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        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">05-May-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">30-May-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64W-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList/>
            <molecule cmlx:templateRef="atom"
                      formalCharge=""
                      id="mol.l202.orient"
                      spinMultiplicity="">
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                  </atom>
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                        id="a29"
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                  </atom>
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                        id="a30"
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                  </atom>
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                        id="a31"
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                  </atom>
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                        id="a33"
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                  </atom>
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                        id="a34"
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                  </atom>
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                        id="a35"
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                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.486295"
                        y3="0.532893"
                        z3="-3.518566">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-9.795169"
                        y3="0.875377"
                        z3="-2.663487">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
               </bondArray>
               <formula concise="C17H17BN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.0062999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H17BN2/c1-18(2)16-12-15(20-14-8-4-3-5-9-14)11-13-7-6-10-19-17(13)16/h3-12,20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,34,30,32,10,8,28,29,11,5,1,4,27,6,2,3,16,15,25/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:37nC3C3C3C3C3C3HC3HC3C3HHHN2BCHHHCHHHNHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s8;s10;s8;s10;s11;s3s11;s2;s16;s17;s17;s17;s16;s21;s21;s21;s6;s25;s25;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;/rC:-3.9712,1.0353,-.2164;-2.6644,.6,-.2174;-1.6255,1.5698,-.0241;-1.973,2.9315,.1932;-3.3331,3.3241,.1966;-4.3313,2.3979,-.0092;-4.7724,.3142,-.3489;-.918,3.8603,.3739;-3.5806,4.3722,.3479;.3787,3.4221,.3278;.6196,2.049,.0948;-1.1513,4.9084,.5408;1.212,4.1035,.4601;1.6442,1.6838,.0479;-.3286,1.1561,-.0783;-2.405,-.9523,-.3242;-1.3102,-1.6738,.545;-.3767,-1.6275,-.0322;-1.0941,-1.1713,1.4917;-1.5352,-2.7303,.7256;-3.3222,-1.8263,-1.268;-4.0397,-2.3686,-.6342;-3.8942,-1.2696,-2.0158;-2.7376,-2.6045,-1.7722;-5.6709,2.7765,.0547;-5.8613,3.6397,.5384;-6.7362,2.2472,-.6836;-8.0402,2.4445,-.2098;-6.5515,1.5624,-1.8916;-9.1301,1.9636,-.9243;-8.1907,2.9709,.7287;-7.6494,1.0649,-2.5862;-5.5532,1.4325,-2.2951;-8.9437,1.2608,-2.1129;-10.1321,2.1294,-.5405;-7.4863,.5329,-3.5186;-9.7952,.8754,-2.6635;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=6</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=10GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">OldChk=Quinoline_Me2.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Quinoline_Me2_restart.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=101/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=6,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=8,20=3,28=1,96=20/1,2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=4,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=4,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=8,19=2,20=3,28=1,96=20/1,2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Quinoline_Me2</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "Quinoline_Me2_restart.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</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="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 15 out of a maximum of 222</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00002 0.00087 0.00145 0.00299 0.00313 0.01049 0.01171 0.01265 0.01541 0.01659 0.01710 0.01769 0.01799 0.01809 0.01892 0.02151 0.02220 0.02306 0.02328 0.02351 0.02512 0.02561 0.02618 0.02652 0.02837 0.02904 0.02963 0.03060 0.03131 0.03839 0.03932 0.04364 0.05162 0.05287 0.09780 0.10652 0.10767 0.11065 0.11095 0.11112 0.11225 0.11624 0.11697 0.11906 0.11939 0.12262 0.12396 0.12822 0.12961 0.13138 0.13539 0.14706 0.16270 0.17299 0.18361 0.18556 0.19187 0.19378 0.19690 0.19872 0.20719 0.20922 0.21386 0.21670 0.23321 0.25126 0.25830 0.26239 0.27610 0.28760 0.29907 0.32910 0.33502 0.34026 0.34278 0.34350 0.34783 0.34978 0.35666 0.36031 0.36285 0.36369 0.36430 0.36594 0.36651 0.36861 0.36981 0.37168 0.37751 0.39079 0.39818 0.41603 0.43038 0.43845 0.44247 0.45981 0.48207 0.48532 0.48944 0.50157 0.50596 0.52781 0.53991 0.54743 0.58980</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-5.81323748e-10</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">2.59670 2.68885 2.05030 2.70538 2.98129 2.68125 2.57140 2.67432 2.67399 2.59527 2.05234 2.63857 2.58380 2.05115 2.66783 2.04719 2.05468 2.47771 2.96464 2.97660 2.07669 2.06260 2.07017 2.08088 2.06557 2.06699 1.90309 2.64729 2.64482 2.64168 2.62056 2.05087 2.62608 2.04692 2.63001 2.04934 2.62601 2.04945 2.04758 2.14072 2.08698 2.05503 2.06489 2.07017 2.14569 2.08592 2.06706 2.12998 2.09361 2.05372 2.13554 2.10357 2.07930 2.10021 2.07733 2.09699 2.10724 2.08360 2.08627 2.11329 2.07033 2.12030 2.09254 2.08822 2.16194 2.03303 2.06668 2.12704 2.07073 2.08259 1.85820 2.00344 1.95422 1.85955 1.85832 1.92065 1.86331 1.99927 1.97000 1.86144 1.84748 1.91199 2.01849 2.20426 2.01296 2.06731 2.14104 2.07460 2.10341 2.08229 2.09745 2.09640 2.09671 2.08998 2.10410 2.08267 2.09634 2.11027 2.07804 2.09475 2.07730 2.10284 2.10304 -0.02260 3.04626 -3.13101 -0.06216 0.00608 -3.07476 3.11507 0.03423 0.02861 -3.09094 -3.03689 0.12675 -2.30542 0.75478 0.75986 -2.46313 -0.01886 -3.13460 3.09987 -0.01588 3.13408 0.01512 0.00213 -3.12398 3.11662 -0.00949 0.00622 3.14050 -3.10886 0.02542 0.00457 3.08504 3.13050 -0.07222 2.74591 -0.73907 -0.33388 2.46433 0.00334 3.13929 -3.13083 0.00512 3.13440 -0.00443 -0.00164 -3.14047 -0.00480 3.13948 -1.76990 0.28292 2.48901 1.45362 -2.77674 -0.57065 -1.52701 0.52920 2.73347 1.53530 -2.69167 -0.48740 2.86700 -0.29772 -0.61703 2.50143 3.12069 -0.02980 0.00132 3.13402 -3.13817 -0.01203 -0.01980 3.10635 0.01697 -3.13894 -3.11565 0.01161 0.02041 -3.13818 -3.10579 0.01880 -0.01652 3.12895 3.13951 0.00180 -0.00215 3.13556 -3.12657 0.01114</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">-0.00003 0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00002 0.00037 -0.00037 0.00004 -0.00008 0.00004 -0.00003 -0.00003 0.00006 -0.00002 0.00001 0.00000 0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00009 -0.00017 0.00027 0.00003 0.00006 -0.00015 0.00016 -0.00007 -0.00003 0.00000 -0.00040 0.00038 -0.00028 0.00026 0.00005 -0.00006 -0.00004 -0.00006 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00043 0.00009 0.00042 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00009 -0.00044 -0.00046 0.00179 0.00191 0.00215 0.00226 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00002 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00013 -0.00045 0.00012 -0.00046 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00171 -0.00145 -0.00156 -0.00180 -0.00154 -0.00165 0.00411 0.00353 0.00359 0.00421 0.00363 0.00369 0.00047 0.00048 -0.00010 -0.00009 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">2.59667 2.68886 2.05029 2.70533 2.98132 2.68123 2.57141 2.67431 2.67399 2.59528 2.05234 2.63859 2.58381 2.05115 2.66783 2.04719 2.05467 2.47771 2.96462 2.97656 2.07669 2.06260 2.07018 2.08089 2.06559 2.06696 1.90309 2.64730 2.64482 2.64168 2.62055 2.05087 2.62608 2.04692 2.63002 2.04934 2.62601 2.04946 2.04758 2.14066 2.08704 2.05502 2.06491 2.07054 2.14532 2.08596 2.06698 2.13002 2.09358 2.05370 2.13560 2.10356 2.07931 2.10021 2.07738 2.09696 2.10723 2.08360 2.08627 2.11329 2.07035 2.12029 2.09253 2.08823 2.16192 2.03304 2.06667 2.12694 2.07056 2.08286 1.85823 2.00350 1.95408 1.85971 1.85824 1.92063 1.86331 1.99887 1.97038 1.86116 1.84774 1.91204 2.01843 2.20422 2.01289 2.06729 2.14107 2.07460 2.10341 2.08229 2.09745 2.09639 2.09672 2.08997 2.10410 2.08266 2.09634 2.11028 2.07804 2.09475 2.07730 2.10284 2.10304 -0.02249 3.04668 -3.13092 -0.06174 0.00601 -3.07484 3.11501 0.03417 0.02855 -3.09102 -3.03732 0.12629 -2.30362 0.75669 0.76201 -2.46086 -0.01886 -3.13459 3.09988 -0.01585 3.13408 0.01509 0.00217 -3.12395 3.11664 -0.00948 0.00620 3.14049 -3.10886 0.02542 0.00457 3.08504 3.13050 -0.07221 2.74603 -0.73952 -0.33376 2.46388 0.00333 3.13929 -3.13084 0.00512 3.13442 -0.00441 -0.00163 -3.14046 -0.00480 3.13947 -1.77161 0.28148 2.48745 1.45182 -2.77828 -0.57231 -1.52290 0.53274 2.73707 1.53951 -2.68804 -0.48371 2.86747 -0.29724 -0.61714 2.50134 3.12070 -0.02978 0.00132 3.13403 -3.13818 -0.01202 -0.01979 3.10637 0.01697 -3.13894 -3.11567 0.01161 0.02041 -3.13818 -3.10581 0.01878 -0.01652 3.12896 3.13951 0.00180 -0.00215 3.13556 -3.12658 0.01113</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000004 0.000001 0.013094 0.001654</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.599286e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 2 2 3 3 4 4 5 5 6 8 8 10 10 11 11 16 16 17 17 17 21 21 21 25 25 27 27 28 28 29 29 30 30 32 32 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 6 7 3 16 4 15 5 8 6 9 25 10 12 11 13 14 15 17 21 18 19 20 22 23 24 26 27 28 29 30 31 32 33 34 35 34 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3741 1.4229 1.085 1.4316 1.5776 1.4189 1.3607 1.4152 1.415 1.3734 1.0861 1.3963 1.3673 1.0854 1.4118 1.0833 1.0873 1.3111 1.5688 1.5751 1.0989 1.0915 1.0955 1.1012 1.0931 1.0938 1.0071 1.4009 1.3996 1.3979 1.3867 1.0853 1.3897 1.0832 1.3917 1.0845 1.3896 1.0845 1.0835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 10 8 8 11 10 10 14 3 2 2 17 16 16 16 18 18 19 16 16 16 22 22 23 6 6 26 25 25 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 11 11 11 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 7 7 3 16 16 4 15 15 5 8 8 6 9 9 5 25 25 10 12 12 11 13 13 14 15 15 11 17 21 21 18 19 20 19 20 20 22 23 24 23 24 24 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">122.6543 119.5751 117.7445 118.3095 118.612 122.9388 119.5146 118.4338 122.0391 119.9553 117.6696 122.3577 120.5259 119.1349 120.3332 119.0223 120.1484 120.7362 119.3815 119.5343 121.0829 118.6214 121.4841 119.8937 119.6461 123.8699 116.4838 118.4122 121.8702 118.644 119.3234 106.4671 114.7887 111.9686 106.5441 106.4737 110.0454 106.7597 114.5496 112.8729 106.6525 105.853 109.5487 115.6507 126.2951 115.3339 118.4483 122.6728 118.8659 120.5163 119.3065 120.1753 120.1147 120.1327 119.7468 120.5558 119.3279 120.1112 120.9098 119.0629 120.0202 119.0207 120.4836 120.4954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">6 6 7 7 2 2 7 7 1 1 16 16 1 1 3 3 2 2 15 15 2 4 3 3 8 8 3 3 5 5 4 4 9 9 1 1 5 5 4 4 12 12 8 8 13 13 10 14 2 2 2 21 21 21 2 2 2 17 17 17 6 6 26 26 25 25 29 29 25 25 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">2 2 2 2 6 6 6 6 3 3 3 3 16 16 16 16 4 4 4 4 15 15 5 5 5 5 8 8 8 8 6 6 6 6 25 25 25 25 10 10 10 10 11 11 11 11 15 15 17 17 17 17 17 17 21 21 21 21 21 21 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">3 16 3 16 5 25 5 25 4 15 4 15 17 21 17 21 5 8 5 8 11 11 6 9 6 9 10 12 10 12 1 25 1 25 26 27 26 27 11 13 11 13 14 15 14 15 3 3 18 19 20 18 19 20 22 23 24 22 23 24 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-1.2946 174.5377 -179.3938 -3.5614 0.3484 -176.1706 178.4805 1.9614 1.6394 -177.0976 -174.0008 7.2622 -132.0907 43.2456 43.5369 -141.1267 -1.0806 -179.5994 177.6092 -0.9096 179.5696 0.8662 0.1222 -178.991 178.5692 -0.5439 0.3562 179.9373 -178.1245 1.4566 0.2618 176.7597 179.3642 -4.1378 157.3288 -42.3455 -19.1299 141.1959 0.1912 179.8679 -179.3832 0.2935 179.588 -0.2538 -0.094 -179.9358 -0.2749 179.8787 -101.408 16.2103 142.6096 83.2864 -159.0952 -32.696 -87.4914 30.3211 156.6166 87.9662 -154.2213 -27.9258 164.2668 -17.0581 -35.3535 143.3215 178.8021 -1.7072 0.0757 179.5663 -179.8041 -0.689 -1.1343 177.9807 0.9725 -179.8483 -178.5137 0.6655 1.1696 -179.8045 -177.9488 1.077 -0.9466 179.2759 179.8807 0.1031 -0.123 179.6546 -179.1395</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.377408 0.000000 2.413508 1.434270 0.000000 2.785014 2.466231 1.421978 0.000000 2.411791 2.835414 2.458120 1.415715 0.000000 1.424611 2.460598 2.829712 2.426370 1.377144 0.000000 1.085955 2.131340 3.403632 3.870449 3.380616 2.156804 0.000000 4.201360 3.745511 2.430056 1.417172 2.480303 3.733091 5.287082 0.000000 3.406780 3.922800 3.437148 2.164265 1.087435 2.142132 4.286363 2.711512 0.000000 4.991471 4.185882 2.751647 2.406081 3.715450 4.831822 6.053939 1.369488 4.071748 0.000000 4.711726 3.603011 2.298792 2.740477 4.154634 4.964317 5.681547 2.392284 4.806608 1.413438 0.000000 4.850449 4.628903 3.419098 2.168961 2.718271 4.088721 5.916974 1.086684 2.495283 2.143672 3.392861 0.000000 6.061123 5.268738 3.834757 3.404242 4.618970 5.818682 7.129201 2.145521 4.801403 1.084527 2.169217 2.497843 0.000000 5.658892 4.450683 3.272475 3.829069 5.242781 6.018282 6.573072 3.377590 5.883534 2.168303 1.088692 4.296024 2.492371 0.000000 3.647224 2.405070 1.362395 2.435115 3.715301 4.191497 4.530891 2.804396 4.593543 2.408332 1.313930 3.891049 3.369090 2.046044 0.000000 2.532715 1.577395 2.656806 3.941782 4.406834 3.877297 2.684910 5.085189 5.493933 5.225819 4.281546 6.055384 6.265684 4.845966 2.969355 0.000000 3.872962 2.754162 3.308272 4.666014 5.403098 5.100327 4.091188 5.550619 6.461257 5.372891 4.217373 6.584167 6.304472 4.499888 3.059457 1.573185 0.000000 4.477146 3.198385 3.432584 4.835620 5.771651 5.643024 4.815867 5.529350 6.812192 5.118464 3.811206 6.606566 5.967491 3.880066 2.784362 2.157660 1.098553 0.000000 4.007996 2.919617 3.177057 4.392118 5.186452 5.046884 4.373062 5.157204 6.182287 4.962132 3.906176 6.153860 5.848554 4.211174 2.909850 2.250341 1.093378 1.745057 0.000000 4.582683 3.640796 4.365966 5.703591 6.337912 5.887014 4.571938 6.628786 7.400811 6.455522 5.280453 7.650634 7.370163 5.481998 4.148036 2.240583 1.095197 1.769955 1.792278 0.000000 3.116950 2.724605 3.994966 5.156735 5.354635 4.521824 2.743987 6.388537 6.410848 6.617326 5.693271 7.303507 7.662123 6.222351 4.389961 1.579853 2.712672 3.200472 3.606878 2.825782 0.000000 3.430118 3.298196 4.659610 5.748648 5.796311 4.816211 2.795700 7.039936 6.827444 7.347112 6.461892 7.917018 8.406321 7.013824 5.148270 2.185015 3.053413 3.785397 3.824845 2.872630 1.100272 0.000000 2.925060 2.870890 4.144387 5.120527 5.129518 4.203388 2.461380 6.394077 6.124970 6.764752 5.986827 7.226881 7.814945 6.607182 4.727699 2.275863 3.660306 4.054043 4.489124 3.900403 1.093668 1.771370 0.000000 4.146044 3.562494 4.660177 5.924025 6.275284 5.538237 3.832078 7.050515 7.340239 7.102163 6.034177 8.019346 8.098118 6.395469 4.776426 2.221943 2.876280 3.091264 3.925311 2.774942 1.096153 1.745289 1.782911 0.000000 2.448355 3.721620 4.222274 3.703778 2.405262 1.393547 2.651986 4.885386 2.646069 6.090098 6.332626 5.020834 7.021365 7.396277 5.584255 4.971218 6.249925 6.887070 6.212634 6.919471 5.333979 5.441305 4.880021 6.395032 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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a25"
                                 x3="-5.695632"
                                 y3="2.704798"
                                 z3="0.166634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.883106"
                                 y3="3.565539"
                                 z3="0.65466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.744983"
                                 y3="2.225524"
                                 z3="-0.628126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.058414"
                                 y3="2.414796"
                                 z3="-0.183274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.533064"
                                 y3="1.592189"
                                 z3="-1.856193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-9.130412"
                                 y3="1.979649"
                                 z3="-0.947808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.23098"
                                 y3="2.899314"
                                 z3="0.772383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.614142"
                                 y3="1.140638"
                                 z3="-2.603545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.52657"
                                 y3="1.464341"
                                 z3="-2.235544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-8.917409"
                                 y3="1.329871"
                                 z3="-2.159982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-10.140237"
                                 y3="2.138477"
                                 z3="-0.585743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.429953"
                                 y3="0.648759"
                                 z3="-3.552398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-9.755592"
                                 y3="0.979978"
                                 z3="-2.750804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H17BN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.0062999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C17H17BN2/c1-18(2)16-12-15(20-14-8-4-3-5-9-14)11-13-7-6-10-19-17(13)16/h3-12,20H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,34,30,32,10,8,28,29,11,5,1,4,27,6,2,3,16,15,25/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:37nC3C3C3C3C3C3HC3HC3C3HHHN2BCHHHCHHHNHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s8;s10;s8;s10;s11;s3s11;s2;s16;s17;s17;s17;s16;s21;s21;s21;s6;s25;s25;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;/rC:-3.9802,.9953,-.1569;-2.6709,.5799,-.1955;-1.6418,1.5629,-.0397;-1.9977,2.9182,.1831;-3.3618,3.2926,.2269;-4.3489,2.3528,.0576;-4.7767,.2663,-.263;-.9495,3.8584,.323;-3.619,4.3363,.3817;.3475,3.4353,.2326;.5974,2.066,-.003;-1.1875,4.9036,.4934;1.1762,4.126,.3323;1.6224,1.7126,-.0846;-.3446,1.1639,-.1373;-2.3715,-.9649,-.3088;-1.331,-1.6776,.6243;-.4157,-1.8054,.0298;-1.0481,-1.1094,1.5122;-1.6585,-2.6831,.9105;-3.2231,-1.8273,-1.3148;-4.1219,-2.1555,-.7699;-3.5724,-1.2835,-2.1963;-2.7126,-2.7426,-1.6279;-5.6956,2.7048,.1666;-5.8831,3.5655,.6547;-6.745,2.2255,-.6281;-8.0584,2.4148,-.1833;-6.5331,1.5922,-1.8562;-9.1304,1.9796,-.9478;-8.231,2.8993,.7724;-7.6141,1.1406,-2.6035;-5.5266,1.4643,-2.2355;-8.9174,1.3299,-2.16;-10.1402,2.1385,-.5857;-7.43,.6488,-3.5524;-9.7556,.98,-2.7508;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.374112 0.000000 2.409060 1.431623 0.000000 2.782601 2.462539 1.418859 0.000000 2.409727 2.830943 2.453803 1.415187 0.000000 1.422879 2.454117 2.821605 2.421413 1.373359 0.000000 1.084971 2.130030 3.399715 3.867011 3.376367 2.153857 0.000000 4.196650 3.739032 2.424885 1.415013 2.479620 3.727302 5.281394 0.000000 3.403311 3.916954 3.431981 2.163068 1.086052 2.138262 4.280262 2.712528 0.000000 4.983377 4.177053 2.745499 2.402123 3.712094 4.822730 6.045290 1.367291 4.070271 0.000000 4.703580 3.595443 2.295322 2.737796 4.151203 4.954923 5.673321 2.389941 4.804156 1.411754 0.000000 4.847295 4.622711 3.413346 2.166709 2.719230 4.085458 5.912581 1.085424 2.499291 2.140101 3.388821 0.000000 6.052096 5.258652 3.827408 3.399226 4.615078 5.809109 7.119520 2.142488 4.799993 1.083327 2.165899 2.493462 0.000000 5.648712 4.441576 3.267950 3.824980 5.237895 6.007154 6.562856 3.374209 5.879896 2.166513 1.087288 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0.000000 3.299365 4.467103 4.741427 3.967046 2.571856 2.044788 3.598776 4.953376 2.407251 6.246272 6.684146 4.885215 7.088812 7.766101 6.088543 5.812435 6.943553 7.689596 6.779955 7.547076 6.327505 6.153188 6.081169 7.419908 1.007070 0.000000 3.062620 4.415118 5.179531 4.865613 3.649027 2.495549 2.801102 6.095750 3.904756 7.246253 7.370647 6.270223 8.202360 8.400671 6.506390 5.422915 6.790727 7.532656 6.939554 7.234263 5.413006 5.108257 4.983742 6.476255 1.400887 2.045485 0.000000 4.318305 5.691410 6.474482 6.092568 4.795491 3.717873 3.923300 7.271624 4.870323 8.477872 8.664689 7.339056 9.405922 9.706730 7.814734 6.616559 7.915663 8.733066 8.027410 8.254950 6.531161 6.060373 6.152555 7.567252 2.406092 2.599674 1.399578 0.000000 3.124266 4.324212 5.217741 5.146478 4.157790 3.001965 2.716853 6.407843 4.585889 7.423123 7.382545 6.712764 8.404869 8.346513 6.437034 5.123643 6.626137 7.247241 6.980675 7.049426 4.789765 4.586855 4.141342 5.782586 2.455814 3.258978 1.397917 2.408741 0.000000 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6.381753 6.485452 4.121725 4.150277 3.372077 5.097636 2.708833 3.591021 2.155858 3.394910 1.083182 3.861539 4.291923 2.144333 0.000000 5.338595 6.590926 7.581827 7.476275 6.357187 5.180304 4.677142 8.720424 6.600937 9.797778 9.783943 8.919849 10.766147 10.748990 8.809779 7.179248 8.622671 9.322226 9.020056 8.844442 6.565601 6.089121 5.949785 7.440925 4.205166 4.703979 2.805034 2.412947 2.417892 1.391743 3.396042 1.389627 3.394346 0.000000 6.279910 7.640171 8.535362 8.215796 6.923818 5.830929 5.690097 9.394309 6.949340 10.599280 10.753657 9.431982 11.526225 11.780987 9.854225 8.370219 9.676205 10.511878 9.880148 9.870504 8.006603 7.395458 7.578926 8.948768 4.543271 4.658140 3.396635 2.138299 3.863181 1.084465 2.463462 3.383543 4.945930 2.151135 0.000000 4.852873 5.824251 6.832080 6.972328 6.149982 5.042700 4.243418 8.204660 6.602948 9.087373 8.890712 8.569742 10.062169 9.752026 7.882313 6.221960 7.749441 8.249512 8.334857 8.020532 5.369837 5.152649 4.522514 6.120292 4.589812 5.347867 3.392159 3.855496 2.138126 3.383300 4.940686 1.084525 2.454006 2.148316 4.285550 0.000000 6.331199 7.542033 8.574567 8.517560 7.422597 6.245346 5.611457 9.761166 7.663928 10.816767 10.766325 9.966550 11.785846 11.709122 9.768900 8.016892 9.456613 10.135256 9.917641 9.611810 7.253703 6.744929 6.607752 8.044978 5.288642 5.768749 3.888563 3.395781 3.399973 2.154295 4.291985 2.152512 4.287742 1.083534 2.485470 2.482108 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6321943 0.1935753 0.1582165</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">6 6 6 6 6 6 1 6 1 6 6 1 1 1 7 5 6 1 1 1 6 1 1 1 7 1 6 6 6 6 1 6 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000959108 0.000525002 0.000132680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001189142 0.001590314 0.000064224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000315595 0.000138321 0.000094474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000591681 -0.000633915 0.000051355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001038548 -0.001284262 -0.000672994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002659364 0.000105055 0.000233625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000801493 0.000555787 0.000141456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000674910 -0.001057525 -0.000172860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000238926 -0.000838011 -0.000113888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001720969 -0.000416434 -0.000096186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001392007 -0.000702678 -0.000250656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000267146 -0.000825677 -0.000136895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000625627 -0.000592896 -0.000104314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000945743 0.000198132 0.000003373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000705884 0.003385752 0.000460408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000227964 -0.002155027 0.000127342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001167159 0.000633466 -0.000293762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000295814 -0.000160916 0.000020199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055378 -0.000150314 -0.000438141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001249 0.000489912 -0.000172255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000640310 0.000970356 0.000396113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000250507 0.000180791 -0.000101207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000363825 -0.000333773 0.000380069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000208757 0.000336401 0.000286354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000509111 0.000477337 0.000382563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000092778 -0.000797883 -0.000339184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001014655 -0.000440674 -0.001234957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120297 -0.000774674 -0.001003749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000880805 0.000471385 0.001025840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001032771 0.000036368 -0.000194591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011770 -0.000436832 -0.000772693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135686 0.000642408 0.000740343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001024962 0.000026959 0.000213082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000921003 0.000263702 0.000476770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000810971 -0.000171972 -0.000339302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000199313 0.000433334 0.000749362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000716122 0.000312683 0.000458001</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.003385752</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000763623</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-792.357113863</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT30013S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-05-05T08:26:17.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">C C C C C C H C H C C H H H N B C H H H C H H H N H C C C C H C H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.628836 0.084311 -0.779579 0.739267 -0.447326 0.179625 0.254040 0.139801 0.201634 -0.603092 -0.008657 0.228647 0.239343 0.243330 0.135061 0.337466 -0.701884 0.169189 0.180643 0.133324 -0.752185 0.178886 0.139664 0.177985 -0.083117 0.316348 -0.103811 -0.491749 0.352203 -0.409962 0.210255 -0.210869 0.242587 -0.326334 0.223819 0.232076 0.207898</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
                  </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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">C C C C C C H C H C C H H H N B C H H H C H H H N H C C C C H C H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.716183 0.298119 -0.645121 0.746619 -0.495820 0.097820 0.258101 0.033651 0.205944 -0.522773 -0.043207 0.225490 0.240000 0.242660 0.142287 0.320827 -0.760514 0.166180 0.177851 0.135652 -0.726737 0.177690 0.164101 0.159665 -0.073460 0.314652 -0.162012 -0.512786 0.339950 -0.381552 0.209265 -0.184329 0.235829 -0.328096 0.222683 0.231542 0.206012</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">65 66 67 68 69 70 71 72 73 74</array>
                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                        <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.341085 -0.337927 -0.335198 -0.314814 -0.272405 -0.001907 0.033271 0.038870 0.043764 0.044016</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.806474 1.149494 1.176029 1.242633 1.469149 1.320403 1.034194 0.357051 0.832562 0.209522</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.889306001730D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0117 2.8445 0.6201</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0821</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.4882 -101.5672 -119.4679</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7194 -3.1942 7.2798</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.0196 5.9406 -11.9602 -6.7194 -3.1942 7.2798</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1231.3311 -436.3913 145.9893 425.8850 -112.6240 71.0334 449.4031 -186.5669 86.6311 -40.4067</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15689.2045 -3223.4960 -858.1219 1703.2754 -1302.7781 1961.4279 245.1452 -1162.8695 120.6823 -3346.8457 -2954.2661 -815.3163 337.6035 -611.7693 764.8582</array>
                  </list>
               </property>
            </propertyList>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList/>
            <molecule cmlx:templateRef="atom"
                      formalCharge=""
                      id="mol.l202.orient"
                      spinMultiplicity="">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-3.98015"
                        y3="0.99535"
                        z3="-0.156943">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.670916"
                        y3="0.579897"
                        z3="-0.195507">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.641833"
                        y3="1.562875"
                        z3="-0.039653">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.997743"
                        y3="2.918181"
                        z3="0.183131">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.361814"
                        y3="3.292551"
                        z3="0.226871">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.348871"
                        y3="2.352775"
                        z3="0.0576">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-4.776655"
                        y3="0.26631"
                        z3="-0.26297">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.949526"
                        y3="3.858356"
                        z3="0.323036">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.618971"
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                        z3="0.381737">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="0.347529"
                        y3="3.43533"
                        z3="0.232589">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="0.597373"
                        y3="2.065977"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.187476"
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                        z3="0.49339">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a13"
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                        y3="4.126003"
                        z3="0.332297">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="1.622378"
                        y3="1.712562"
                        z3="-0.084599">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="N"
                        id="a15"
                        x3="-0.344587"
                        y3="1.163872"
                        z3="-0.13727">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                        z3="-0.308757">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.331025"
                        y3="-1.677605"
                        z3="0.624316">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.415696"
                        y3="-1.805384"
                        z3="0.029755">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.04809"
                        y3="-1.10939"
                        z3="1.51224">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.658451"
                        y3="-2.683076"
                        z3="0.910512">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.223111"
                        y3="-1.827312"
                        z3="-1.314833">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.121897"
                        y3="-2.155529"
                        z3="-0.769859">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.572424"
                        y3="-1.283508"
                        z3="-2.196322">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.712645"
                        y3="-2.742623"
                        z3="-1.627949">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a25"
                        x3="-5.695632"
                        y3="2.704798"
                        z3="0.166634">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.883106"
                        y3="3.565539"
                        z3="0.65466">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.744983"
                        y3="2.225524"
                        z3="-0.628126">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="-8.058414"
                        y3="2.414796"
                        z3="-0.183274">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.533064"
                        y3="1.592189"
                        z3="-1.856193">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a30"
                        x3="-9.130412"
                        y3="1.979649"
                        z3="-0.947808">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="-8.23098"
                        y3="2.899314"
                        z3="0.772383">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.614142"
                        y3="1.140638"
                        z3="-2.603545">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.52657"
                        y3="1.464341"
                        z3="-2.235544">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="-8.917409"
                        y3="1.329871"
                        z3="-2.159982">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-10.140237"
                        y3="2.138477"
                        z3="-0.585743">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.429953"
                        y3="0.648759"
                        z3="-3.552398">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-9.755592"
                        y3="0.979978"
                        z3="-2.750804">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
               </bondArray>
               <formula concise="C17H17BN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.0062999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H17BN2/c1-18(2)16-12-15(20-14-8-4-3-5-9-14)11-13-7-6-10-19-17(13)16/h3-12,20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,34,30,32,10,8,28,29,11,5,1,4,27,6,2,3,16,15,25/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:37nC3C3C3C3C3C3HC3HC3C3HHHN2BCHHHCHHHNHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s8;s10;s8;s10;s11;s3s11;s2;s16;s17;s17;s17;s16;s21;s21;s21;s6;s25;s25;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;/rC:-3.9802,.9953,-.1569;-2.6709,.5799,-.1955;-1.6418,1.5629,-.0397;-1.9977,2.9182,.1831;-3.3618,3.2926,.2269;-4.3489,2.3528,.0576;-4.7767,.2663,-.263;-.9495,3.8584,.323;-3.619,4.3363,.3817;.3475,3.4353,.2326;.5974,2.066,-.003;-1.1875,4.9036,.4934;1.1762,4.126,.3323;1.6224,1.7126,-.0846;-.3446,1.1639,-.1373;-2.3715,-.9649,-.3088;-1.331,-1.6776,.6243;-.4157,-1.8054,.0298;-1.0481,-1.1094,1.5122;-1.6585,-2.6831,.9105;-3.2231,-1.8273,-1.3148;-4.1219,-2.1555,-.7699;-3.5724,-1.2835,-2.1963;-2.7126,-2.7426,-1.6279;-5.6956,2.7048,.1666;-5.8831,3.5655,.6547;-6.745,2.2255,-.6281;-8.0584,2.4148,-.1833;-6.5331,1.5922,-1.8562;-9.1304,1.9796,-.9478;-8.231,2.8993,.7724;-7.6141,1.1406,-2.6035;-5.5266,1.4643,-2.2355;-8.9174,1.3299,-2.16;-10.1402,2.1385,-.5857;-7.43,.6488,-3.5524;-9.7556,.98,-2.7508;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Quinoline_Me2</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 2 2 3 3 4 4 5 5 6 8 8 10 10 11 11 16 16 17 17 17 21 21 21 25 25 27 27 28 28 29 29 30 30 32 32 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 6 7 3 16 4 15 5 8 6 9 25 10 12 11 13 14 15 17 21 18 19 20 22 23 24 26 27 28 29 30 31 32 33 34 35 34 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3741 1.4229 1.085 1.4316 1.5776 1.4189 1.3607 1.4152 1.415 1.3734 1.0861 1.3963 1.3673 1.0854 1.4118 1.0833 1.0873 1.3111 1.5688 1.5751 1.0989 1.0915 1.0955 1.1012 1.0931 1.0938 1.0071 1.4009 1.3996 1.3979 1.3867 1.0853 1.3897 1.0832 1.3917 1.0845 1.3896 1.0845 1.0835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 10 8 8 11 10 10 14 3 2 2 17 16 16 16 18 18 19 16 16 16 22 22 23 6 6 26 25 25 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 11 11 11 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 7 7 3 16 16 4 15 15 5 8 8 6 9 9 5 25 25 10 12 12 11 13 13 14 15 15 11 17 21 21 18 19 20 19 20 20 22 23 24 23 24 24 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">122.6543 119.5751 117.7445 118.3095 118.612 122.9388 119.5146 118.4338 122.0391 119.9553 117.6696 122.3577 120.5259 119.1349 120.3332 119.0223 120.1484 120.7362 119.3815 119.5343 121.0829 118.6214 121.4841 119.8937 119.6461 123.8699 116.4838 118.4122 121.8702 118.644 119.3234 106.4671 114.7887 111.9686 106.5441 106.4737 110.0454 106.7597 114.5496 112.8729 106.6525 105.853 109.5487 115.6507 126.2951 115.3339 118.4483 122.6728 118.8659 120.5163 119.3065 120.1753 120.1147 120.1327 119.7468 120.5558 119.3279 120.1112 120.9098 119.0629 120.0202 119.0207 120.4836 120.4954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">6 6 7 7 2 2 7 7 1 1 16 16 1 1 3 3 2 2 15 15 2 4 3 3 8 8 3 3 5 5 4 4 9 9 1 1 5 5 4 4 12 12 8 8 13 13 10 14 2 2 2 21 21 21 2 2 2 17 17 17 6 6 26 26 25 25 29 29 25 25 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">2 2 2 2 6 6 6 6 3 3 3 3 16 16 16 16 4 4 4 4 15 15 5 5 5 5 8 8 8 8 6 6 6 6 25 25 25 25 10 10 10 10 11 11 11 11 15 15 17 17 17 17 17 17 21 21 21 21 21 21 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">3 16 3 16 5 25 5 25 4 15 4 15 17 21 17 21 5 8 5 8 11 11 6 9 6 9 10 12 10 12 1 25 1 25 26 27 26 27 11 13 11 13 14 15 14 15 3 3 18 19 20 18 19 20 22 23 24 22 23 24 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-1.2946 174.5377 -179.3938 -3.5614 0.3484 -176.1706 178.4805 1.9614 1.6394 -177.0976 -174.0008 7.2622 -132.0907 43.2456 43.5369 -141.1267 -1.0806 -179.5994 177.6092 -0.9096 179.5696 0.8662 0.1222 -178.991 178.5692 -0.5439 0.3562 179.9373 -178.1245 1.4566 0.2618 176.7597 179.3642 -4.1378 157.3288 -42.3455 -19.1299 141.1959 0.1912 179.8679 -179.3832 0.2935 179.588 -0.2538 -0.094 -179.9358 -0.2749 179.8787 -101.408 16.2103 142.6096 83.2864 -159.0952 -32.696 -87.4914 30.3211 156.6166 87.9662 -154.2213 -27.9258 164.2668 -17.0581 -35.3535 143.3215 178.8021 -1.7072 0.0757 179.5663 -179.8041 -0.689 -1.1343 177.9807 0.9725 -179.8483 -178.5137 0.6655 1.1696 -179.8045 -177.9488 1.077 -0.9466 179.2759 179.8807 0.1031 -0.123 179.6546 -179.1395 0.638</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">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="105">0.00007 0.00147 0.00197 0.00292 0.00309 0.01114 0.01161 0.01347 0.01540 0.01585 0.01665 0.01759 0.01776 0.01804 0.01893 0.02120 0.02223 0.02291 0.02304 0.02319 0.02477 0.02548 0.02577 0.02632 0.02821 0.02865 0.02949 0.03045 0.03081 0.03802 0.03824 0.03937 0.05173 0.05202 0.09591 0.10260 0.10632 0.10763 0.10906 0.10915 0.10958 0.11423 0.11518 0.11718 0.11923 0.12073 0.12255 0.12731 0.12799 0.12993 0.13275 0.14282 0.15799 0.17121 0.18227 0.18363 0.18957 0.19390 0.19606 0.19838 0.20439 0.20771 0.21226 0.21326 0.23114 0.24589 0.25626 0.25933 0.26935 0.27781 0.29094 0.32721 0.33167 0.33373 0.33648 0.33935 0.34275 0.34532 0.35208 0.35378 0.35724 0.35856 0.35910 0.36038 0.36081 0.36304 0.36380 0.36538 0.37007 0.37954 0.39005 0.40882 0.42157 0.42759 0.43661 0.44795 0.47274 0.47936 0.48121 0.49392 0.50015 0.51882 0.52873 0.53444 0.57694</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 86.20 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00062853 0.00000044</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000039 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">2.59670 2.68885 2.05030 2.70538 2.98129 2.68125 2.57140 2.67432 2.67399 2.59527 2.05234 2.63857 2.58380 2.05115 2.66783 2.04719 2.05468 2.47771 2.96464 2.97660 2.07669 2.06260 2.07017 2.08088 2.06557 2.06699 1.90309 2.64729 2.64482 2.64168 2.62056 2.05087 2.62608 2.04692 2.63001 2.04934 2.62601 2.04945 2.04758 2.14072 2.08698 2.05503 2.06489 2.07017 2.14569 2.08592 2.06706 2.12998 2.09361 2.05372 2.13554 2.10357 2.07930 2.10021 2.07733 2.09699 2.10724 2.08360 2.08627 2.11329 2.07033 2.12030 2.09254 2.08822 2.16194 2.03303 2.06668 2.12704 2.07073 2.08259 1.85820 2.00344 1.95422 1.85955 1.85832 1.92065 1.86331 1.99927 1.97000 1.86144 1.84748 1.91199 2.01849 2.20426 2.01296 2.06731 2.14104 2.07460 2.10341 2.08229 2.09745 2.09640 2.09671 2.08998 2.10410 2.08267 2.09634 2.11027 2.07804 2.09475 2.07730 2.10284 2.10304 -0.02260 3.04626 -3.13101 -0.06216 0.00608 -3.07476 3.11507 0.03423 0.02861 -3.09094 -3.03689 0.12675 -2.30542 0.75478 0.75986 -2.46313 -0.01886 -3.13460 3.09987 -0.01588 3.13408 0.01512 0.00213 -3.12398 3.11662 -0.00949 0.00622 3.14050 -3.10886 0.02542 0.00457 3.08504 3.13050 -0.07222 2.74591 -0.73907 -0.33388 2.46433 0.00334 3.13929 -3.13083 0.00512 3.13440 -0.00443 -0.00164 -3.14047 -0.00480 3.13948 -1.76990 0.28292 2.48901 1.45362 -2.77674 -0.57065 -1.52701 0.52920 2.73347 1.53530 -2.69167 -0.48740 2.86700 -0.29772 -0.61703 2.50143 3.12069 -0.02980 0.00132 3.13402 -3.13817 -0.01203 -0.01980 3.10635 0.01697 -3.13894 -3.11565 0.01161 0.02041 -3.13818 -3.10579 0.01880 -0.01652 3.12895 3.13951 0.00180 -0.00215 3.13556 -3.12657 0.01114</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">-0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00013 -0.00013 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00008 0.00010 0.00002 0.00002 -0.00006 0.00006 -0.00002 -0.00002 0.00006 -0.00019 0.00013 -0.00011 0.00011 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00019 0.00003 0.00018 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00019 -0.00019 0.00063 0.00070 0.00079 0.00086 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00024 0.00004 -0.00025 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00061 -0.00051 -0.00057 -0.00068 -0.00058 -0.00064 0.00162 0.00142 0.00138 0.00169 0.00149 0.00145 0.00026 0.00027 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">-0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00013 -0.00013 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00008 0.00010 0.00002 0.00002 -0.00006 0.00006 -0.00002 -0.00002 0.00006 -0.00019 0.00013 -0.00011 0.00011 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00019 0.00003 0.00018 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00019 -0.00019 0.00063 0.00070 0.00079 0.00086 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00024 0.00004 -0.00025 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00061 -0.00051 -0.00057 -0.00068 -0.00058 -0.00064 0.00162 0.00142 0.00138 0.00169 0.00149 0.00145 0.00026 0.00027 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">2.59669 2.68885 2.05030 2.70536 2.98131 2.68125 2.57140 2.67431 2.67399 2.59527 2.05234 2.63858 2.58380 2.05115 2.66783 2.04719 2.05468 2.47771 2.96463 2.97659 2.07669 2.06260 2.07017 2.08087 2.06558 2.06698 1.90309 2.64730 2.64482 2.64168 2.62055 2.05087 2.62608 2.04691 2.63001 2.04934 2.62601 2.04945 2.04758 2.14070 2.08700 2.05502 2.06489 2.07030 2.14556 2.08594 2.06703 2.12999 2.09360 2.05371 2.13556 2.10357 2.07930 2.10021 2.07735 2.09697 2.10724 2.08360 2.08627 2.11329 2.07034 2.12030 2.09254 2.08822 2.16193 2.03303 2.06668 2.12702 2.07065 2.08269 1.85823 2.00346 1.95416 1.85961 1.85830 1.92064 1.86336 1.99908 1.97014 1.86133 1.84759 1.91199 2.01846 2.20424 2.01292 2.06730 2.14106 2.07460 2.10341 2.08229 2.09745 2.09640 2.09672 2.08997 2.10410 2.08266 2.09634 2.11028 2.07804 2.09475 2.07730 2.10284 2.10304 -0.02255 3.04645 -3.13098 -0.06198 0.00605 -3.07480 3.11505 0.03421 0.02858 -3.09097 -3.03708 0.12656 -2.30479 0.75548 0.76065 -2.46226 -0.01886 -3.13459 3.09987 -0.01586 3.13408 0.01511 0.00215 -3.12396 3.11662 -0.00949 0.00621 3.14049 -3.10885 0.02543 0.00457 3.08505 3.13049 -0.07221 2.74596 -0.73931 -0.33384 2.46408 0.00334 3.13929 -3.13083 0.00512 3.13441 -0.00442 -0.00163 -3.14047 -0.00480 3.13947 -1.77051 0.28242 2.48844 1.45294 -2.77731 -0.57129 -1.52539 0.53062 2.73486 1.53699 -2.69018 -0.48594 2.86726 -0.29745 -0.61707 2.50141 3.12070 -0.02978 0.00132 3.13403 -3.13818 -0.01203 -0.01980 3.10636 0.01697 -3.13894 -3.11566 0.01161 0.02041 -3.13818 -3.10580 0.01879 -0.01652 3.12896 3.13951 0.00180 -0.00214 3.13556 -3.12658 0.01113</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000004 0.000001 0.004998 0.000629</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.472990e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 2 2 3 3 4 4 5 5 6 8 8 10 10 11 11 16 16 17 17 17 21 21 21 25 25 27 27 28 28 29 29 30 30 32 32 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 6 7 3 16 4 15 5 8 6 9 25 10 12 11 13 14 15 17 21 18 19 20 22 23 24 26 27 28 29 30 31 32 33 34 35 34 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3741 1.4229 1.085 1.4316 1.5776 1.4189 1.3607 1.4152 1.415 1.3734 1.0861 1.3963 1.3673 1.0854 1.4118 1.0833 1.0873 1.3111 1.5688 1.5751 1.0989 1.0915 1.0955 1.1012 1.0931 1.0938 1.0071 1.4009 1.3996 1.3979 1.3867 1.0853 1.3897 1.0832 1.3917 1.0845 1.3896 1.0845 1.0835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 10 8 8 11 10 10 14 3 2 2 17 16 16 16 18 18 19 16 16 16 22 22 23 6 6 26 25 25 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 11 11 11 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 7 7 3 16 16 4 15 15 5 8 8 6 9 9 5 25 25 10 12 12 11 13 13 14 15 15 11 17 21 21 18 19 20 19 20 20 22 23 24 23 24 24 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">122.6543 119.5751 117.7445 118.3095 118.612 122.9388 119.5146 118.4338 122.0391 119.9553 117.6696 122.3577 120.5259 119.1349 120.3332 119.0223 120.1484 120.7362 119.3815 119.5343 121.0829 118.6214 121.4841 119.8937 119.6461 123.8699 116.4838 118.4122 121.8702 118.644 119.3234 106.4671 114.7887 111.9686 106.5441 106.4737 110.0454 106.7597 114.5496 112.8729 106.6525 105.853 109.5487 115.6507 126.2951 115.3339 118.4483 122.6728 118.8659 120.5163 119.3065 120.1753 120.1147 120.1327 119.7468 120.5558 119.3279 120.1112 120.9098 119.0629 120.0202 119.0207 120.4836 120.4954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">6 6 7 7 2 2 7 7 1 1 16 16 1 1 3 3 2 2 15 15 2 4 3 3 8 8 3 3 5 5 4 4 9 9 1 1 5 5 4 4 12 12 8 8 13 13 10 14 2 2 2 21 21 21 2 2 2 17 17 17 6 6 26 26 25 25 29 29 25 25 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">2 2 2 2 6 6 6 6 3 3 3 3 16 16 16 16 4 4 4 4 15 15 5 5 5 5 8 8 8 8 6 6 6 6 25 25 25 25 10 10 10 10 11 11 11 11 15 15 17 17 17 17 17 17 21 21 21 21 21 21 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">3 16 3 16 5 25 5 25 4 15 4 15 17 21 17 21 5 8 5 8 11 11 6 9 6 9 10 12 10 12 1 25 1 25 26 27 26 27 11 13 11 13 14 15 14 15 3 3 18 19 20 18 19 20 22 23 24 22 23 24 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-1.2946 174.5377 -179.3938 -3.5614 0.3484 -176.1706 178.4805 1.9614 1.6394 -177.0976 -174.0008 7.2622 -132.0907 43.2456 43.5369 -141.1267 -1.0806 -179.5994 177.6092 -0.9096 179.5696 0.8662 0.1222 -178.991 178.5692 -0.5439 0.3562 179.9373 -178.1245 1.4566 0.2618 176.7597 179.3642 -4.1378 157.3288 -42.3455 -19.1299 141.1959 0.1912 179.8679 -179.3832 0.2935 179.588 -0.2538 -0.094 -179.9358 -0.2749 179.8787 -101.408 16.2103 142.6096 83.2864 -159.0952 -32.696 -87.4914 30.3211 156.6166 87.9662 -154.2213 -27.9258 164.2668 -17.0581 -35.3535 143.3215 178.8021 -1.7072 0.0757 179.5663 -179.8041 -0.689 -1.1343 177.9807 0.9725 -179.8483 -178.5137 0.6655 1.1696 -179.8045 -177.9488 1.077 -0.9466 179.2759 179.8807 0.1031 -0.123 179.6546 -179.1395</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
               </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.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.374112 0.000000 2.409060 1.431623 0.000000 2.782601 2.462539 1.418859 0.000000 2.409727 2.830943 2.453803 1.415187 0.000000 1.422879 2.454117 2.821605 2.421413 1.373359 0.000000 1.084971 2.130030 3.399715 3.867011 3.376367 2.153857 0.000000 4.196650 3.739032 2.424885 1.415013 2.479620 3.727302 5.281394 0.000000 3.403311 3.916954 3.431981 2.163068 1.086052 2.138262 4.280262 2.712528 0.000000 4.983377 4.177053 2.745499 2.402123 3.712094 4.822730 6.045290 1.367291 4.070271 0.000000 4.703580 3.595443 2.295322 2.737796 4.151203 4.954923 5.673321 2.389941 4.804156 1.411754 0.000000 4.847295 4.622711 3.413346 2.166709 2.719230 4.085458 5.912581 1.085424 2.499291 2.140101 3.388821 0.000000 6.052096 5.258652 3.827408 3.399226 4.615078 5.809109 7.119520 2.142488 4.799993 1.083327 2.165899 2.493462 0.000000 5.648712 4.441576 3.267950 3.824980 5.237895 6.007154 6.562856 3.374209 5.879896 2.166513 1.087288 4.290919 2.489501 0.000000 3.639521 2.399213 1.360728 2.431704 3.710463 4.181597 4.523787 2.799657 4.588596 2.403194 1.311150 3.885055 3.362645 2.042739 0.000000 2.540348 1.577633 2.644738 3.931942 4.403821 3.879587 2.702340 5.068066 5.489606 5.200825 4.253734 6.040267 6.238157 4.813574 2.944434 0.000000 3.843556 2.750225 3.322374 4.664806 5.383728 5.066806 4.054436 5.557264 6.438984 5.395656 4.257540 6.584059 6.328753 4.551745 3.102752 1.568821 0.000000 4.536993 3.290338 3.585163 4.983820 5.891299 5.723716 4.836897 5.696397 6.935781 5.299881 4.001851 6.769112 6.148730 4.067279 2.974800 2.155520 1.098935 0.000000 3.976567 2.898906 3.146729 4.346229 5.136398 4.999772 4.352715 5.109054 6.127229 4.923387 3.884127 6.100276 5.809380 4.200560 2.895431 2.255750 1.091481 1.755589 0.000000 4.478903 3.591011 4.350998 5.658470 6.251154 5.772834 4.449622 6.605909 7.307173 6.474444 5.336360 7.612703 7.398169 5.574560 4.197987 2.224220 1.095485 1.757987 1.791955 0.000000 3.143444 2.711543 3.952201 5.124951 5.348747 4.541369 2.811258 6.338661 6.405083 6.545181 5.610234 7.260749 7.583440 6.125597 4.315059 1.575147 2.713430 3.112873 3.638471 2.851781 0.000000 3.213067 3.149251 4.528845 5.582360 5.590418 4.589227 2.559482 6.886593 6.612326 7.227612 6.378143 7.748401 8.291066 6.959051 5.068201 2.166548 3.156121 3.807612 3.968712 3.028286 1.101153 0.000000 3.085207 2.878934 4.059594 5.078938 5.182330 4.348056 2.754989 6.298058 6.183100 6.597960 5.780740 7.155604 7.629270 6.357812 4.544040 2.259765 3.624249 3.897782 4.489546 3.908261 1.093053 1.759868 0.000000 4.212229 3.618394 4.712392 5.986301 6.347055 5.610828 3.895765 7.105481 7.414265 7.140965 6.059649 8.080268 8.132859 6.404922 4.805261 2.239831 2.848830 2.983685 3.911391 2.749301 1.093806 1.751281 1.786417 0.000000 2.443316 3.714197 4.216614 3.704077 2.407445 1.396272 2.641080 4.886786 2.649635 6.087514 6.327621 5.026421 7.019172 7.389244 5.576782 4.974182 6.201994 6.945373 6.161034 6.773579 5.371046 5.193885 5.098840 6.464761 0.000000 3.299365 4.467103 4.741427 3.967046 2.571856 2.044788 3.598776 4.953376 2.407251 6.246272 6.684146 4.885215 7.088812 7.766101 6.088543 5.812435 6.943553 7.689596 6.779955 7.547076 6.327505 6.153188 6.081169 7.419908 1.007070 0.000000 3.062620 4.415118 5.179531 4.865613 3.649027 2.495549 2.801102 6.095750 3.904756 7.246253 7.370647 6.270223 8.202360 8.400671 6.506390 5.422915 6.790727 7.532656 6.939554 7.234263 5.413006 5.108257 4.983742 6.476255 1.400887 2.045485 0.000000 4.318305 5.691410 6.474482 6.092568 4.795491 3.717873 3.923300 7.271624 4.870323 8.477872 8.664689 7.339056 9.405922 9.706730 7.814734 6.616559 7.915663 8.733066 8.027410 8.254950 6.531161 6.060373 6.152555 7.567252 2.406092 2.599674 1.399578 0.000000 3.124266 4.324212 5.217741 5.146478 4.157790 3.001965 2.716853 6.407843 4.585889 7.423123 7.382545 6.712764 8.404869 8.346513 6.437034 5.123643 6.626137 7.247241 6.980675 7.049426 4.789765 4.586855 4.141342 5.782586 2.455814 3.258978 1.397917 2.408741 0.000000 5.302783 6.652094 7.554950 7.282502 6.031609 4.900327 4.728608 8.489493 6.139825 9.661455 9.773942 8.585843 10.605230 10.790689 8.860767 7.400090 8.756571 9.551355 8.995440 9.001364 7.037320 6.497430 6.564923 7.996886 3.683142 3.953220 2.419282 1.386739 2.778760 0.000000 4.749555 6.101706 6.772173 6.261055 4.915384 3.985021 4.465089 7.358074 4.846456 8.612172 8.901431 7.328430 9.496983 9.961499 8.126157 7.101711 8.281274 9.152286 8.258996 8.624401 7.195569 6.694364 6.929023 8.248943 2.613954 2.443404 2.150257 1.085272 3.391298 2.147980 0.000000 4.383248 5.527075 6.513086 6.516836 5.542949 4.383259 3.780750 7.769683 5.923302 8.757709 8.663031 8.065533 9.736578 9.590906 7.676554 6.097900 7.605205 8.211634 8.069409 7.901875 5.454416 5.140320 4.730518 6.328995 3.714992 4.415034 2.415511 2.771023 1.389662 2.396764 3.856205 0.000000 2.632860 3.619221 4.463500 4.518436 3.753933 2.726683 2.426665 5.764285 4.328650 6.669447 6.545910 6.172781 7.655379 7.469648 5.598749 4.423584 5.971033 6.476397 6.381753 6.485452 4.121725 4.150277 3.372077 5.097636 2.708833 3.591021 2.155858 3.394910 1.083182 3.861539 4.291923 2.144333 0.000000 5.338595 6.590926 7.581827 7.476275 6.357187 5.180304 4.677142 8.720424 6.600937 9.797778 9.783943 8.919849 10.766147 10.748990 8.809779 7.179248 8.622671 9.322226 9.020056 8.844442 6.565601 6.089121 5.949785 7.440925 4.205166 4.703979 2.805034 2.412947 2.417892 1.391743 3.396042 1.389627 3.394346 0.000000 6.279910 7.640171 8.535362 8.215796 6.923818 5.830929 5.690097 9.394309 6.949340 10.599280 10.753657 9.431982 11.526225 11.780987 9.854225 8.370219 9.676205 10.511878 9.880148 9.870504 8.006603 7.395458 7.578926 8.948768 4.543271 4.658140 3.396635 2.138299 3.863181 1.084465 2.463462 3.383543 4.945930 2.151135 0.000000 4.852873 5.824251 6.832080 6.972328 6.149982 5.042700 4.243418 8.204660 6.602948 9.087373 8.890712 8.569742 10.062169 9.752026 7.882313 6.221960 7.749441 8.249512 8.334857 8.020532 5.369837 5.152649 4.522514 6.120292 4.589812 5.347867 3.392159 3.855496 2.138126 3.383300 4.940686 1.084525 2.454006 2.148316 4.285550 0.000000 6.331199 7.542033 8.574567 8.517560 7.422597 6.245346 5.611457 9.761166 7.663928 10.816767 10.766325 9.966550 11.785846 11.709122 9.768900 8.016892 9.456613 10.135256 9.917641 9.611810 7.253703 6.744929 6.607752 8.044978 5.288642 5.768749 3.888563 3.395781 3.399973 2.154295 4.291985 2.152512 4.287742 1.083534 2.485470 2.482108 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6321943 0.1935753 0.1582165</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-792.357113863</scalar>
               </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">IDoAtm=1111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   2.3741, EpsInf=   2.2383)</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">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   114 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  0 Test12= 3.35D-14 1.00D-09 XBig12= 1.86D+02 5.04D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   111 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  1 Test12= 3.35D-14 1.00D-09 XBig12= 1.53D+01 4.90D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  2 Test12= 3.35D-14 1.00D-09 XBig12= 4.49D-01 1.20D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  3 Test12= 3.35D-14 1.00D-09 XBig12= 5.47D-03 8.86D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  4 Test12= 3.35D-14 1.00D-09 XBig12= 5.28D-05 6.17D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  5 Test12= 3.35D-14 1.00D-09 XBig12= 4.20D-07 4.16D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">111 vectors produced by pass  6 Test12= 3.35D-14 1.00D-09 XBig12= 2.82D-09 3.42D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">57 vectors produced by pass  7 Test12= 3.35D-14 1.00D-09 XBig12= 1.72D-11 2.35D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 3.35D-14 1.00D-09 XBig12= 1.10D-13 1.98D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  9 Test12= 3.35D-14 1.00D-09 XBig12= 7.53D-16 2.07D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.66D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   839 with   114 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      276.76 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.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">65 66 67 68 69 70 71 72 73 74</array>
                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.341085 -0.337927 -0.335198 -0.314814 -0.272405 -0.001907 0.033271 0.038870 0.043764 0.044016</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.806474 1.149494 1.176029 1.242633 1.469149 1.320403 1.034194 0.357051 0.832563 0.209522</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.889306001185D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT28119S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-05-05T16:14:58.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-10.32328 -10.30829 -10.30779 -10.29777 -10.29664 -10.29341 -10.29334 -10.29285 -10.28968 -10.28850 -10.28475 -10.27802 -10.24790 -10.24075 -6.84474 -1.06412 -1.05248 -0.96624 -0.94432 -0.91404 -0.86593 -0.85589 -0.85152 -0.82419 -0.80216 -0.76800 -0.74973 -0.73583 -0.71576 -0.70056 -0.69554 -0.63855 -0.63016 -0.62205 -0.60100 -0.58022 -0.56495 -0.54520 -0.53608 -0.53460 -0.52541 -0.51469 -0.51272 -0.50880 -0.50441 -0.49489 -0.48445 -0.48248 -0.47133 -0.46427 -0.45807 -0.45386 -0.45006 -0.44028 -0.43159 -0.40441 -0.39593 -0.39029 -0.38236 -0.34109 -0.33793 -0.33520 -0.31481 -0.27241</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">65 66 67 68 69 70 71 72 73 74</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.34109 -0.33793 -0.33520 -0.31481 -0.27241 -0.00191 0.03327 0.03887 0.04376 0.04402</array>
                        <matrix cols="10"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="559">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559</array>
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="559">1.10441 0.88463 0.24138 0.22386 0.17347 0.75427 0.53347 0.51328 0.43679 0.46207 0.25097 0.20505 0.37934 0.06979 0.02428 0.46395 -0.06266 0.00417 0.00745 0.00696 0.01627 0.02297 1.10446 0.88466 0.23292 0.24078 0.15901 0.75848 0.52823 0.56055 0.41192 0.45788 0.14144 0.20006 0.36435 -0.15791 -0.00143 -0.20263 -0.03563 0.00359 0.01122 0.00561 0.01519 0.01913 1.10448 0.88476 0.22294 0.23323 0.17295 0.76048 0.51241 0.53421 0.44834 0.40537 0.06600 0.22249 0.34675 0.19961 0.21880 0.07388 0.14003 0.00576 0.01540 0.00987 0.03256 0.03482 1.10438 0.88480 0.23489 0.23411 0.16971 0.75886 0.53545 0.53472 0.44366 0.38160 0.17758 0.18662 0.35711 -0.56978 0.00990 -0.14565 -0.11759 0.00463 0.01360 0.00882 0.02359 0.02237 1.10432 0.88470 0.23320 0.22714 0.18515 0.74893 0.52471 0.51164 0.46304 0.43811 0.17233 0.24973 0.38873 0.02110 0.07461 0.14621 0.06756 0.00412 0.01028 0.00457 0.01864 0.01700 1.10448 0.88475 0.21148 0.24109 0.17567 0.75831 0.49604 0.54321 0.44745 0.36825 0.05142 0.13880 0.35796 -0.01354 -0.02237 0.08990 -0.03036 0.00606 0.02009 0.01123 0.03165 0.03062 0.27328 0.47315 0.04175 -0.07120 0.01011 0.00902 0.00579 1.10444 0.88464 0.24306 0.22958 0.16378 0.76018 0.53885 0.52100 0.42002 0.45347 0.15089 0.24143 0.34753 -0.26316 -0.02545 0.08856 0.04802 0.00377 0.01190 0.00426 0.02058 0.01899 0.27098 0.49259 0.04946 -0.04435 0.00475 0.01399 0.00663 1.10438 0.88468 0.23922 0.23153 0.17160 0.75318 0.52973 0.52605 0.43897 0.46732 0.21247 0.20675 0.36922 0.21971 0.10758 -0.00034 0.00490 0.00404 0.00748 0.00656 0.01712 0.02063 1.10450 0.88465 0.23358 0.23236 0.16608 0.76253 0.52234 0.51879 0.42345 0.44877 0.21168 0.12170 0.33242 -0.14254 0.00356 0.10136 0.03084 0.00532 0.00788 0.01341 0.03687 0.02365 0.27158 0.49312 0.02783 -0.04253 0.00465 0.01425 0.00561 0.27140 0.49222 0.01942 -0.04770 0.01026 0.00854 0.00586 0.27398 0.49486 0.02736 -0.06152 0.01292 0.00470 0.00504 1.09562 0.89551 0.24619 0.31272 0.20935 0.88789 0.56393 0.67885 0.49210 0.78393 0.22422 0.42708 0.43512 -0.14911 -0.10017 -0.11433 -0.06680 0.00377 0.00616 0.00511 0.00800 0.01256 1.13285 0.85390 0.11758 0.20369 0.12961 0.66583 0.25482 0.42574 0.28441 0.35840 0.07279 0.04324 0.04410 -0.00270 -0.04564 -0.01318 0.03622 0.02006 0.01668 0.02682 0.02847 0.02549 1.10421 0.88492 0.21903 0.21630 0.21620 0.72524 0.52179 0.50974 0.51386 0.50932 0.36618 0.35485 0.35333 0.22368 -0.00618 0.01722 -0.00031 0.00446 0.00873 0.00710 0.00675 0.00409 0.26263 0.47804 0.03933 0.02899 0.01150 0.00567 0.00766 0.26983 0.47829 0.05582 -0.00575 0.00624 0.00745 0.01027 0.26806 0.48390 0.06294 0.02550 0.00647 0.01173 0.00574 1.10421 0.88493 0.21542 0.21913 0.21663 0.72388 0.51281 0.51602 0.51414 0.51830 0.37497 0.37277 0.34697 0.18195 -0.00951 0.00820 -0.00466 0.00392 0.00834 0.00768 0.00470 0.00594 0.26244 0.48376 0.04106 0.01011 0.01090 0.00658 0.00747 0.26930 0.47708 0.05929 0.00646 0.00633 0.00727 0.01017 0.26831 0.47910 0.05332 0.01567 0.00723 0.01083 0.00587 1.09517 0.89603 0.24217 0.27640 0.29445 0.82740 0.56801 0.62606 0.65831 0.67574 0.30076 0.46837 0.52593 -0.22976 -0.08516 -0.05835 -0.03609 0.00314 0.00718 0.00346 0.00873 0.00551 0.27114 0.39883 -0.01771 -0.00914 0.00729 0.01940 0.01553 1.10449 0.88480 0.22261 0.18728 0.21642 0.75910 0.51479 0.46496 0.50469 0.37453 0.10301 0.30933 0.14590 0.42967 -0.14688 0.01894 -0.03017 0.02441 0.02989 0.01079 0.01362 0.01983 1.10434 0.88474 0.23481 0.18999 0.21876 0.74948 0.52491 0.46740 0.50403 0.46716 0.16239 0.36482 0.27996 0.18942 -0.04919 0.03109 0.13370 0.01208 0.01409 0.00667 0.01105 0.01109 1.10434 0.88472 0.23412 0.19299 0.21721 0.74826 0.52450 0.47181 0.49990 0.45474 0.27369 0.34184 0.22119 -0.50587 0.09382 -0.09581 -0.05670 0.01474 0.01389 0.00890 0.01085 0.00691 1.10443 0.88470 0.23291 0.18156 0.22261 0.75666 0.52481 0.44961 0.51024 0.44815 0.24810 0.31775 0.21191 0.17441 0.08222 -0.01391 -0.01454 0.01478 0.01675 0.00920 0.01102 0.00817 0.27164 0.49279 0.03905 -0.03768 0.00445 0.00784 0.01265 1.10443 0.88471 0.23953 0.17982 0.21753 0.75647 0.53427 0.44658 0.50231 0.45153 0.15836 0.33644 0.28676 -0.02740 -0.12414 0.07364 0.10351 0.01205 0.01638 0.00654 0.01127 0.01376 0.27221 0.47934 0.02275 -0.03547 0.01380 0.00591 0.00563 1.10436 0.88476 0.23355 0.18692 0.22104 0.75071 0.52458 0.46154 0.50849 0.45138 0.20698 0.33951 0.23041 0.14218 0.01513 0.00836 0.00045 0.01203 0.01872 0.00744 0.00929 0.01025 0.27250 0.49396 0.02546 -0.03907 0.01317 0.00560 0.00569 0.27252 0.49373 0.02664 -0.04886 0.00449 0.00751 0.01242 0.27235 0.49403 0.03140 -0.02853 0.01028 0.00679 0.00767</matrix>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">C C C C C C H C H C C H H H N B C H H H C H H H N H C C C C H C H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.716183 0.298119 -0.645121 0.746619 -0.495820 0.097820 0.258101 0.033651 0.205944 -0.522773 -0.043207 0.225490 0.240000 0.242660 0.142287 0.320827 -0.760514 0.166180 0.177851 0.135652 -0.726737 0.177690 0.164101 0.159665 -0.073459 0.314652 -0.162012 -0.512786 0.339950 -0.381552 0.209265 -0.184329 0.235829 -0.328096 0.222683 0.231542 0.206012</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 8 10 11 15 16 17 21 25 27 28 29 30 32 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">C C C C C C C C C N B C C N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.458082 0.298119 -0.645121 0.746619 -0.289876 0.097820 0.259140 -0.282773 0.199453 0.142287 0.320827 -0.280832 -0.225281 0.241192 -0.162012 -0.303521 0.575779 -0.158869 0.047213 -0.122084</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">396.132 17.721 250.006 31.235 33.796 184.138</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">331.890 10.178 242.937 9.936 32.060 195.002</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-15.7777 -6.2565 -0.0005 0.0002 0.0007 3.0036 15.4644 22.8520 41.3801</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">13.9822 22.3175 41.3637 57.6944 82.9645 90.6746 125.3341 136.3013 149.5607 182.4775 202.1209 248.9140 275.5862 293.7894 314.4799 335.2375 351.9328 368.9098 423.3939 449.3668 453.9575 468.6394 510.0166 536.3893 549.6699 569.2152 583.7845 634.0820 647.3409 652.6071 680.3573 694.7874 716.2190 769.2452 798.4520 808.9100 811.8904 827.8807 847.9366 849.7702 859.3668 892.8027 899.9779 913.9989 920.5181 947.3771 968.1649 977.2848 998.7886 1014.4645 1014.7288 1017.6250 1021.9168 1062.9087 1070.6946 1122.3907 1148.9640 1151.5063 1170.7330 1184.0688 1205.6925 1216.5200 1248.3321 1283.9389 1291.7401 1302.8479 1324.4452 1334.7162 1337.3295 1364.4169 1379.1438 1408.1073 1420.4353 1438.7046 1448.0770 1452.8787 1472.4501 1475.1158 1480.1299 1509.0149 1535.6923 1545.9383 1572.0208 1644.3242 1658.8187 1670.9433 1676.7775 1688.3652 3010.5503 3022.4609 3083.8867 3086.6721 3125.4392 3131.9236 3162.9180 3180.1464 3181.3032 3186.2065 3189.7846 3192.2027 3199.2122 3212.2094 3216.3418 3218.8841 3663.2773</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="105">20.12 32.11 59.51 83.01 119.37 130.46 180.33 196.11 215.18 262.54 290.81 358.13 396.51 422.70 452.47 482.33 506.35 530.78 609.17 646.54 653.14 674.27 733.80 771.74 790.85 818.97 839.94 912.30 931.38 938.96 978.88 999.64 1030.48 1106.77 1148.79 1163.84 1168.13 1191.14 1219.99 1222.63 1236.44 1284.54 1294.87 1315.04 1324.42 1363.06 1392.97 1406.09 1437.03 1459.59 1459.97 1464.14 1470.31 1529.29 1540.49 1614.87 1653.10 1656.76 1684.42 1703.61 1734.72 1750.30 1796.07 1847.30 1858.53 1874.51 1905.58 1920.36 1924.12 1963.09 1984.28 2025.95 2043.69 2069.98 2083.46 2090.37 2118.53 2122.36 2129.58 2171.14 2209.52 2224.26 2261.79 2365.82 2386.67 2404.11 2412.51 2429.18 4331.51 4348.65 4437.03 4441.03 4496.81 4506.14 4550.73 4575.52 4577.19 4584.24 4589.39 4592.87 4602.95 4621.65 4627.60 4631.26 5270.64</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.301598</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.319644</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.320588</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.253184</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-792.055516</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-792.037470</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-792.036526</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-792.103930</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">200.580</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">69.867</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">141.864</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.568</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.073</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">198.802</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">63.906</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">65.224</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.345</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.417</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.193</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.535</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.819</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.956</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.645</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.016</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.917</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.855</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.903</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.678</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.864</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.303</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.837</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.114</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.765</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.738</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.719</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.561</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.452</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.702</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.339</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.235</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.728</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.571</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.158</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.741</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.536</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.084</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.786</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.419</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.881</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.362</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.798</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.352</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.784</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.826</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.320</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.741</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.865</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.228</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.634</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.891</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.170</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.573</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.905</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.140</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.545</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.098</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.506</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.066</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.478</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.185748e+23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.268923</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">51.276090</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.180570e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">7.256645</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">16.709044</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.164925e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.217286</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.921000</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.623723e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.794992</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.646047</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0117 2.8445 0.6201</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0821</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.4882 -101.5672 -119.4679</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7194 -3.1942 7.2798</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.0196 5.9406 -11.9602 -6.7194 -3.1942 7.2798</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1231.3312 -436.3913 145.9893 425.8850 -112.6240 71.0334 449.4031 -186.5669 86.6311 -40.4067</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15689.2047 -3223.4960 -858.1219 1703.2754 -1302.7781 1961.4280 245.1452 -1162.8695 120.6823 -3346.8457 -2954.2662 -815.3163 337.6036 -611.7693 764.8582</array>
                  </list>
               </property>
            </propertyList>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">05-May-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">30-May-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64W-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList/>
            <molecule cmlx:templateRef="atom"
                      formalCharge=""
                      id="mol.l202.orient"
                      spinMultiplicity="">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-3.98015"
                        y3="0.99535"
                        z3="-0.156943">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.670916"
                        y3="0.579897"
                        z3="-0.195507">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.641833"
                        y3="1.562875"
                        z3="-0.039653">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.997743"
                        y3="2.918181"
                        z3="0.183131">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.361814"
                        y3="3.292551"
                        z3="0.226871">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.348871"
                        y3="2.352775"
                        z3="0.0576">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-4.776655"
                        y3="0.26631"
                        z3="-0.26297">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.949526"
                        y3="3.858356"
                        z3="0.323036">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.618971"
                        y3="4.336293"
                        z3="0.381737">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="0.347529"
                        y3="3.43533"
                        z3="0.232589">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="0.597373"
                        y3="2.065977"
                        z3="-0.002993">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.187476"
                        y3="4.903586"
                        z3="0.49339">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="1.176158"
                        y3="4.126003"
                        z3="0.332297">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="1.622378"
                        y3="1.712562"
                        z3="-0.084599">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a15"
                        x3="-0.344587"
                        y3="1.163872"
                        z3="-0.13727">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a16"
                        x3="-2.371533"
                        y3="-0.964923"
                        z3="-0.308757">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.331025"
                        y3="-1.677605"
                        z3="0.624316">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.415696"
                        y3="-1.805384"
                        z3="0.029755">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.04809"
                        y3="-1.10939"
                        z3="1.51224">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.658451"
                        y3="-2.683076"
                        z3="0.910512">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.223111"
                        y3="-1.827312"
                        z3="-1.314833">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.121897"
                        y3="-2.155529"
                        z3="-0.769859">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.572424"
                        y3="-1.283508"
                        z3="-2.196322">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.712645"
                        y3="-2.742623"
                        z3="-1.627949">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a25"
                        x3="-5.695632"
                        y3="2.704798"
                        z3="0.166634">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.883106"
                        y3="3.565539"
                        z3="0.65466">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.744983"
                        y3="2.225524"
                        z3="-0.628126">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="-8.058414"
                        y3="2.414796"
                        z3="-0.183274">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.533064"
                        y3="1.592189"
                        z3="-1.856193">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a30"
                        x3="-9.130412"
                        y3="1.979649"
                        z3="-0.947808">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="-8.23098"
                        y3="2.899314"
                        z3="0.772383">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.614142"
                        y3="1.140638"
                        z3="-2.603545">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.52657"
                        y3="1.464341"
                        z3="-2.235544">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="-8.917409"
                        y3="1.329871"
                        z3="-2.159982">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-10.140237"
                        y3="2.138477"
                        z3="-0.585743">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.429953"
                        y3="0.648759"
                        z3="-3.552398">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-9.755592"
                        y3="0.979978"
                        z3="-2.750804">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
               </bondArray>
               <formula concise="C17H17BN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.0062999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H17BN2/c1-18(2)16-12-15(20-14-8-4-3-5-9-14)11-13-7-6-10-19-17(13)16/h3-12,20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,34,30,32,10,8,28,29,11,5,1,4,27,6,2,3,16,15,25/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:37nC3C3C3C3C3C3HC3HC3C3HHHN2BCHHHCHHHNHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s8;s10;s8;s10;s11;s3s11;s2;s16;s17;s17;s17;s16;s21;s21;s21;s6;s25;s25;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;/rC:-3.9802,.9953,-.1569;-2.6709,.5799,-.1955;-1.6418,1.5629,-.0397;-1.9977,2.9182,.1831;-3.3618,3.2926,.2269;-4.3489,2.3528,.0576;-4.7767,.2663,-.263;-.9495,3.8584,.323;-3.619,4.3363,.3817;.3475,3.4353,.2326;.5974,2.066,-.003;-1.1875,4.9036,.4934;1.1762,4.126,.3323;1.6224,1.7126,-.0846;-.3446,1.1639,-.1373;-2.3715,-.9649,-.3088;-1.331,-1.6776,.6243;-.4157,-1.8054,.0298;-1.0481,-1.1094,1.5122;-1.6585,-2.6831,.9105;-3.2231,-1.8273,-1.3148;-4.1219,-2.1555,-.7699;-3.5724,-1.2835,-2.1963;-2.7126,-2.7426,-1.6279;-5.6956,2.7048,.1666;-5.8831,3.5655,.6547;-6.745,2.2255,-.6281;-8.0584,2.4148,-.1833;-6.5331,1.5922,-1.8562;-9.1304,1.9796,-.9478;-8.231,2.8993,.7724;-7.6141,1.1406,-2.6035;-5.5266,1.4643,-2.2355;-8.9174,1.3299,-2.16;-10.1402,2.1385,-.5857;-7.43,.6488,-3.5524;-9.7556,.98,-2.7508;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=6</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=10GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">OldChk=Quinoline_Me2_restart.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Quinoline_Me2_NBO.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=101/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=6,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,40=1,73=1,96=20/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Quinoline_Me2_NBO</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "Quinoline_Me2_NBO.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.374112 0.000000 2.409060 1.431623 0.000000 2.782601 2.462539 1.418859 0.000000 2.409727 2.830943 2.453803 1.415187 0.000000 1.422879 2.454117 2.821605 2.421413 1.373359 0.000000 1.084971 2.130030 3.399715 3.867011 3.376367 2.153857 0.000000 4.196650 3.739032 2.424885 1.415013 2.479620 3.727302 5.281394 0.000000 3.403311 3.916954 3.431981 2.163068 1.086052 2.138262 4.280262 2.712528 0.000000 4.983377 4.177053 2.745499 2.402123 3.712094 4.822730 6.045290 1.367291 4.070271 0.000000 4.703580 3.595443 2.295322 2.737796 4.151203 4.954923 5.673321 2.389941 4.804156 1.411754 0.000000 4.847295 4.622711 3.413346 2.166709 2.719230 4.085458 5.912581 1.085424 2.499291 2.140101 3.388821 0.000000 6.052096 5.258652 3.827408 3.399226 4.615078 5.809109 7.119520 2.142488 4.799993 1.083327 2.165899 2.493462 0.000000 5.648712 4.441576 3.267950 3.824980 5.237895 6.007154 6.562856 3.374209 5.879896 2.166513 1.087288 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6321943 0.1935753 0.1582165</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-792.357113863</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT435S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-05-05T16:22:13.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="10">O|O|O|O|O|V|V|V|V|V</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  B  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
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                  <module cmlx:templateRef="l601.mullik">
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                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">65 66 67 68 69 70 71 72 73 74</array>
                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                        <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.341085 -0.337927 -0.335198 -0.314814 -0.272405 -0.001907 0.033271 0.038870 0.043764 0.044016</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.806474 1.149494 1.176029 1.242633 1.469149 1.320403 1.034193 0.357051 0.832562 0.209522</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.889306001844D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0117 2.8445 0.6201</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0821</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.4882 -101.5672 -119.4679</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7194 -3.1942 7.2798</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.0196 5.9406 -11.9602 -6.7194 -3.1942 7.2798</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1231.3311 -436.3913 145.9893 425.8850 -112.6240 71.0334 449.4031 -186.5669 86.6311 -40.4067</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15689.2044 -3223.4960 -858.1219 1703.2754 -1302.7781 1961.4279 245.1452 -1162.8695 120.6823 -3346.8457 -2954.2661 -815.3163 337.6035 -611.7693 764.8582</array>
                  </list>
               </property>
            </propertyList>
         </module>
      </module>
   </module>
</module>
