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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
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                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
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                  <bond atomRefs2="a17 a20" order="S"/>
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                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
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                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=23GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">OldChk=E:\Documents\Gaussian\TriazoleFLP\QHBcycloMe2\H-\QHBcycloMe2-H-_DZ.chk</array>
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                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym</scalar>
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                        <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>
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                     <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>
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               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">QHBcycloMe2-H-</scalar>
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                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "QHBcycloMe2-H-.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
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               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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                  <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 8 out of a maximum of 234</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                            dictRef=""
                            size="111">0.00024 0.00126 0.00151 0.00285 0.00347 0.00373 0.00490 0.00608 0.00675 0.00879 0.01118 0.01774 0.01811 0.02149 0.03536 0.03663 0.03899 0.03936 0.03960 0.04100 0.04312 0.04519 0.04551 0.04576 0.04611 0.04656 0.04680 0.04736 0.04807 0.04871 0.04931 0.05142 0.05201 0.05214 0.05588 0.06030 0.06165 0.06203 0.06410 0.06732 0.07063 0.07421 0.07566 0.08464 0.08695 0.10278 0.10454 0.11574 0.11621 0.11722 0.12008 0.12164 0.13354 0.13450 0.13551 0.13555 0.14002 0.14197 0.14460 0.14925 0.14983 0.15102 0.15742 0.15954 0.16870 0.17059 0.17994 0.18797 0.19311 0.19483 0.20873 0.22253 0.22839 0.23713 0.24582 0.26728 0.27205 0.27242 0.27527 0.28019 0.28143 0.29275 0.30532 0.31445 0.31687 0.32105 0.32161 0.32373 0.32591 0.32770 0.32990 0.33308 0.33647 0.33766 0.33865 0.34107 0.34250 0.34276 0.34326 0.34411 0.34531 0.34767 0.35118 0.35951 0.36182 0.38234 0.39786 0.41169 0.45606 0.55411 0.57320</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-5.18665333e-10</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="232">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="232">2.72907 2.06404 2.05789 2.06359 2.03682 2.61415 2.55690 2.60522 3.06663 2.52336 2.46176 3.15252 3.15139 2.33949 2.91005 2.89969 2.90675 2.90954 2.90691 2.89982 2.89192 2.08661 2.07800 2.06783 2.07168 2.08411 2.08242 2.06969 2.06465 2.89133 2.08640 2.07677 2.06952 2.08260 2.06480 2.06869 2.08407 2.07148 2.07467 2.07380 1.93049 1.87887 1.92824 1.90813 1.90928 1.90845 2.30397 2.11736 1.86186 1.83079 2.28687 2.16552 2.25288 2.10921 1.92108 1.87476 1.93630 1.96518 1.96657 1.85429 1.98334 1.83917 1.84073 1.88752 1.90922 2.02284 1.88568 1.90122 1.85330 1.88574 2.02455 1.91067 1.90176 1.88298 1.85379 1.99268 1.92378 1.89141 1.91205 1.88211 1.85629 1.93796 1.93504 1.95038 1.87088 1.88729 1.87921 1.93505 1.93577 1.97550 1.87000 1.86837 1.87437 1.99479 1.92312 1.88802 1.91267 1.88272 1.85686 1.93499 1.93503 1.97622 1.86954 1.87413 1.86913 1.93724 1.94899 1.93707 1.88694 1.87268 1.87789 1.95368 1.91132 1.91927 1.91117 1.91819 1.84718 1.09276 -2.04193 -3.10670 0.04179 -1.02388 2.12461 -3.13978 0.00460 0.00132 -3.13749 0.00503 3.14032 -3.13613 -0.00084 -0.00140 3.13766 -1.15247 1.11876 3.12603 1.99238 -2.01958 -0.01231 3.13587 -0.00002 0.00090 3.11385 -1.11956 0.97417 0.85121 2.90098 -1.28848 -1.15552 0.89425 2.98798 -3.11250 -0.97231 1.12435 -0.85056 1.28963 -2.89689 1.15524 -2.98775 -0.89109 -0.93166 -3.09237 1.16598 -2.99652 1.12596 -0.89887 1.28060 -0.88011 -2.90494 -0.97009 1.10773 -3.07892 1.08083 -3.12453 -1.02800 3.11823 -1.08713 1.00940 -3.10876 -1.03345 1.07463 1.04199 3.11729 -1.05781 -0.98495 1.09035 -3.08476 0.93260 3.09520 -1.16477 -1.28095 0.88164 2.90486 2.99673 -1.12386 0.89935 1.05215 3.12636 -1.05555 -3.09930 -1.02509 1.07618 -1.07498 0.99923 3.10050 0.96082 3.06776 -1.12012 -1.08725 1.01969 3.11500 -3.12420 -1.01726 1.07805 1.04201 -3.11822 -1.09546 -3.07417 -0.95122 1.07155 -1.06084 1.06212 3.08488 -1.04356 3.11657 1.09451 3.07143 0.94839 -1.07367 1.05677 -1.06628 -3.08834</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="232">2.72907 2.06404 2.05789 2.06358 2.03681 2.61415 2.55690 2.60521 3.06664 2.52335 2.46175 3.15252 3.15140 2.33949 2.91005 2.89969 2.90675 2.90954 2.90690 2.89983 2.89192 2.08661 2.07800 2.06783 2.07168 2.08411 2.08242 2.06969 2.06465 2.89132 2.08640 2.07677 2.06951 2.08260 2.06480 2.06869 2.08406 2.07148 2.07467 2.07380 1.93052 1.87888 1.92820 1.90812 1.90926 1.90847 2.30396 2.11736 1.86186 1.83079 2.28688 2.16552 2.25288 2.10921 1.92108 1.87476 1.93630 1.96516 1.96657 1.85428 1.98334 1.83918 1.84073 1.88754 1.90923 2.02283 1.88567 1.90122 1.85329 1.88574 2.02454 1.91067 1.90175 1.88297 1.85380 1.99268 1.92377 1.89142 1.91206 1.88211 1.85629 1.93796 1.93505 1.95036 1.87089 1.88730 1.87920 1.93504 1.93575 1.97550 1.87000 1.86838 1.87438 1.99479 1.92312 1.88802 1.91268 1.88271 1.85687 1.93499 1.93503 1.97622 1.86952 1.87414 1.86914 1.93723 1.94899 1.93708 1.88694 1.87266 1.87791 1.95366 1.91132 1.91928 1.91117 1.91820 1.84718 1.09368 -2.04076 -3.10576 0.04298 -1.02294 2.12580 -3.13982 0.00456 0.00133 -3.13747 0.00528 3.14034 -3.13593 -0.00087 -0.00140 3.13765 -1.15232 1.11890 3.12618 1.99253 -2.01944 -0.01216 3.13569 0.00000 0.00089 3.11378 -1.11962 0.97409 0.85115 2.90092 -1.28854 -1.15559 0.89418 2.98790 -3.11244 -0.97225 1.12441 -0.85051 1.28968 -2.89684 1.15531 -2.98769 -0.89102 -0.93164 -3.09236 1.16601 -2.99652 1.12596 -0.89886 1.28062 -0.88010 -2.90492 -0.97005 1.10779 -3.07887 1.08090 -3.12444 -1.02792 3.11828 -1.08706 1.00946 -3.10888 -1.03359 1.07450 1.04185 3.11714 -1.05796 -0.98507 1.09022 -3.08488 0.93262 3.09522 -1.16475 -1.28094 0.88166 2.90488 2.99675 -1.12384 0.89938 1.05219 3.12638 -1.05552 -3.09926 -1.02507 1.07621 -1.07495 0.99924 3.10052 0.96092 3.06785 -1.12000 -1.08716 1.01977 3.11511 -3.12410 -1.01717 1.07817 1.04203 -3.11821 -1.09543 -3.07416 -0.95121 1.07156 -1.06082 1.06212 3.08490 -1.04361 3.11654 1.09447 3.07139 0.94836 -1.07372 1.05672 -1.06632 -3.08839</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">0.000002 0.000001 0.002728 0.000296</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">-2.030884e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 2 2 2 4 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 8 9 10 3 4 5 7 11 6 7 12 13 39 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 20 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4442 1.0922 1.089 1.092 1.0778 1.3833 1.3531 1.3786 1.6228 1.3353 1.3027 1.6682 1.6676 1.238 1.5399 1.5345 1.5382 1.5397 1.5383 1.5345 1.5303 1.1042 1.0996 1.0942 1.0963 1.1029 1.102 1.0952 1.0926 1.53 1.1041 1.099 1.0951 1.1021 1.0926 1.0947 1.1028 1.0962 1.0979 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">5 5 5 8 8 9 3 3 4 2 2 7 1 1 2 5 4 4 4 4 12 12 13 11 11 11 14 14 15 11 11 11 17 17 18 12 12 12 20 20 21 12 12 12 23 23 24 12 12 12 26 26 27 13 13 13 20 20 29 13 13 13 31 31 32 13 13 13 34 34 35 14 14 14 17 17 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">8 9 10 9 10 10 4 5 5 7 11 11 2 6 6 7 6 12 13 39 13 39 39 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 20 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">110.6089 107.6512 110.4801 109.3276 109.3934 109.3462 132.0076 121.3158 106.6766 104.8964 131.0283 124.0751 129.0805 120.8489 110.0696 107.4156 110.9417 112.5963 112.6759 106.2429 113.6369 105.3766 105.4662 108.1467 109.3903 115.8999 108.0415 108.9319 106.186 108.0448 115.9979 109.4731 108.9628 107.8867 106.2145 114.172 110.2243 108.3698 109.5524 107.8368 106.3577 111.0372 110.8698 111.7483 107.1935 108.1338 107.6706 110.8701 110.9113 113.1877 107.1433 107.0496 107.3937 114.2933 110.1869 108.1756 109.588 107.8718 106.3902 110.8668 110.8692 113.2288 107.1165 107.3796 107.0934 110.9958 111.669 110.9858 108.1139 107.2966 107.5954 111.9376 109.5107 109.9662 109.5017 109.9044 105.8353</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">8 8 9 9 10 10 3 3 5 5 3 3 4 4 2 11 2 2 2 7 7 7 1 2 5 4 4 4 13 13 13 39 39 39 4 4 4 12 12 12 39 39 39 11 11 11 15 15 15 16 16 16 11 11 11 14 14 14 16 16 16 11 11 11 14 14 14 15 15 15 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 12 12 12 21 21 21 22 22 22 13 13 13 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 11 11 11 11 11 11 6 6 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">2 6 2 6 2 6 7 11 7 11 1 6 1 6 6 6 12 13 39 12 13 39 7 7 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 20 29 30 20 29 30 20 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 37 38 17 37 38 17 37 38 14 37 38 14 37 38 14 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">62.6106 -116.9942 -178.001 2.3942 -58.6641 121.7311 -179.8963 0.2635 0.0755 -179.7648 0.2882 179.927 -179.6872 -0.0484 -0.08 179.7745 -66.0315 64.1001 179.1085 114.1549 -115.7134 -0.705 179.6722 -0.0012 0.0517 178.4106 -64.146 55.8156 48.7707 166.2141 -73.8242 -66.2064 51.237 171.1987 -178.3332 -55.7094 64.4204 -48.7335 73.8904 -165.9798 66.1905 -171.1856 -51.0558 -53.3805 -177.18 66.806 -171.6878 64.5127 -51.5014 73.3728 -50.4267 -166.4408 -55.5823 63.4684 -176.4094 61.9272 -179.0221 -58.8999 178.6613 -62.2881 57.8341 -178.1186 -59.2123 61.5716 59.7015 178.6078 -60.6083 -56.4337 62.4726 -176.7435 53.4343 177.3418 -66.7364 -73.3933 50.5143 166.4361 171.6998 -64.3927 51.5291 60.2837 179.1273 -60.4785 -177.5769 -58.7333 61.6608 -61.5921 57.2515 177.6457 55.0507 175.7694 -64.178 -62.2949 58.4238 178.4764 -179.0037 -58.2849 61.7676 59.7026 -178.6609 -62.765 -176.1372 -54.5008 61.3951 -60.7815 60.8549 176.7508 -59.7918 178.5666 62.7109 175.9802 54.3386 -61.517 60.5483 -61.0933</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">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">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">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">6</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">7</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">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">11</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">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 z3="1.72685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.479407"
                                 y3="0.126849"
                                 z3="3.46784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.181301"
                                 y3="0.438446"
                                 z3="2.298826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.115083"
                                 y3="-4.313835"
                                 z3="2.563341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.410857"
                                 y3="-4.36207"
                                 z3="2.963872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.252903"
                                 y3="-1.451382"
                                 z3="0.039294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H23BN3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.95949999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C12H23BN3/c1-11(2)7-6-8-12(3,4)13(11)10-9-16(5)15-14-10/h9,13H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,18,19,1,20,14,17,2,4,12,13,11,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,14.2,15.2/rA:39nCC3HC3NN2N2HHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s1;s1;s1;s4;s11;s11;s12;s12;s12;s13;s13;s13;s14s17;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s11;/rC:1.5408,-.4842,.2757;-.7016,-1.499,.843;-.3169,-2.1538,1.6078;-1.9794,-1.2989,.3524;.113,-.6648,.1564;-.5943,.038,-.7318;-1.838,-.3336,-.6217;2.0676,-1.4067,.0216;1.8335,.3012,-.4196;1.8045,-.1843,1.292;-3.3948,-1.9821,.7566;-3.4512,-3.6075,.385;-3.8504,-1.6383,2.3236;-4.8139,-4.1576,.8452;-3.3558,-3.7859,-1.136;-2.3333,-4.4741,.9894;-5.1762,-2.3684,2.6058;-2.8339,-2.007,3.4177;-4.1032,-.1313,2.4638;-5.1432,-3.8695,2.3116;-4.8685,-5.245,.6609;-5.5994,-3.699,.2272;-4.1375,-3.2166,-1.6481;-2.3919,-3.4235,-1.512;-3.4533,-4.8443,-1.4302;-2.4308,-5.5228,.6651;-1.3481,-4.1252,.6621;-2.333,-4.4753,2.082;-5.4869,-2.2031,3.6523;-5.9563,-1.9184,1.9759;-1.8908,-1.4701,3.2708;-3.2128,-1.7303,4.4149;-2.6008,-3.0741,3.4474;-4.8354,.2139,1.7268;-4.4794,.1268,3.4678;-3.1813,.4384,2.2988;-6.1151,-4.3138,2.5633;-4.4109,-4.3621,2.9639;-4.2529,-1.4514,.0393;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.525875 0.000000 2.830777 1.077837 0.000000 3.614125 1.383350 2.251903 0.000000 1.444161 1.353055 2.123318 2.195150 0.000000 2.417915 2.203136 3.217878 2.209400 1.335305 0.000000 3.499181 2.189701 3.255383 1.378622 2.126348 1.302706 0.000000 1.092241 2.889873 2.959714 4.061944 2.094999 3.120922 4.101041 0.000000 1.088988 3.355823 3.842092 4.206540 2.055537 2.461899 3.731464 1.779387 0.000000 1.092003 2.865364 2.911836 4.055005 2.093232 3.146285 4.117282 1.782571 1.779398 0.000000 5.180305 2.737581 3.198066 1.622793 3.794747 3.760222 2.653487 5.541559 5.825160 5.527314 0.000000 5.889608 3.495147 3.665058 2.738046 4.627655 4.764352 3.786033 5.952537 6.622212 6.337447 1.668241 0.000000 5.881457 3.482354 3.641987 2.738814 4.620904 4.769437 3.798228 6.354168 6.602575 5.929253 1.667643 2.791937 0.000000 7.362174 4.896934 4.982034 4.055827 6.078555 6.155959 5.062704 7.456619 8.103676 7.732433 2.598969 1.539931 3.075881 0.000000 6.072134 4.023835 4.407656 3.208606 4.841896 4.734099 3.806094 6.034346 6.644268 6.745011 2.614823 1.534451 4.101897 2.487884 0.000000 5.606928 3.396349 3.135643 3.257754 4.603140 5.132815 4.470375 5.451000 6.492385 5.967853 2.718593 1.538183 3.481852 2.504879 2.456914 0.000000 7.355214 4.887355 4.965443 4.054786 6.072713 6.158325 5.069641 7.750881 8.088086 7.431480 2.596590 3.072925 1.539663 2.536226 4.395997 3.889584 0.000000 5.597307 3.381426 3.103667 3.259947 4.595823 5.139650 4.484248 5.993217 6.468216 5.418071 2.719600 3.484176 1.538268 3.894016 4.916595 3.497662 2.505212 0.000000 6.063621 4.008585 4.377169 3.214259 4.835772 4.748967 3.833060 6.757915 6.614056 6.022971 2.615715 4.102499 1.534520 4.397380 5.183998 4.915947 2.485282 2.457496 0.000000 7.764156 5.244476 5.170362 4.522857 6.522485 6.724886 5.659641 7.956461 8.574935 7.930376 3.006206 2.577458 2.578735 1.530339 3.884362 3.163739 1.530026 3.166236 3.883253 0.000000 7.993327 5.606163 5.582981 4.900379 6.785862 6.936768 5.911888 7.953026 8.766121 8.398679 3.581506 2.183172 4.099886 1.104187 2.765180 2.670111 3.485963 4.714214 5.475982 2.166149 0.000000 7.830709 5.404426 5.674398 4.345145 6.468577 6.319494 5.118044 8.004950 8.465697 8.264628 2.843963 2.155899 3.420516 1.099633 2.626749 3.442237 2.758119 4.548573 4.468742 2.140571 1.764182 0.000000 6.588647 4.578362 5.131072 3.512433 5.275851 4.897625 3.827908 6.675804 7.038258 7.290150 2.803297 2.181146 4.283429 2.749479 1.094247 3.434052 4.460338 5.368861 5.140883 4.137333 3.159141 2.426266 0.000000 5.225065 3.479497 3.956169 2.856626 4.082685 3.977703 3.262909 5.128937 5.737628 5.997031 2.868836 2.180582 4.475040 3.458588 1.096288 2.713741 5.081599 5.148184 5.438252 4.731732 3.764746 3.659112 1.763074 0.000000 6.845598 4.891918 5.128941 4.233254 5.718771 5.700808 4.858935 6.663727 7.446354 7.534650 3.602491 2.196575 4.952489 2.738661 1.102865 2.691857 5.038675 5.651206 6.148072 4.219890 2.556589 2.943562 1.779015 1.775433 0.000000 6.427467 4.383191 4.087432 4.259419 5.507194 6.020485 5.379049 6.131169 7.299252 6.843210 3.670649 2.188162 4.455862 2.752341 2.667663 1.101969 4.610160 4.483242 5.924559 3.577889 2.453532 3.682127 3.685400 3.024657 2.428259 0.000000 4.663910 2.710660 2.417476 2.912520 3.790102 4.454624 4.032893 4.412169 5.557485 5.085881 2.964934 2.183606 3.899603 3.470853 2.716500 1.095234 4.638880 3.779903 5.175757 4.145999 3.694257 4.294723 3.734113 2.511765 3.054045 1.767874 0.000000 5.847959 3.613203 3.111140 3.634028 4.920446 5.595590 4.970751 5.746911 6.814183 6.012980 3.016594 2.209780 3.226391 2.790248 3.446265 1.092565 3.577333 2.850906 4.706407 2.883885 3.006753 3.835619 4.330577 3.745221 3.704959 1.764665 1.763139 0.000000 7.984116 5.593556 5.559865 4.899934 6.778403 6.941244 5.922570 8.419456 8.743079 7.925355 3.579217 4.097753 2.182378 3.486146 5.474970 4.711043 1.104078 2.670573 2.760411 2.166249 4.310921 3.739195 5.562635 6.143229 6.078150 5.411425 5.455832 4.192408 0.000000 7.820148 5.391804 5.656323 4.339918 6.458959 6.317467 5.120507 8.274278 8.446688 7.981490 2.837604 3.414574 2.152657 2.756413 4.464815 4.542107 1.098981 3.440270 2.620285 2.140277 3.738805 2.521089 4.257623 5.209251 5.140803 5.209489 5.275591 4.435892 1.763948 0.000000 4.660397 2.703621 2.389643 2.924756 3.789887 4.469471 4.055369 5.121576 5.534222 4.384527 2.974105 3.915514 2.183051 4.653113 5.189368 3.798004 3.470346 1.095140 2.708936 4.153975 5.470686 5.290102 5.682789 5.190632 5.993909 4.848234 3.761607 3.261978 3.689851 4.290196 0.000000 6.425217 4.372455 4.055308 4.267418 5.507347 6.039193 5.404442 6.876668 7.277725 6.108665 3.671406 4.451995 2.188297 4.604151 5.921011 4.476128 2.744963 1.102063 2.675162 3.567380 5.402452 5.206518 6.310635 6.218446 6.627226 5.390239 4.826595 3.708316 2.444715 3.675639 1.767570 0.000000 5.824128 3.587588 3.073636 3.621612 4.898942 5.583593 4.964791 6.025782 6.783021 5.692354 3.010444 3.222686 2.210420 3.583783 4.699383 2.841346 2.799816 1.092645 3.447427 2.895931 4.197599 4.444261 5.324075 4.976092 5.258478 3.710227 3.229841 1.974735 3.021657 3.841863 1.762969 1.765303 0.000000 6.576446 4.561119 5.102681 3.511976 5.265432 4.905382 3.847067 7.292822 7.006396 6.665989 2.799861 4.280115 2.181034 4.459624 5.136514 5.364844 2.749053 3.434700 1.094705 4.136587 5.562079 4.259491 4.862726 5.449008 6.120693 6.310203 5.667725 5.326999 3.158133 2.421813 3.726967 3.693010 4.331794 0.000000 6.841559 4.879077 5.097834 4.241260 5.716845 5.721788 4.890140 7.555898 7.415940 6.657193 3.602054 4.950365 2.195627 5.034595 6.145547 5.649521 2.730398 2.695083 1.102841 4.212910 6.073453 5.137406 6.121180 6.462336 7.053826 6.630995 5.979757 5.263815 2.545147 2.930855 3.047933 2.439319 3.711542 1.779141 0.000000 5.219504 3.467322 3.924582 2.872488 4.081595 4.004690 3.306062 6.011758 5.705921 5.124400 2.878039 4.483859 2.182022 5.089460 5.447362 5.154294 3.457252 2.711594 1.096182 4.733710 6.150675 5.220821 5.463720 5.482727 6.472051 6.226408 5.183304 4.991179 3.758404 3.655057 2.500540 3.030235 3.740857 1.764527 1.774476 0.000000 8.860742 6.339489 6.260841 5.575097 7.609045 7.763745 6.654324 9.048092 9.663175 9.021574 4.012605 3.512855 3.513500 2.160903 4.645196 4.099363 2.160514 4.100886 4.642380 1.097867 2.457689 2.470120 4.780301 5.591404 4.828567 4.317268 5.135631 3.815991 2.456755 2.471514 5.141202 4.304159 3.829968 4.778893 4.818010 5.591173 0.000000 7.595198 5.143360 4.845213 4.702615 6.482030 6.898176 5.975299 7.704638 8.496253 7.673282 3.401227 2.853203 2.853594 2.166371 4.272511 2.868328 2.165311 2.870353 4.271363 1.097409 2.508529 3.056407 4.759970 4.999106 4.523012 3.248404 3.838602 2.260087 2.508602 3.055465 3.848173 3.235233 2.273538 4.759205 4.517641 4.999905 1.751325 0.000000 5.878674 3.641466 4.294901 2.300001 4.437730 4.024732 2.741924 6.320666 6.350345 6.314011 1.238006 2.326148 2.326971 2.878891 2.763367 3.704631 2.877611 3.706161 2.764674 3.435651 3.893158 2.626786 2.444748 3.123974 3.782964 4.504206 3.996928 4.123433 3.891244 2.621108 4.002840 4.506148 4.120388 2.441377 3.781144 3.134528 4.246430 4.129190 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8403536 0.3712886 0.3198814</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">6 6 1 6 7 7 7 1 1 1 5 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001760324 -0.000069033 0.000467123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000176796 0.001610612 -0.001845168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000205526 0.000914133 -0.000896051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000659405 0.001107213 -0.001019597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003009870 0.000964083 -0.001513406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000768318 -0.003678451 0.003891766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001805412 -0.001051057 0.001390117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000582411 0.000650925 -0.000155921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010883 -0.000486093 0.000532438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000507460 -0.000148599 -0.000749600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000492524 -0.000509569 0.000645918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000628810 -0.000499069 -0.000447502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000790205 0.000535451 0.000352904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000611260 0.000175428 0.000187270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000103335 0.000371174 -0.000543527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000690646 0.000267290 0.000934550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000514620 -0.000471430 -0.000114402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000770738 -0.000967375 0.000072827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000089647 0.000368599 -0.000352937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000264431 -0.000360364 0.000156944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000621975 0.000616290 0.000080281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000511048 -0.000019443 0.000243650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000529656 -0.000260599 0.000476902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000455524 -0.000372951 0.000236743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090661 0.000378164 0.000568546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338994 0.000823868 -0.000114946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000608381 -0.000408377 0.000125715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000136748 0.000058103 -0.000852009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000631747 0.000095555 -0.000567493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000643308 -0.000093148 0.000265150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000609069 -0.000114036 0.000047879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000169160 0.000141355 -0.000840054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000089211 0.000832906 -0.000079709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000389529 -0.000267562 0.000301186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000211249 -0.000643360 -0.000450937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000443339 -0.000135977 0.000192373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000655985 0.000562218 -0.000254251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000550300 0.000312365 -0.000435992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000491936 -0.000229242 0.000063222</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.003891766</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000837232</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-660.283809217</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13710S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
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                           <scalar dataType="xsd:string" dictRef="x:label">6   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>
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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">7   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>
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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>
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                           <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">8   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">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  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">11  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">12  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">13  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">14  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>
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                           <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">15  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">3S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
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                           <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  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">3S</scalar>
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                           <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>
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                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</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">5S</scalar>
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                           <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  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">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</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-1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  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">3PY</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 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">20  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">3PY</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-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <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>
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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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C H C N N N H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.376301 -1.177192 0.215604 -0.443534 0.413675 -0.037456 -0.016622 0.181253 0.190370 0.179478 0.547294 0.242573 0.239492 -0.239717 -0.565023 -0.639805 -0.237809 -0.641547 -0.564154 -0.481647 0.113849 0.151914 0.153482 0.166971 0.110431 0.136544 0.134612 0.093201 0.113459 0.151601 0.133043 0.136641 0.093381 0.153924 0.110818 0.165464 0.177083 0.101434 -0.186786</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
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               <property dictRef="cc:forces">
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               </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">57 58 59 60 61 62 63 64 65 66</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">-0.282757 -0.271586 -0.268075 -0.245285 -0.223122 0.070705 0.080057 0.086618 0.091961 0.097597</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.992097 1.326606 1.440687 1.128784 1.383628 0.124016 0.119507 0.156142 0.118007 0.119829</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.572121160736D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">18.2015 7.4219 -0.9995</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">19.6820</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-166.8399 -137.8594 -124.0163</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-32.6388 13.4945 6.3140</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.9347 5.0458 18.8889 -32.6388 13.4945 6.3140</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1129.3365 802.0602 -365.5238 405.7713 354.7698 -175.2066 351.8723 251.1775 -127.2078 -27.8840</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8413.6122 -5153.5737 -2221.5122 -2900.4457 1607.6178 -2781.6333 786.7922 1431.4865 785.6789 -2444.6133 -1808.0101 -1190.7902 371.1465 510.3246 -883.9965</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="1.540848"
                        y3="-0.484219"
                        z3="0.275654">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.701555"
                        y3="-1.49901"
                        z3="0.842995">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a3"
                        x3="-0.316856"
                        y3="-2.153816"
                        z3="1.607827">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.979429"
                        y3="-1.298874"
                        z3="0.352442">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a5"
                        x3="0.112992"
                        y3="-0.664808"
                        z3="0.156424">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.594264"
                        y3="0.038017"
                        z3="-0.731758">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.837966"
                        y3="-0.333644"
                        z3="-0.621683">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="2.067581"
                        y3="-1.406708"
                        z3="0.021574">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="1.833549"
                        y3="0.301155"
                        z3="-0.419622">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="1.804481"
                        y3="-0.184299"
                        z3="1.292028">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a11"
                        x3="-3.394784"
                        y3="-1.982135"
                        z3="0.756646">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.451224"
                        y3="-3.607477"
                        z3="0.385024">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.850416"
                        y3="-1.638304"
                        z3="2.323557">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.813934"
                        y3="-4.157639"
                        z3="0.84517">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.355771"
                        y3="-3.7859"
                        z3="-1.136026">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.333314"
                        y3="-4.474093"
                        z3="0.989392">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.176233"
                        y3="-2.368436"
                        z3="2.605832">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.833931"
                        y3="-2.007013"
                        z3="3.41767">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.103167"
                        y3="-0.131254"
                        z3="2.463807">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.143195"
                        y3="-3.869548"
                        z3="2.311638">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.868531"
                        y3="-5.244969"
                        z3="0.660887">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.599392"
                        y3="-3.698972"
                        z3="0.227212">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.137471"
                        y3="-3.216624"
                        z3="-1.648126">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.391869"
                        y3="-3.423471"
                        z3="-1.512039">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.453323"
                        y3="-4.844311"
                        z3="-1.430239">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.430779"
                        y3="-5.522754"
                        z3="0.665127">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.348062"
                        y3="-4.125223"
                        z3="0.662122">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.333024"
                        y3="-4.475337"
                        z3="2.081955">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.48694"
                        y3="-2.203092"
                        z3="3.652307">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.956276"
                        y3="-1.918396"
                        z3="1.975946">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.890804"
                        y3="-1.470091"
                        z3="3.270837">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.212822"
                        y3="-1.730339"
                        z3="4.414884">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.600803"
                        y3="-3.074085"
                        z3="3.447373">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.835381"
                        y3="0.213909"
                        z3="1.72685">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.479407"
                        y3="0.126849"
                        z3="3.46784">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.181301"
                        y3="0.438446"
                        z3="2.298826">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.115083"
                        y3="-4.313835"
                        z3="2.563341">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.410857"
                        y3="-4.36207"
                        z3="2.963872">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.252903"
                        y3="-1.451382"
                        z3="0.039294">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <formula concise="C12H23BN3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.95949999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H23BN3/c1-11(2)7-6-8-12(3,4)13(11)10-9-16(5)15-14-10/h9,13H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,18,19,1,20,14,17,2,4,12,13,11,7,6,5/E:(1,2,3,4)(7,8)(11,12)/CRV:9.3,10.3,13.4,14.2,15.2/rA:39nCC3HC3NN2N2HHHB4CCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s1;s1;s1;s4;s11;s11;s12;s12;s12;s13;s13;s13;s14s17;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s11;/rC:1.5408,-.4842,.2757;-.7016,-1.499,.843;-.3169,-2.1538,1.6078;-1.9794,-1.2989,.3524;.113,-.6648,.1564;-.5943,.038,-.7318;-1.838,-.3336,-.6217;2.0676,-1.4067,.0216;1.8335,.3012,-.4196;1.8045,-.1843,1.292;-3.3948,-1.9821,.7566;-3.4512,-3.6075,.385;-3.8504,-1.6383,2.3236;-4.8139,-4.1576,.8452;-3.3558,-3.7859,-1.136;-2.3333,-4.4741,.9894;-5.1762,-2.3684,2.6058;-2.8339,-2.007,3.4177;-4.1032,-.1313,2.4638;-5.1432,-3.8695,2.3116;-4.8685,-5.245,.6609;-5.5994,-3.699,.2272;-4.1375,-3.2166,-1.6481;-2.3919,-3.4235,-1.512;-3.4533,-4.8443,-1.4302;-2.4308,-5.5228,.6651;-1.3481,-4.1252,.6621;-2.333,-4.4753,2.082;-5.4869,-2.2031,3.6523;-5.9563,-1.9184,1.9759;-1.8908,-1.4701,3.2708;-3.2128,-1.7303,4.4149;-2.6008,-3.0741,3.4474;-4.8354,.2139,1.7268;-4.4794,.1268,3.4678;-3.1813,.4384,2.2988;-6.1151,-4.3138,2.5633;-4.4109,-4.3621,2.9639;-4.2529,-1.4514,.0393;</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">QHBcycloMe2-H-</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 = -1 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 2 2 2 4 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 8 9 10 3 4 5 7 11 6 7 12 13 39 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 20 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4442 1.0922 1.089 1.092 1.0778 1.3833 1.3531 1.3786 1.6228 1.3353 1.3027 1.6682 1.6676 1.238 1.5399 1.5345 1.5382 1.5397 1.5383 1.5345 1.5303 1.1042 1.0996 1.0942 1.0963 1.1029 1.102 1.0952 1.0926 1.53 1.1041 1.099 1.0951 1.1021 1.0926 1.0947 1.1028 1.0962 1.0979 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">5 5 5 8 8 9 3 3 4 2 2 7 1 1 2 5 4 4 4 4 12 12 13 11 11 11 14 14 15 11 11 11 17 17 18 12 12 12 20 20 21 12 12 12 23 23 24 12 12 12 26 26 27 13 13 13 20 20 29 13 13 13 31 31 32 13 13 13 34 34 35 14 14 14 17 17 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">8 9 10 9 10 10 4 5 5 7 11 11 2 6 6 7 6 12 13 39 13 39 39 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 20 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">110.6089 107.6512 110.4801 109.3276 109.3934 109.3462 132.0076 121.3158 106.6766 104.8964 131.0283 124.0751 129.0805 120.8489 110.0696 107.4156 110.9417 112.5963 112.6759 106.2429 113.6369 105.3766 105.4662 108.1467 109.3903 115.8999 108.0415 108.9319 106.186 108.0448 115.9979 109.4731 108.9628 107.8867 106.2145 114.172 110.2243 108.3698 109.5524 107.8368 106.3577 111.0372 110.8698 111.7483 107.1935 108.1338 107.6706 110.8701 110.9113 113.1877 107.1433 107.0496 107.3937 114.2933 110.1869 108.1756 109.588 107.8718 106.3902 110.8668 110.8692 113.2288 107.1165 107.3796 107.0934 110.9958 111.669 110.9858 108.1139 107.2966 107.5954 111.9376 109.5107 109.9662 109.5017 109.9044 105.8353</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">8 8 9 9 10 10 3 3 5 5 3 3 4 4 2 11 2 2 2 7 7 7 1 2 5 4 4 4 13 13 13 39 39 39 4 4 4 12 12 12 39 39 39 11 11 11 15 15 15 16 16 16 11 11 11 14 14 14 16 16 16 11 11 11 14 14 14 15 15 15 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 12 12 12 21 21 21 22 22 22 13 13 13 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 11 11 11 11 11 11 6 6 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">2 6 2 6 2 6 7 11 7 11 1 6 1 6 6 6 12 13 39 12 13 39 7 7 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 20 29 30 20 29 30 20 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 37 38 17 37 38 17 37 38 14 37 38 14 37 38 14 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">62.6106 -116.9942 -178.001 2.3942 -58.6641 121.7311 -179.8963 0.2635 0.0755 -179.7648 0.2882 179.927 -179.6872 -0.0484 -0.08 179.7745 -66.0315 64.1001 179.1085 114.1549 -115.7134 -0.705 179.6722 -0.0012 0.0517 178.4106 -64.146 55.8156 48.7707 166.2141 -73.8242 -66.2064 51.237 171.1987 -178.3332 -55.7094 64.4204 -48.7335 73.8904 -165.9798 66.1905 -171.1856 -51.0558 -53.3805 -177.18 66.806 -171.6878 64.5127 -51.5014 73.3728 -50.4267 -166.4408 -55.5823 63.4684 -176.4094 61.9272 -179.0221 -58.8999 178.6613 -62.2881 57.8341 -178.1186 -59.2123 61.5716 59.7015 178.6078 -60.6083 -56.4337 62.4726 -176.7435 53.4343 177.3418 -66.7364 -73.3933 50.5143 166.4361 171.6998 -64.3927 51.5291 60.2837 179.1273 -60.4785 -177.5769 -58.7333 61.6608 -61.5921 57.2515 177.6457 55.0507 175.7694 -64.178 -62.2949 58.4238 178.4764 -179.0037 -58.2849 61.7676 59.7026 -178.6609 -62.765 -176.1372 -54.5008 61.3951 -60.7815 60.8549 176.7508 -59.7918 178.5666 62.7109 175.9802 54.3386 -61.517 60.5483 -61.0933 -176.949</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="111">0.00011 0.00142 0.00164 0.00284 0.00308 0.00355 0.00468 0.00597 0.00760 0.00894 0.01106 0.01727 0.01777 0.02153 0.03452 0.03615 0.03828 0.03860 0.03869 0.03994 0.04247 0.04419 0.04427 0.04478 0.04496 0.04557 0.04597 0.04637 0.04740 0.04773 0.04812 0.05073 0.05154 0.05253 0.05426 0.05893 0.06039 0.06051 0.06278 0.06610 0.06967 0.07299 0.07410 0.08341 0.08497 0.10013 0.10335 0.11331 0.11411 0.11626 0.11680 0.11880 0.12996 0.13226 0.13299 0.13497 0.13613 0.13862 0.14184 0.14503 0.14769 0.14960 0.15473 0.15500 0.16571 0.16735 0.17824 0.18507 0.18834 0.19455 0.20332 0.21455 0.22234 0.23153 0.24415 0.26534 0.26947 0.26968 0.27209 0.27455 0.27708 0.29094 0.30205 0.30960 0.31209 0.31541 0.31628 0.31849 0.32017 0.32286 0.32441 0.32818 0.33197 0.33261 0.33372 0.33547 0.33664 0.33732 0.33825 0.33913 0.33982 0.34261 0.34563 0.35182 0.35537 0.37487 0.38987 0.40098 0.44955 0.54421 0.55864</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 82.05 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00077474 0.00000128 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000123 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="232">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="232">2.72907 2.06404 2.05789 2.06359 2.03682 2.61415 2.55690 2.60522 3.06663 2.52336 2.46176 3.15252 3.15139 2.33949 2.91005 2.89969 2.90675 2.90954 2.90691 2.89982 2.89192 2.08661 2.07800 2.06783 2.07168 2.08411 2.08242 2.06969 2.06465 2.89133 2.08640 2.07677 2.06952 2.08260 2.06480 2.06869 2.08407 2.07148 2.07467 2.07380 1.93049 1.87887 1.92824 1.90813 1.90928 1.90845 2.30397 2.11736 1.86186 1.83079 2.28687 2.16552 2.25288 2.10921 1.92108 1.87476 1.93630 1.96518 1.96657 1.85429 1.98334 1.83917 1.84073 1.88752 1.90922 2.02284 1.88568 1.90122 1.85330 1.88574 2.02455 1.91067 1.90176 1.88298 1.85379 1.99268 1.92378 1.89141 1.91205 1.88211 1.85629 1.93796 1.93504 1.95038 1.87088 1.88729 1.87921 1.93505 1.93577 1.97550 1.87000 1.86837 1.87437 1.99479 1.92312 1.88802 1.91267 1.88272 1.85686 1.93499 1.93503 1.97622 1.86954 1.87413 1.86913 1.93724 1.94899 1.93707 1.88694 1.87268 1.87789 1.95368 1.91132 1.91927 1.91117 1.91819 1.84718 1.09276 -2.04193 -3.10670 0.04179 -1.02388 2.12461 -3.13978 0.00460 0.00132 -3.13749 0.00503 3.14032 -3.13613 -0.00084 -0.00140 3.13766 -1.15247 1.11876 3.12603 1.99238 -2.01958 -0.01231 3.13587 -0.00002 0.00090 3.11385 -1.11956 0.97417 0.85121 2.90098 -1.28848 -1.15552 0.89425 2.98798 -3.11250 -0.97231 1.12435 -0.85056 1.28963 -2.89689 1.15524 -2.98775 -0.89109 -0.93166 -3.09237 1.16598 -2.99652 1.12596 -0.89887 1.28060 -0.88011 -2.90494 -0.97009 1.10773 -3.07892 1.08083 -3.12453 -1.02800 3.11823 -1.08713 1.00940 -3.10876 -1.03345 1.07463 1.04199 3.11729 -1.05781 -0.98495 1.09035 -3.08476 0.93260 3.09520 -1.16477 -1.28095 0.88164 2.90486 2.99673 -1.12386 0.89935 1.05215 3.12636 -1.05555 -3.09930 -1.02509 1.07618 -1.07498 0.99923 3.10050 0.96082 3.06776 -1.12012 -1.08725 1.01969 3.11500 -3.12420 -1.01726 1.07805 1.04201 -3.11822 -1.09546 -3.07417 -0.95122 1.07155 -1.06084 1.06212 3.08488 -1.04356 3.11657 1.09451 3.07143 0.94839 -1.07367 1.05677 -1.06628 -3.08834</array>
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                     </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">0.000002 0.000001 0.007140 0.000775</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">-4.774374e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 2 2 2 4 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 8 9 10 3 4 5 7 11 6 7 12 13 39 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 20 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4442 1.0922 1.089 1.092 1.0778 1.3833 1.3531 1.3786 1.6228 1.3353 1.3027 1.6682 1.6676 1.238 1.5399 1.5345 1.5382 1.5397 1.5383 1.5345 1.5303 1.1042 1.0996 1.0942 1.0963 1.1029 1.102 1.0952 1.0926 1.53 1.1041 1.099 1.0951 1.1021 1.0926 1.0947 1.1028 1.0962 1.0979 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">5 5 5 8 8 9 3 3 4 2 2 7 1 1 2 5 4 4 4 4 12 12 13 11 11 11 14 14 15 11 11 11 17 17 18 12 12 12 20 20 21 12 12 12 23 23 24 12 12 12 26 26 27 13 13 13 20 20 29 13 13 13 31 31 32 13 13 13 34 34 35 14 14 14 17 17 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">8 9 10 9 10 10 4 5 5 7 11 11 2 6 6 7 6 12 13 39 13 39 39 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 20 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">110.6089 107.6512 110.4801 109.3276 109.3934 109.3462 132.0076 121.3158 106.6766 104.8964 131.0283 124.0751 129.0805 120.8489 110.0696 107.4156 110.9417 112.5963 112.6759 106.2429 113.6369 105.3766 105.4662 108.1467 109.3903 115.8999 108.0415 108.9319 106.186 108.0448 115.9979 109.4731 108.9628 107.8867 106.2145 114.172 110.2243 108.3698 109.5524 107.8368 106.3577 111.0372 110.8698 111.7483 107.1935 108.1338 107.6706 110.8701 110.9113 113.1877 107.1433 107.0496 107.3937 114.2933 110.1869 108.1756 109.588 107.8718 106.3902 110.8668 110.8692 113.2288 107.1165 107.3796 107.0934 110.9958 111.669 110.9858 108.1139 107.2966 107.5954 111.9376 109.5107 109.9662 109.5017 109.9044 105.8353</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">8 8 9 9 10 10 3 3 5 5 3 3 4 4 2 11 2 2 2 7 7 7 1 2 5 4 4 4 13 13 13 39 39 39 4 4 4 12 12 12 39 39 39 11 11 11 15 15 15 16 16 16 11 11 11 14 14 14 16 16 16 11 11 11 14 14 14 15 15 15 11 11 11 18 18 18 19 19 19 11 11 11 17 17 17 19 19 19 11 11 11 17 17 17 18 18 18 12 12 12 21 21 21 22 22 22 13 13 13 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 11 11 11 11 11 11 6 6 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">2 6 2 6 2 6 7 11 7 11 1 6 1 6 6 6 12 13 39 12 13 39 7 7 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 20 29 30 20 29 30 20 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 37 38 17 37 38 17 37 38 14 37 38 14 37 38 14 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">62.6106 -116.9942 -178.001 2.3942 -58.6641 121.7311 -179.8963 0.2635 0.0755 -179.7648 0.2882 179.927 -179.6872 -0.0484 -0.08 179.7745 -66.0315 64.1001 179.1085 114.1549 -115.7134 -0.705 179.6722 -0.0012 0.0517 178.4106 -64.146 55.8156 48.7707 166.2141 -73.8242 -66.2064 51.237 171.1987 -178.3332 -55.7094 64.4204 -48.7335 73.8904 -165.9798 66.1905 -171.1856 -51.0558 -53.3805 -177.18 66.806 -171.6878 64.5127 -51.5014 73.3728 -50.4267 -166.4408 -55.5823 63.4684 -176.4094 61.9272 -179.0221 -58.8999 178.6613 -62.2881 57.8341 -178.1186 -59.2123 61.5716 59.7015 178.6078 -60.6083 -56.4337 62.4726 -176.7435 53.4343 177.3418 -66.7364 -73.3933 50.5143 166.4361 171.6998 -64.3927 51.5291 60.2837 179.1273 -60.4785 -177.5769 -58.7333 61.6608 -61.5921 57.2515 177.6457 55.0507 175.7694 -64.178 -62.2949 58.4238 178.4764 -179.0037 -58.2849 61.7676 59.7026 -178.6609 -62.765 -176.1372 -54.5008 61.3951 -60.7815 60.8549 176.7508 -59.7918 178.5666 62.7109 175.9802 54.3386 -61.517 60.5483 -61.0933</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="780">0.000000 2.525875 0.000000 2.830777 1.077837 0.000000 3.614125 1.383350 2.251903 0.000000 1.444161 1.353055 2.123318 2.195150 0.000000 2.417915 2.203136 3.217878 2.209400 1.335305 0.000000 3.499181 2.189701 3.255383 1.378622 2.126348 1.302706 0.000000 1.092241 2.889873 2.959714 4.061944 2.094999 3.120922 4.101041 0.000000 1.088988 3.355823 3.842092 4.206540 2.055537 2.461899 3.731464 1.779387 0.000000 1.092003 2.865364 2.911836 4.055005 2.093232 3.146285 4.117282 1.782571 1.779398 0.000000 5.180305 2.737581 3.198066 1.622793 3.794747 3.760222 2.653487 5.541559 5.825160 5.527314 0.000000 5.889608 3.495147 3.665058 2.738046 4.627655 4.764352 3.786033 5.952537 6.622212 6.337447 1.668241 0.000000 5.881457 3.482354 3.641987 2.738814 4.620904 4.769437 3.798228 6.354168 6.602575 5.929253 1.667643 2.791937 0.000000 7.362174 4.896934 4.982034 4.055827 6.078555 6.155959 5.062704 7.456619 8.103676 7.732433 2.598969 1.539931 3.075881 0.000000 6.072134 4.023835 4.407656 3.208606 4.841896 4.734099 3.806094 6.034346 6.644268 6.745011 2.614823 1.534451 4.101897 2.487884 0.000000 5.606928 3.396349 3.135643 3.257754 4.603140 5.132815 4.470375 5.451000 6.492385 5.967853 2.718593 1.538183 3.481852 2.504879 2.456914 0.000000 7.355214 4.887355 4.965443 4.054786 6.072713 6.158325 5.069641 7.750881 8.088086 7.431480 2.596590 3.072925 1.539663 2.536226 4.395997 3.889584 0.000000 5.597307 3.381426 3.103667 3.259947 4.595823 5.139650 4.484248 5.993217 6.468216 5.418071 2.719600 3.484176 1.538268 3.894016 4.916595 3.497662 2.505212 0.000000 6.063621 4.008585 4.377169 3.214259 4.835772 4.748967 3.833060 6.757915 6.614056 6.022971 2.615715 4.102499 1.534520 4.397380 5.183998 4.915947 2.485282 2.457496 0.000000 7.764156 5.244476 5.170362 4.522857 6.522485 6.724886 5.659641 7.956461 8.574935 7.930376 3.006206 2.577458 2.578735 1.530339 3.884362 3.163739 1.530026 3.166236 3.883253 0.000000 7.993327 5.606163 5.582981 4.900379 6.785862 6.936768 5.911888 7.953026 8.766121 8.398679 3.581506 2.183172 4.099886 1.104187 2.765180 2.670111 3.485963 4.714214 5.475982 2.166149 0.000000 7.830709 5.404426 5.674398 4.345145 6.468577 6.319494 5.118044 8.004950 8.465697 8.264628 2.843963 2.155899 3.420516 1.099633 2.626749 3.442237 2.758119 4.548573 4.468742 2.140571 1.764182 0.000000 6.588647 4.578362 5.131072 3.512433 5.275851 4.897625 3.827908 6.675804 7.038258 7.290150 2.803297 2.181146 4.283429 2.749479 1.094247 3.434052 4.460338 5.368861 5.140883 4.137333 3.159141 2.426266 0.000000 5.225065 3.479497 3.956169 2.856626 4.082685 3.977703 3.262909 5.128937 5.737628 5.997031 2.868836 2.180582 4.475040 3.458588 1.096288 2.713741 5.081599 5.148184 5.438252 4.731732 3.764746 3.659112 1.763074 0.000000 6.845598 4.891918 5.128941 4.233254 5.718771 5.700808 4.858935 6.663727 7.446354 7.534650 3.602491 2.196575 4.952489 2.738661 1.102865 2.691857 5.038675 5.651206 6.148072 4.219890 2.556589 2.943562 1.779015 1.775433 0.000000 6.427467 4.383191 4.087432 4.259419 5.507194 6.020485 5.379049 6.131169 7.299252 6.843210 3.670649 2.188162 4.455862 2.752341 2.667663 1.101969 4.610160 4.483242 5.924559 3.577889 2.453532 3.682127 3.685400 3.024657 2.428259 0.000000 4.663910 2.710660 2.417476 2.912520 3.790102 4.454624 4.032893 4.412169 5.557485 5.085881 2.964934 2.183606 3.899603 3.470853 2.716500 1.095234 4.638880 3.779903 5.175757 4.145999 3.694257 4.294723 3.734113 2.511765 3.054045 1.767874 0.000000 5.847959 3.613203 3.111140 3.634028 4.920446 5.595590 4.970751 5.746911 6.814183 6.012980 3.016594 2.209780 3.226391 2.790248 3.446265 1.092565 3.577333 2.850906 4.706407 2.883885 3.006753 3.835619 4.330577 3.745221 3.704959 1.764665 1.763139 0.000000 7.984116 5.593556 5.559865 4.899934 6.778403 6.941244 5.922570 8.419456 8.743079 7.925355 3.579217 4.097753 2.182378 3.486146 5.474970 4.711043 1.104078 2.670573 2.760411 2.166249 4.310921 3.739195 5.562635 6.143229 6.078150 5.411425 5.455832 4.192408 0.000000 7.820148 5.391804 5.656323 4.339918 6.458959 6.317467 5.120507 8.274278 8.446688 7.981490 2.837604 3.414574 2.152657 2.756413 4.464815 4.542107 1.098981 3.440270 2.620285 2.140277 3.738805 2.521089 4.257623 5.209251 5.140803 5.209489 5.275591 4.435892 1.763948 0.000000 4.660397 2.703621 2.389643 2.924756 3.789887 4.469471 4.055369 5.121576 5.534222 4.384527 2.974105 3.915514 2.183051 4.653113 5.189368 3.798004 3.470346 1.095140 2.708936 4.153975 5.470686 5.290102 5.682789 5.190632 5.993909 4.848234 3.761607 3.261978 3.689851 4.290196 0.000000 6.425217 4.372455 4.055308 4.267418 5.507347 6.039193 5.404442 6.876668 7.277725 6.108665 3.671406 4.451995 2.188297 4.604151 5.921011 4.476128 2.744963 1.102063 2.675162 3.567380 5.402452 5.206518 6.310635 6.218446 6.627226 5.390239 4.826595 3.708316 2.444715 3.675639 1.767570 0.000000 5.824128 3.587588 3.073636 3.621612 4.898942 5.583593 4.964791 6.025782 6.783021 5.692354 3.010444 3.222686 2.210420 3.583783 4.699383 2.841346 2.799816 1.092645 3.447427 2.895931 4.197599 4.444261 5.324075 4.976092 5.258478 3.710227 3.229841 1.974735 3.021657 3.841863 1.762969 1.765303 0.000000 6.576446 4.561119 5.102681 3.511976 5.265432 4.905382 3.847067 7.292822 7.006396 6.665989 2.799861 4.280115 2.181034 4.459624 5.136514 5.364844 2.749053 3.434700 1.094705 4.136587 5.562079 4.259491 4.862726 5.449008 6.120693 6.310203 5.667725 5.326999 3.158133 2.421813 3.726967 3.693010 4.331794 0.000000 6.841559 4.879077 5.097834 4.241260 5.716845 5.721788 4.890140 7.555898 7.415940 6.657193 3.602054 4.950365 2.195627 5.034595 6.145547 5.649521 2.730398 2.695083 1.102841 4.212910 6.073453 5.137406 6.121180 6.462336 7.053826 6.630995 5.979757 5.263815 2.545147 2.930855 3.047933 2.439319 3.711542 1.779141 0.000000 5.219504 3.467322 3.924582 2.872488 4.081595 4.004690 3.306062 6.011758 5.705921 5.124400 2.878039 4.483859 2.182022 5.089460 5.447362 5.154294 3.457252 2.711594 1.096182 4.733710 6.150675 5.220821 5.463720 5.482727 6.472051 6.226408 5.183304 4.991179 3.758404 3.655057 2.500540 3.030235 3.740857 1.764527 1.774476 0.000000 8.860742 6.339489 6.260841 5.575097 7.609045 7.763745 6.654324 9.048092 9.663175 9.021574 4.012605 3.512855 3.513500 2.160903 4.645196 4.099363 2.160514 4.100886 4.642380 1.097867 2.457689 2.470120 4.780301 5.591404 4.828567 4.317268 5.135631 3.815991 2.456755 2.471514 5.141202 4.304159 3.829968 4.778893 4.818010 5.591173 0.000000 7.595198 5.143360 4.845213 4.702615 6.482030 6.898176 5.975299 7.704638 8.496253 7.673282 3.401227 2.853203 2.853594 2.166371 4.272511 2.868328 2.165311 2.870353 4.271363 1.097409 2.508529 3.056407 4.759970 4.999106 4.523012 3.248404 3.838602 2.260087 2.508602 3.055465 3.848173 3.235233 2.273538 4.759205 4.517641 4.999905 1.751325 0.000000 5.878674 3.641466 4.294901 2.300001 4.437730 4.024732 2.741924 6.320666 6.350345 6.314011 1.238006 2.326148 2.326971 2.878891 2.763367 3.704631 2.877611 3.706161 2.764674 3.435651 3.893158 2.626786 2.444748 3.123974 3.782964 4.504206 3.996928 4.123433 3.891244 2.621108 4.002840 4.506148 4.120388 2.441377 3.781144 3.134528 4.246430 4.129190 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8403536 0.3712886 0.3198814</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">-660.283809217</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=111111111111111111111111111111111111111</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   120 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  0 Test12= 2.76D-14 1.00D-09 XBig12= 8.47D+01 2.08D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   117 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  1 Test12= 2.76D-14 1.00D-09 XBig12= 9.39D+00 6.10D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  2 Test12= 2.76D-14 1.00D-09 XBig12= 2.14D-01 5.08D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  3 Test12= 2.76D-14 1.00D-09 XBig12= 2.54D-03 6.76D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  4 Test12= 2.76D-14 1.00D-09 XBig12= 2.39D-05 5.00D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  5 Test12= 2.76D-14 1.00D-09 XBig12= 1.53D-07 3.83D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">114 vectors produced by pass  6 Test12= 2.76D-14 1.00D-09 XBig12= 9.89D-10 3.20D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">43 vectors produced by pass  7 Test12= 2.76D-14 1.00D-09 XBig12= 5.72D-12 1.86D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 2.76D-14 1.00D-09 XBig12= 3.34D-14 1.76D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  9 Test12= 2.76D-14 1.00D-09 XBig12= 2.05D-16 1.83D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   863 with   120 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      214.50 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">57 58 59 60 61 62 63 64 65 66</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">-0.282757 -0.271586 -0.268075 -0.245285 -0.223122 0.070705 0.080057 0.086618 0.091961 0.097597</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">1.992097 1.326606 1.440687 1.128784 1.383628 0.124016 0.119507 0.156142 0.118007 0.119829</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.572121160732D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23224S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-05-18T23:47:43.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   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">8   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">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  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">11  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">12  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">13  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">14  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">15  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">16  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">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  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">19  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">20  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>
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                           <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>
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                           <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">21  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>
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                           <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">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>
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                           <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>
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                           <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>
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                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">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>
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                           <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  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>
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C H C N N N H H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.376301 -1.177192 0.215604 -0.443535 0.413675 -0.037456 -0.016622 0.181253 0.190370 0.179478 0.547293 0.242573 0.239492 -0.239717 -0.565023 -0.639805 -0.237809 -0.641546 -0.564154 -0.481647 0.113849 0.151914 0.153482 0.166971 0.110431 0.136544 0.134612 0.093201 0.113459 0.151601 0.133043 0.136641 0.093381 0.153924 0.110818 0.165464 0.177083 0.101434 -0.186786</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</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="16">1 2 4 5 6 7 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">C C C N N N B C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.174801 -0.961588 -0.443535 0.413675 -0.037456 -0.016622 0.360507 0.242573 0.239492 0.026046 -0.134139 -0.275448 0.027251 -0.278481 -0.133947 -0.203130</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">229.161 14.077 209.130 -8.259 -5.208 205.220</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">210.812 2.208 195.202 3.939 -12.734 196.624</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">-48.0474 -16.4385 -0.0003 -0.0002 0.0006 25.3925 32.2651 53.6094 57.0260</array>
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-659.941630</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-659.924450</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-659.923506</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-659.985883</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">225.501</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">66.895</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">131.284</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">42.071</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">32.443</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">223.724</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">60.933</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">56.769</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">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.953</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.721</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.615</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.065</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</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">2.850</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</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">2.681</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.378</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.855</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.241</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.844</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.163</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.838</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.764</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.757</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.708</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.672</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.734</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.617</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.554</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</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">1.450</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.357</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.703</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.333</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.719</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.215</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.742</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.534</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.081</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.760</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.486</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.991</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.765</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.472</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.965</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.411</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.868</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.814</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.349</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.779</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.305</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.723</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.856</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.250</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.658</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.909</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.131</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.536</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.226496e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.355061</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">46.869259</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.641946e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.807498</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">13.372259</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">0.128433e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.108675</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.670915</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.274718e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.438887</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.826085</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">18.2015 7.4219 -0.9995</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">19.6820</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-166.8399 -137.8594 -124.0163</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-32.6388 13.4945 6.3140</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.9347 5.0458 18.8889 -32.6388 13.4945 6.3140</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1129.3365 802.0602 -365.5238 405.7713 354.7697 -175.2066 351.8723 251.1775 -127.2078 -27.8840</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8413.6119 -5153.5736 -2221.5121 -2900.4456 1607.6178 -2781.6332 786.7922 1431.4864 785.6789 -2444.6132 -1808.0100 -1190.7902 371.1465 510.3245 -883.9965</array>
                  </list>
               </property>
            </propertyList>
         </module>
      </module>
   </module>
</module>
