restrictions

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	Turbomole coord file
id	restrictions
name	Atom defined restrictions
pattern	\s*\u0024redundant\s*
endPattern	\s*\u0024.*
endPattern2	~
endOffset	1
xml:base	restrictions.xml

Comment

$redundant
     number_of_atoms            68
     degrees_of_freedom        198
     internal_coordinates      198
     frozen_coordinates          0
# definitions of redundant internals
   1 f  1.0000000000000 stre  55   57           val=   2.19340
   2 f  1.0000000000000 stre  57   60           val=   2.30673
   3 f  1.0000000000000 linc  60   55   57    1 val=  -1.84763
   4 f  1.0000000000000 linp  60   55   57    1 val=  -2.66224
   5 f  1.0000000000000 stre  56   58           val=   2.19340
   6 f  1.0000000000000 stre  58   59           val=   2.30671
   7 f  1.0000000000000 linc  59   56   58    2 val=  -1.84809
   8 f  1.0000000000000 linp  59   56   58    2 val=   2.66239
   9 k  1.0000000000000 stre  61   15           val=   1.95270
  10 k  1.0000000000000 stre  61   17           val=   1.95854
  11 k  0.0901115637342 bend  17   15   61      val=  -1.05682
       -0.5216759656276 bend   3   15   61
       -0.5118039701353 bend   3   17   61
        0.4819414623604 bend   1   15   61
        0.4748928468397 bend   1   17   61
  12 k  0.9149075761664 bend  17   15   61      val=   9.93856
       -0.2142761060757 bend   3   15   61
       -0.0610790116765 bend   3   17   61
       -0.2705615293693 bend   1   15   61
       -0.2002390835883 bend   1   17   61
  13 k  0.1067912273733 bend  17   15   61      val=   1.41292
        0.6255752306802 bend   3   15   61
       -0.6715925493983 bend   3   17   61
        0.2384955726821 bend   1   15   61
       -0.2988888989562 bend   1   17   61
  14 k -0.0017555161716 bend  17   15   61      val=  -4.19207
        0.2698876026402 bend   3   15   61
       -0.2720576854983 bend   3   17   61
       -0.6464906137241 bend   1   15   61
        0.6596909141652 bend   1   17   61
  15 k  1.0000000000000 stre  62   16           val=   1.95266
  16 k  1.0000000000000 stre  62   18           val=   1.95846
  17 k  0.0901323179616 bend  18   16   62      val=  -1.05527
       -0.5216819629280 bend   4   16   62
       -0.5117995322841 bend   4   18   62
        0.4819400306716 bend   2   16   62
        0.4748885557734 bend   2   18   62
  18 k  0.9148946299744 bend  18   16   62      val=   9.93785
       -0.2143237185699 bend   4   16   62
       -0.0610074579533 bend   4   18   62
       -0.2705987775678 bend   2   16   62
       -0.2002187587497 bend   2   18   62
  19 k  0.1068778722405 bend  18   16   62      val=   1.41358
        0.6255571589115 bend   4   16   62
       -0.6716036919996 bend   4   18   62
        0.2384630458927 bend   2   16   62
       -0.2988966677567 bend   2   18   62
  20 k -0.0017611734625 bend  18   16   62      val=  -4.19182
        0.2698777173211 bend   4   16   62
       -0.2720502865497 bend   4   18   62
       -0.6464900385032 bend   2   16   62
        0.6596985581808 bend   2   18   62
  21 k  1.0000000000000 stre  63   19           val=   1.95545
  22 k  1.0000000000000 stre  63   21           val=   1.95424
  23 k  0.0761752329912 bend  21   19   63      val=  -1.87206
       -0.5166321891538 bend   7   19   63
       -0.5127138707903 bend   7   21   63
        0.4812738947215 bend   1   19   63
        0.4824815436550 bend   1   21   63
  24 k  0.9185559533472 bend  21   19   63      val=   8.86418
       -0.1494369875398 bend   7   19   63
       -0.1541123934625 bend   7   21   63
       -0.2363428799429 bend   1   19   63
       -0.2330557027989 bend   1   21   63
  25 k  0.0018097861089 bend  21   19   63      val=   1.51950
       -0.6294069654732 bend   7   19   63
        0.6324410028960 bend   7   21   63
       -0.3207508320157 bend   1   19   63
        0.3177748858944 bend   1   21   63
  26 k -0.0027815251811 bend  21   19   63      val=   1.69653
        0.3200906501478 bend   7   19   63
       -0.3184251798933 bend   7   21   63
       -0.6293090068102 bend   1   19   63
        0.6325423444822 bend   1   21   63
  27 k  1.0000000000000 stre  64   20           val=   1.95540
  28 k  1.0000000000000 stre  64   22           val=   1.95417
  29 k  0.0761701509645 bend  22   20   64      val=  -1.87122
       -0.5166308258135 bend   8   20   64
       -0.5127143078207 bend   8   22   64
        0.4812721843775 bend   2   20   64
        0.4824850474593 bend   2   22   64
  30 k  0.9185578552282 bend  22   20   64      val=   8.86398
       -0.1494170196615 bend   8   20   64
       -0.1541341039401 bend   8   22   64
       -0.2363291184977 bend   2   20   64
       -0.2330606071105 bend   2   22   64
  31 k  0.0018373851702 bend  22   20   64      val=   1.51931
       -0.6294156986620 bend   8   20   64
        0.6324356768679 bend   8   22   64
       -0.3207576017285 bend   2   20   64
        0.3177611962647 bend   2   22   64
  32 k -0.0027837120900 bend  22   20   64      val=   1.69643
        0.3200887949817 bend   8   20   64
       -0.3184200076719 bend   8   22   64
       -0.6293128837475 bend   2   20   64
        0.6325420202151 bend   2   22   64
  33 k  1.0000000000000 stre  65   25           val=   1.95394
  34 k  1.0000000000000 stre  65   23           val=   1.95524
  35 k  0.0790544307309 bend  23   25   65      val=  -1.44083
       -0.5162722298507 bend   9   25   65
       -0.5148235230401 bend   9   23   65
        0.4813404514636 bend   1   25   65
        0.4800848795539 bend   1   23   65
  36 k  0.9246613930457 bend  23   25   65      val=  11.29535
       -0.1633918417586 bend   9   25   65
       -0.1196481270825 bend   9   23   65
       -0.2372628305055 bend   1   25   65
       -0.2183920538932 bend   1   23   65
  37 k  0.0308235551809 bend  23   25   65      val=   1.01249
        0.6485434933029 bend   9   25   65
       -0.6596755843726 bend   9   23   65
        0.2596632563868 bend   1   25   65
       -0.2753985519311 bend   1   23   65
  38 k -0.0003231738712 bend  23   25   65      val=  -0.96709
        0.2673807604774 bend   9   25   65
       -0.2680125560622 bend   9   23   65
       -0.6535290757735 bend   1   25   65
        0.6554208124532 bend   1   23   65
  39 k  1.0000000000000 stre  66   26           val=   1.95389
  40 k  1.0000000000000 stre  66   24           val=   1.95519
  41 k  0.0790703312934 bend  24   26   66      val=  -1.43944
       -0.5162804372329 bend  10   26   66
       -0.5148166718295 bend  10   24   66
        0.4813407276753 bend   2   26   66
        0.4800805048397 bend   2   24   66
  42 k  0.9246535282831 bend  24   26   66      val=  11.29430
       -0.1635061081535 bend  10   26   66
       -0.1195167431949 bend  10   24   66
       -0.2373277916236 bend   2   26   66
       -0.2183411840427 bend   2   24   66
  43 k  0.0310004000563 bend  24   26   66      val=   1.01415
        0.6485086469847 bend  10   26   66
       -0.6597064487284 bend  10   24   66
        0.2596146274876 bend   2   26   66
       -0.2754326717787 bend   2   24   66
  44 k -0.0003310937164 bend  24   26   66      val=  -0.96688
        0.2673746673095 bend  10   26   66
       -0.2680082053480 bend  10   24   66
       -0.6535241192837 bend   2   26   66
        0.6554300153629 bend   2   24   66
  45 k  1.0000000000000 stre  67   27           val=   1.95218
  46 k  1.0000000000000 stre  67   29           val=   1.95827
  47 k  0.0912971032419 bend  29   27   67      val=  -0.79064
       -0.5190401965866 bend  13   27   67
       -0.5172276863363 bend  13   29   67
        0.4779885724328 bend   1   27   67
        0.4756727429419 bend   1   29   67
  48 k  0.9119017824193 bend  29   27   67      val=   6.37093
       -0.1686809156766 bend  13   27   67
       -0.1278490375218 bend  13   29   67
       -0.2586814963624 bend   1   27   67
       -0.2381604395182 bend   1   29   67
  49 k  0.0289222503044 bend  29   27   67      val=   0.95428
        0.6284076008951 bend  13   27   67
       -0.6398088561897 bend  13   29   67
        0.3035474105954 bend   1   27   67
       -0.3205791441074 bend   1   29   67
  50 k  0.0000981097553 bend  29   27   67      val=  -2.68562
        0.3113994418040 bend  13   27   67
       -0.3130633369512 bend  13   29   67
       -0.6332156089294 bend   1   27   67
        0.6356569182222 bend   1   29   67
  51 k  1.0000000000000 stre  68   28           val=   1.95213
  52 k  1.0000000000000 stre  68   30           val=   1.95819
  53 k  0.0912871568129 bend  30   28   68      val=  -0.79015
       -0.5190319227589 bend  14   28   68
       -0.5172348911890 bend  14   30   68
        0.4779883814404 bend   2   28   68
        0.4756760375538 bend   2   30   68
  54 k  0.9119070599952 bend  30   28   68      val=   6.37108
       -0.1686160551693 bend  14   28   68
       -0.1279234539037 bend  14   30   68
       -0.2586348513919 bend   2   28   68
       -0.2381968586211 bend   2   30   68
  55 k  0.0288176829438 bend  30   28   68      val=   0.95383
        0.6284312794675 bend  14   28   68
       -0.6397887982497 bend  14   30   68
        0.3035746017769 bend   2   28   68
       -0.3205564270559 bend   2   30   68
  56 k  0.0001051650787 bend  30   28   68      val=  -2.68563
        0.3114017727407 bend  14   28   68
       -0.3130627897856 bend  14   30   68
       -0.6332216833983 bend   2   28   68
        0.6356499934714 bend   2   30   68
  57 k  1.0000000000000 stre   3   33           val=   2.10330
  58 k  1.0000000000000 stre   3   31           val=   2.10607
  59 k -0.0065337581881 bend  31   33    3      val=  -0.14685
        0.4951956827860 bend  61   33    3
        0.5087035307726 bend  61   31    3
       -0.4963120442764 bend   5   33    3
       -0.4996334839057 bend   5   31    3
  60 k  0.0151822119709 bend  31   33    3      val=   0.38589
        0.5110927767924 bend  61   33    3
       -0.5061276548353 bend  61   31    3
        0.4882493947462 bend   5   33    3
       -0.4939645731134 bend   5   31    3
  61 k -0.8937621640193 bend  31   33    3      val=   1.57426
        0.2288096574834 bend  61   33    3
        0.2119207874083 bend  61   31    3
        0.2331732313868 bend   5   33    3
        0.2226098803708 bend   5   31    3
  62 k -0.0020542979954 bend  31   33    3      val=   0.98139
       -0.4941456191772 bend  61   33    3
        0.4880788448388 bend  61   31    3
        0.5140068684023 bend   5   33    3
       -0.5033804399892 bend   5   31    3
  63 k  1.0000000000000 stre   4   34           val=   2.10326
  64 k  1.0000000000000 stre   4   32           val=   2.10604
  65 k -0.0065169715618 bend  32   34    4      val=  -0.14606
        0.4952070938945 bend  62   34    4
        0.5086896635710 bend  62   32    4
       -0.4963262861413 bend   6   34    4
       -0.4996223644908 bend   6   32    4
  66 k  0.0151066533820 bend  32   34    4      val=   0.38488
        0.5111018595006 bend  62   34    4
       -0.5061098018187 bend  62   32    4
        0.4882699289721 bend   6   34    4
       -0.4939554870666 bend   6   32    4
  67 k -0.8937624772281 bend  32   34    4      val=   1.57467
        0.2287774236071 bend  62   34    4
        0.2119708673581 bend  62   32    4
        0.2331273008277 bend   6   34    4
        0.2226421742328 bend   6   32    4
  68 k -0.0020541847287 bend  32   34    4      val=   0.98128
       -0.4941384911980 bend  62   34    4
        0.4880968634518 bend  62   32    4
        0.5139890866193 bend   6   34    4
       -0.5033881231877 bend   6   32    4
  69 k  1.0000000000000 stre   5   35           val=   2.10954
  70 k  1.0000000000000 stre   5   37           val=   2.10170
  71 k -0.0148284584950 bend  37   35    5      val=   0.02463
        0.5027713407935 bend   3   35    5
        0.5048181082945 bend   3   37    5
       -0.5019177173108 bend   7   35    5
       -0.4901411819903 bend   7   37    5
  72 k  0.0221774961809 bend  37   35    5      val=  -0.49240
       -0.5292343680210 bend   3   35    5
        0.5169286113460 bend   3   37    5
       -0.4753587011936 bend   7   35    5
        0.4756448868010 bend   7   37    5
  73 k  0.9052300546071 bend  37   35    5      val=   1.79832
       -0.1945295234180 bend   3   35    5
       -0.2125187718759 bend   3   37    5
       -0.2066404441362 bend   7   35    5
       -0.2342057027535 bend   7   37    5
  74 k -0.0047327279640 bend  37   35    5      val=   0.21769
       -0.4711988459674 bend   3   35    5
        0.4802125368999 bend   3   37    5
        0.5225564675859 bend   7   35    5
       -0.5237173917614 bend   7   37    5
  75 k  1.0000000000000 stre   6   36           val=   2.10950
  76 k  1.0000000000000 stre   6   38           val=   2.10168
  77 k -0.0148375841694 bend  38   36    6      val=   0.02427
        0.5027769214099 bend   4   36    6
        0.5048137944089 bend   4   38    6
       -0.5019236353415 bend   8   36    6
       -0.4901335640962 bend   8   38    6
  78 k  0.0222375389390 bend  38   36    6      val=  -0.49160
       -0.5292476777061 bend   4   36    6
        0.5169198237117 bend   4   38    6
       -0.4753657756416 bend   8   36    6
        0.4756297538077 bend   8   38    6
  79 k  0.9052275210800 bend  38   36    6      val=   1.79798
       -0.1944926967597 bend   4   36    6
       -0.2125478340539 bend   4   38    6
       -0.2066152080159 bend   8   36    6
       -0.2342419690022 bend   8   38    6
  80 k -0.0047337102904 bend  38   36    6      val=   0.21769
       -0.4711894635592 bend   4   36    6
        0.4802156847550 bend   4   38    6
        0.5225537421337 bend   8   36    6
       -0.5237256573007 bend   8   38    6
  81 k  1.0000000000000 stre   7   39           val=   2.10454
  82 k  1.0000000000000 stre   7   41           val=   2.10590
  83 k -0.0078242960217 bend  41   39    7      val=   0.00940
        0.5017119300582 bend  63   39    7
        0.5037289802117 bend  63   41    7
       -0.4985632950578 bend   5   39    7
       -0.4958988555592 bend   5   41    7
  84 k  0.0019365017622 bend  41   39    7      val=   0.45581
       -0.5105069050487 bend  63   39    7
        0.5072523134911 bend  63   41    7
       -0.4902676730376 bend   5   39    7
        0.4916417894064 bend   5   41    7
  85 k -0.8840862572461 bend  41   39    7      val=   4.74400
        0.2282937470239 bend  63   39    7
        0.2294397510169 bend  63   41    7
        0.2367799845796 bend   5   39    7
        0.2399293528815 bend   5   41    7
  86 k -0.0007103920293 bend  41   39    7      val=   0.70730
       -0.4903363208403 bend  63   39    7
        0.4915804361593 bend  63   41    7
        0.5091471857434 bend   5   39    7
       -0.5086134149262 bend   5   41    7
  87 k  1.0000000000000 stre   8   40           val=   2.10451
  88 k  1.0000000000000 stre   8   42           val=   2.10588
  89 k -0.0078512851773 bend  42   40    8      val=   0.00886
        0.5017117855181 bend  64   40    8
        0.5037352523457 bend  64   42    8
       -0.4985569816560 bend   6   40    8
       -0.4958985512980 bend   6   42    8
  90 k  0.0019061281499 bend  42   40    8      val=   0.45597
       -0.5105081440723 bend  64   40    8
        0.5072677181599 bend  64   42    8
       -0.4902514654806 bend   6   40    8
        0.4916408894897 bend   6   42    8
  91 k -0.8840868217634 bend  42   40    8      val=   4.74393
        0.2282969377953 bend  64   40    8
        0.2294083466960 bend  64   42    8
        0.2368091132227 bend   6   40    8
        0.2399255178978 bend   6   42    8
  92 k -0.0007105531954 bend  42   40    8      val=   0.70719
       -0.4903307480412 bend  64   40    8
        0.4915687846243 bend  64   42    8
        0.5091586527183 bend   6   40    8
       -0.5086185692487 bend   6   42    8
  93 k  1.0000000000000 stre   9   45           val=   2.10585
  94 k  1.0000000000000 stre   9   43           val=   2.10413
  95 k  0.0631813751845 bend  43   45    9      val=   0.19984
       -0.5226837182291 bend  65   45    9
       -0.5055485060321 bend  65   43    9
        0.4886653438000 bend  11   45    9
        0.4779505563817 bend  11   43    9
  96 k  0.0293722810168 bend  43   45    9      val=   0.48220
       -0.5488827287175 bend  65   45    9
        0.5508383515544 bend  65   43    9
       -0.4497639313819 bend  11   45    9
        0.4383543494802 bend  11   43    9
  97 k -0.8847388602073 bend  43   45    9      val=   3.75287
        0.1781765424054 bend  65   45    9
        0.2116300562635 bend  65   43    9
        0.2534645641216 bend  11   45    9
        0.2765116688244 bend  11   43    9
  98 k -0.0003600893352 bend  43   45    9      val=   0.94051
        0.4383366067185 bend  65   45    9
       -0.4499884483415 bend  65   43    9
       -0.5423156325790 bend  11   45    9
        0.5579113196252 bend  11   43    9
  99 k  1.0000000000000 stre  10   46           val=   2.10582
 100 k  1.0000000000000 stre  10   44           val=   2.10409
 101 k  0.0631733618757 bend  44   46   10      val=   0.19979
       -0.5226820557839 bend  66   46   10
       -0.5055478089937 bend  66   44   10
        0.4886718709487 bend  12   46   10
        0.4779474974053 bend  12   44   10
 102 k  0.0293794237251 bend  44   46   10      val=   0.48266
       -0.5488835635846 bend  66   46   10
        0.5508365239328 bend  66   44   10
       -0.4497610105039 bend  12   46   10
        0.4383581189169 bend  12   44   10
 103 k -0.8847415677619 bend  44   46   10      val=   3.75233
        0.1781767944706 bend  66   46   10
        0.2116338731862 bend  66   44   10
        0.2534547738751 bend  12   46   10
        0.2765088958906 bend  12   44   10
 104 k -0.0003580722825 bend  44   46   10      val=   0.94030
        0.4383340699202 bend  66   46   10
       -0.4499920411998 bend  66   44   10
       -0.5423135444091 bend  12   46   10
        0.5579124459436 bend  12   44   10
 105 k  1.0000000000000 stre  11   47           val=   2.11057
 106 k  1.0000000000000 stre  11   49           val=   2.10128
 107 k  0.0264221991559 bend  49   47   11      val=   0.23430
       -0.5052565893610 bend  13   47   11
       -0.5051044210781 bend  13   49   11
        0.4929669909359 bend   9   47   11
        0.4958535226799 bend   9   49   11
 108 k  0.0091436756814 bend  49   47   11      val=   1.33120
        0.5383559316437 bend  13   47   11
       -0.5407493917839 bend  13   49   11
        0.4569397440440 bend   9   47   11
       -0.4570398775352 bend   9   49   11
 109 k  0.9133672770009 bend  49   47   11      val=   4.46275
       -0.1927443435138 bend  13   47   11
       -0.1847589970969 bend  13   49   11
       -0.2222261281893 bend   9   47   11
       -0.2123428743544 bend   9   49   11
 110 k -0.0015007627279 bend  49   47   11      val=  -0.04024
        0.4581724196411 bend  13   47   11
       -0.4558621625480 bend  13   49   11
       -0.5398514617449 bend   9   47   11
        0.5392827362343 bend   9   49   11
 111 k  1.0000000000000 stre  12   48           val=   2.11053
 112 k  1.0000000000000 stre  12   50           val=   2.10126
 113 k  0.0264347414479 bend  50   48   12      val=   0.23482
       -0.5052460803586 bend  14   48   12
       -0.5051162897155 bend  14   50   12
        0.4929558747881 bend  10   48   12
        0.4958625233901 bend  10   50   12
 114 k  0.0093954421628 bend  50   48   12      val=   1.33332
        0.5383149949143 bend  14   48   12
       -0.5407978312950 bend  14   50   12
        0.4568771889303 bend  10   48   12
       -0.4570882101069 bend  10   50   12
 115 k  0.9133647568357 bend  50   48   12      val=   4.46238
       -0.1928850348629 bend  14   48   12
       -0.1846046478531 bend  14   50   12
       -0.2223540282531 bend  10   48   12
       -0.2122262811414 bend  10   50   12
 116 k -0.0014991748187 bend  50   48   12      val=  -0.04036
        0.4581763190513 bend  14   48   12
       -0.4558467488842 bend  14   50   12
       -0.5398678035646 bend  10   48   12
        0.5392760975062 bend  10   50   12
 117 k  1.0000000000000 stre  13   51           val=   2.10541
 118 k  1.0000000000000 stre  13   53           val=   2.10312
 119 k  0.0089495738797 bend  53   51   13      val=   0.28790
       -0.5069394068418 bend  67   51   13
       -0.4973231160567 bend  67   53   13
        0.5001673458547 bend  11   51   13
        0.4954136527132 bend  11   53   13
 120 k  0.0168286784466 bend  53   51   13      val=   0.12082
       -0.5090945626001 bend  67   51   13
        0.5091019335150 bend  67   53   13
       -0.4933037498277 bend  11   51   13
        0.4878587435006 bend  11   53   13
 121 k -0.8935674409001 bend  53   51   13      val=   1.56661
        0.2102912768209 bend  67   51   13
        0.2283382760442 bend  67   53   13
        0.2219746098671 bend  11   51   13
        0.2364396576798 bend  11   53   13
 122 k -0.0009987507771 bend  53   51   13      val=   0.95756
        0.4876306601778 bend  67   51   13
       -0.4936115781280 bend  67   53   13
       -0.5050173115530 bend  11   51   13
        0.5133424458597 bend  11   53   13
 123 k  1.0000000000000 stre  14   52           val=   2.10539
 124 k  1.0000000000000 stre  14   54           val=   2.10309
 125 k  0.0089453000317 bend  54   52   14      val=   0.28758
       -0.5069408383172 bend  68   52   14
       -0.4973210274578 bend  68   54   14
        0.5001743899462 bend  12   52   14
        0.4954072499912 bend  12   54   14
 126 k  0.0168512730386 bend  54   52   14      val=   0.12135
       -0.5090984668580 bend  68   52   14
        0.5090961998241 bend  68   54   14
       -0.4933044629095 bend  12   52   14
        0.4878591516391 bend  12   54   14
 127 k -0.8935681653644 bend  54   52   14      val=   1.56649
        0.2102822096988 bend  68   52   14
        0.2283492711426 bend  68   54   14
        0.2219590917154 bend  12   52   14
        0.2364489333979 bend  12   54   14
 128 k -0.0009966564336 bend  54   52   14      val=   0.95736
        0.4876260720333 bend  68   52   14
       -0.4936176295442 bend  68   54   14
       -0.5050133256129 bend  12   52   14
        0.5133449106652 bend  12   54   14
 129 f  1.0000000000000 stre   1   63           val=   3.88559
 130 k  1.0000000000000 stre  63    7           val=   2.81183
 131 k  1.0000000000000 stre   7    5           val=   2.89278
 132 k  1.0000000000000 stre   5    3           val=   2.89401
 133 k  1.0000000000000 stre   3   61           val=   2.81049
 134 f  1.0000000000000 stre  61    1           val=   4.00441
 135 k -0.2886751345948 bend   1    7   63      val=  -6.96002
       -0.2886751345948 bend  63    5    7
        0.5773502691896 bend   7    3    5
       -0.2886751345948 bend   5   61    3
       -0.2886751345948 bend   3    1   61
        0.5773502691896 bend  61   63    1
 136 k  0.5000000000000 bend   1    7   63      val=   0.50726
       -0.5000000000000 bend  63    5    7
        0.5000000000000 bend   5   61    3
       -0.5000000000000 bend   3    1   61
 137 k -0.4082482904639 bend   1    7   63      val=  -7.03237
        0.4082482904639 bend  63    5    7
       -0.4082482904639 bend   7    3    5
        0.4082482904639 bend   5   61    3
       -0.4082482904639 bend   3    1   61
        0.4082482904639 bend  61   63    1
 138 k -0.2886751345948 tors  63    7    5    3 val=  -0.23362
       -0.2886751345948 tors   7    5    3   61
        0.5773502691896 tors   5    3   61    1
       -0.2886751345948 tors   3   61    1   63
       -0.2886751345948 tors  61    1   63    7
        0.5773502691896 tors   1   63    7    5
 139 k  0.5000000000000 tors  63    7    5    3 val=  17.21492
       -0.5000000000000 tors   7    5    3   61
        0.5000000000000 tors   3   61    1   63
       -0.5000000000000 tors  61    1   63    7
 140 k -0.4082482904639 tors  63    7    5    3 val= -50.36486
        0.4082482904639 tors   7    5    3   61
       -0.4082482904639 tors   5    3   61    1
        0.4082482904639 tors   3   61    1   63
       -0.4082482904639 tors  61    1   63    7
        0.4082482904639 tors   1   63    7    5
 141 f  1.0000000000000 stre   1   65           val=   3.94692
 142 k  1.0000000000000 stre  65    9           val=   2.81061
 143 k  1.0000000000000 stre   9   11           val=   2.89176
 144 k  1.0000000000000 stre  11   13           val=   2.89265
 145 k  1.0000000000000 stre  13   67           val=   2.81390
 146 f  1.0000000000000 stre  67    1           val=   3.95400
 147 k -0.2886751345948 bend   1    9   65      val=  -6.89663
       -0.2886751345948 bend  65   11    9
        0.5773502691896 bend   9   13   11
       -0.2886751345948 bend  11   67   13
       -0.2886751345948 bend  13    1   67
        0.5773502691896 bend  67   65    1
 148 k  0.5000000000000 bend   1    9   65      val=   0.21534
       -0.5000000000000 bend  65   11    9
        0.5000000000000 bend  11   67   13
       -0.5000000000000 bend  13    1   67
 149 k -0.4082482904639 bend   1    9   65      val=  -6.86771
        0.4082482904639 bend  65   11    9
       -0.4082482904639 bend   9   13   11
        0.4082482904639 bend  11   67   13
       -0.4082482904639 bend  13    1   67
        0.4082482904639 bend  67   65    1
 150 k -0.2886751345948 tors  65    9   11   13 val=  -0.14718
       -0.2886751345948 tors   9   11   13   67
        0.5773502691896 tors  11   13   67    1
       -0.2886751345948 tors  13   67    1   65
       -0.2886751345948 tors  67    1   65    9
        0.5773502691896 tors   1   65    9   11
 151 k  0.5000000000000 tors  65    9   11   13 val=  14.49903
       -0.5000000000000 tors   9   11   13   67
        0.5000000000000 tors  13   67    1   65
       -0.5000000000000 tors  67    1   65    9
 152 k -0.4082482904639 tors  65    9   11   13 val= -52.70979
        0.4082482904639 tors   9   11   13   67
       -0.4082482904639 tors  11   13   67    1
        0.4082482904639 tors  13   67    1   65
       -0.4082482904639 tors  67    1   65    9
        0.4082482904639 tors   1   65    9   11
 153 f -0.4482216845958 bend  65   61    1      val=   0.51142
        0.4521241545854 bend  67   63    1
       -0.0154987007858 bend  67   61    1
       -0.0028111495424 bend  59   63    1
       -0.3524146876869 bend  59   61    1
       -0.3983070038358 bend  59   65    1
        0.3823837391523 bend  55   63    1
        0.0379352620546 bend  55   65    1
        0.4048851300472 bend  55   67    1
 154 f -0.3353966615268 bend  65   61    1      val=  -1.18712
       -0.3316593093711 bend  67   63    1
       -0.6271730062630 bend  67   61    1
        0.2507516902055 bend  59   63    1
        0.3087772092065 bend  59   61    1
        0.1240459328041 bend  59   65    1
        0.0276941542613 bend  55   63    1
        0.3373439352370 bend  55   65    1
        0.3098227506596 bend  55   67    1
 155 f  0.1043879079425 bend  65   61    1      val=  -1.04667
       -0.1679101205309 bend  67   63    1
       -0.0402723660429 bend  67   61    1
        0.5421195248632 bend  59   63    1
        0.2630653541918 bend  59   61    1
       -0.3997705825304 bend  59   65    1
        0.3981736174530 bend  55   63    1
       -0.4920630426045 bend  55   65    1
       -0.1889596428567 bend  55   67    1
 156 f -0.2582267544728 bend  65   61    1      val=   2.00794
       -0.2793571618484 bend  67   63    1
        0.4629607319047 bend  67   61    1
        0.4702124438122 bend  59   63    1
       -0.2327493879460 bend  59   61    1
       -0.2099882293141 bend  59   65    1
       -0.2045806523953 bend  55   63    1
        0.4835788697387 bend  55   65    1
       -0.2141892554844 bend  55   67    1
 157 f  0.3569914436344 bend  65   61    1      val=   4.12157
       -0.3403357703897 bend  67   63    1
       -0.0114981253842 bend  67   61    1
        0.2494889165237 bend  59   63    1
       -0.5516155519267 bend  59   61    1
        0.1468792329280 bend  59   65    1
       -0.0941976472392 bend  55   63    1
       -0.2346988457223 bend  55   65    1
        0.5518530375814 bend  55   67    1
 158 f  0.3822501886532 bend  65   61    1      val=   1.24389
        0.3586711977265 bend  67   63    1
       -0.2386424745239 bend  67   61    1
        0.1635817112651 bend  59   63    1
        0.1391559250234 bend  59   61    1
       -0.5182480716117 bend  59   65    1
       -0.5586743390093 bend  55   63    1
        0.1481778815254 bend  55   65    1
        0.1396832898004 bend  55   67    1
 159 f  1.0000000000000 stre   2   64           val=   3.88559
 160 k  1.0000000000000 stre  64    8           val=   2.81180
 161 k  1.0000000000000 stre   8    6           val=   2.89274
 162 k  1.0000000000000 stre   6    4           val=   2.89398
 163 k  1.0000000000000 stre   4   62           val=   2.81046
 164 f  1.0000000000000 stre  62    2           val=   4.00442
 165 k -0.2886751345948 bend   2    8   64      val=  -6.95931
       -0.2886751345948 bend  64    6    8
        0.5773502691896 bend   8    4    6
       -0.2886751345948 bend   6   62    4
       -0.2886751345948 bend   4    2   62
        0.5773502691896 bend  62   64    2
 166 k  0.5000000000000 bend   2    8   64      val=   0.50714
       -0.5000000000000 bend  64    6    8
        0.5000000000000 bend   6   62    4
       -0.5000000000000 bend   4    2   62
 167 k -0.4082482904639 bend   2    8   64      val=  -7.03160
        0.4082482904639 bend  64    6    8
       -0.4082482904639 bend   8    4    6
        0.4082482904639 bend   6   62    4
       -0.4082482904639 bend   4    2   62
        0.4082482904639 bend  62   64    2
 168 k -0.2886751345948 tors  64    8    6    4 val=   0.23417
       -0.2886751345948 tors   8    6    4   62
        0.5773502691896 tors   6    4   62    2
       -0.2886751345948 tors   4   62    2   64
       -0.2886751345948 tors  62    2   64    8
        0.5773502691896 tors   2   64    8    6
 169 k  0.5000000000000 tors  64    8    6    4 val= -17.21441
       -0.5000000000000 tors   8    6    4   62
        0.5000000000000 tors   4   62    2   64
       -0.5000000000000 tors  62    2   64    8
 170 k -0.4082482904639 tors  64    8    6    4 val=  50.36421
        0.4082482904639 tors   8    6    4   62
       -0.4082482904639 tors   6    4   62    2
        0.4082482904639 tors   4   62    2   64
       -0.4082482904639 tors  62    2   64    8
        0.4082482904639 tors   2   64    8    6
 171 f  1.0000000000000 stre   2   66           val=   3.94692
 172 k  1.0000000000000 stre  66   10           val=   2.81058
 173 k  1.0000000000000 stre  10   12           val=   2.89173
 174 k  1.0000000000000 stre  12   14           val=   2.89262
 175 k  1.0000000000000 stre  14   68           val=   2.81387
 176 f  1.0000000000000 stre  68    2           val=   3.95400
 177 k -0.2886751345948 bend   2   10   66      val=  -6.89574
       -0.2886751345948 bend  66   12   10
        0.5773502691896 bend  10   14   12
       -0.2886751345948 bend  12   68   14
       -0.2886751345948 bend  14    2   68
        0.5773502691896 bend  68   66    2
 178 k  0.5000000000000 bend   2   10   66      val=   0.21519
       -0.5000000000000 bend  66   12   10
        0.5000000000000 bend  12   68   14
       -0.5000000000000 bend  14    2   68
 179 k -0.4082482904639 bend   2   10   66      val=  -6.86684
        0.4082482904639 bend  66   12   10
       -0.4082482904639 bend  10   14   12
        0.4082482904639 bend  12   68   14
       -0.4082482904639 bend  14    2   68
        0.4082482904639 bend  68   66    2
 180 k -0.2886751345948 tors  66   10   12   14 val=   0.14730
       -0.2886751345948 tors  10   12   14   68
        0.5773502691896 tors  12   14   68    2
       -0.2886751345948 tors  14   68    2   66
       -0.2886751345948 tors  68    2   66   10
        0.5773502691896 tors   2   66   10   12
 181 k  0.5000000000000 tors  66   10   12   14 val= -14.49836
       -0.5000000000000 tors  10   12   14   68
        0.5000000000000 tors  14   68    2   66
       -0.5000000000000 tors  68    2   66   10
 182 k -0.4082482904639 tors  66   10   12   14 val=  52.70906
        0.4082482904639 tors  10   12   14   68
       -0.4082482904639 tors  12   14   68    2
        0.4082482904639 tors  14   68    2   66
       -0.4082482904639 tors  68    2   66   10
        0.4082482904639 tors   2   66   10   12
 183 f  1.0000000000000 stre   2   60           val=   4.05164
 184 f  1.0000000000000 stre  55    1           val=   4.09461
 185 f  1.0000000000000 stre   1   59           val=   4.05165
 186 f  1.0000000000000 stre  56    2           val=   4.09462
 187 f -0.2886751345948 bend   2   57   60      val= -21.03247
       -0.2886751345948 bend  57    1   55
        0.5773502691896 bend  55   59    1
       -0.2886751345948 bend   1   58   59
       -0.2886751345948 bend  58    2   56
        0.5773502691896 bend  56   60    2
 187 f -0.2886751345948 out    2   57   60  12  12   val= -21.03247
       -0.2886751345948 out   57    1   55  12  12
        0.5773502691896 out   55   59    1  12  12
       -0.2886751345948 out    1   58   59  12  32
       -0.2886751345948 out   58    2   56  32  21
        0.5773502691896 out   56   60    2  12  43
 188 f  0.5000000000000 bend   2   57   60      val=   5.62497
       -0.5000000000000 bend  57    1   55
        0.5000000000000 bend   1   58   59
       -0.5000000000000 bend  58    2   56
 189 f -0.4082482904639 bend   2   57   60      val=   0.00020
        0.4082482904639 bend  57    1   55
       -0.4082482904639 bend  55   59    1
        0.4082482904639 bend   1   58   59
       -0.4082482904639 bend  58    2   56
        0.4082482904639 bend  56   60    2
 190 f -0.2886751345948 tors  57   55    1   59 val=  -0.00008
       -0.2886751345948 tors  55    1   59   58
        0.5773502691896 tors   1   59   56    2
       -0.2886751345948 tors  58   56    2   60
       -0.2886751345948 tors  56    2   60   57
        0.5773502691896 tors   2   60   55    1
 191 f  0.5000000000000 tors  57   55    1   59 val=   0.00009
       -0.5000000000000 tors  55    1   59   58
        0.5000000000000 tors  58   56    2   60
       -0.5000000000000 tors  56    2   60   57
 192 f -0.4082482904639 tors  57   55    1   59 val=   4.56261
        0.4082482904639 tors  55    1   59   58
       -0.4082482904639 tors   1   59   56    2
        0.4082482904639 tors  58   56    2   60
       -0.4082482904639 tors  56    2   60   57
        0.4082482904639 tors   2   60   55    1
 193 f -0.4482197370319 bend  66   62    2      val=   0.51145
        0.4521238949829 bend  68   64    2
       -0.0154972373207 bend  68   62    2
       -0.0028113105223 bend  60   64    2
       -0.3524147859869 bend  60   62    2
       -0.3983092301171 bend  60   66    2
        0.3823844852294 bend  56   64    2
        0.0379365041974 bend  56   66    2
        0.4048845341767 bend  56   68    2
 194 f -0.3353983494195 bend  66   62    2      val=  -1.18724
       -0.3316623793174 bend  68   64    2
       -0.6271718381785 bend  68   62    2
        0.2507589788774 bend  60   64    2
        0.3087785318114 bend  60   62    2
        0.1240391570668 bend  60   66    2
        0.0276969775968 bend  56   64    2
        0.3373390371934 bend  56   66    2
        0.3098205778903 bend  56   68    2
 195 f  0.1043913101384 bend  66   62    2      val=  -1.04656
       -0.1679068624904 bend  68   64    2
       -0.0402627029496 bend  68   62    2
        0.5421213790985 bend  60   64    2
        0.2630612702883 bend  60   62    2
       -0.3997753384732 bend  60   66    2
        0.3981682149407 bend  56   64    2
       -0.4920631450589 bend  56   66    2
       -0.1889641386097 bend  56   68    2
 196 f -0.2582255188562 bend  66   62    2      val=   2.00796
       -0.2793514296204 bend  68   64    2
        0.4629622510342 bend  68   62    2
        0.4702070251842 bend  60   64    2
       -0.2327484655637 bend  60   62    2
       -0.2099889644187 bend  60   66    2
       -0.2045871759648 bend  56   64    2
        0.4835830374800 bend  56   66    2
       -0.2141914742879 bend  56   68    2
 197 f  0.3569907569408 bend  66   62    2      val=   4.12154
       -0.3403366128333 bend  68   64    2
       -0.0114961565088 bend  68   62    2
        0.2494912440834 bend  60   64    2
       -0.5516166922808 bend  60   62    2
        0.1468767911561 bend  60   66    2
       -0.0941997464206 bend  56   64    2
       -0.2346961874477 bend  56   66    2
        0.5518522332328 bend  56   68    2
 198 f  0.3822517134629 bend  66   62    2      val=   1.24397
        0.3586741899628 bend  68   64    2
       -0.2386444959442 bend  68   62    2
        0.1635762145490 bend  60   64    2
        0.1391576214543 bend  60   62    2
       -0.5182445192123 bend  60   66    2
       -0.5586746717462 bend  56   64    2
        0.1481783844468 bend  56   66    2
        0.1396840428544 bend  56   68    2
       198 non zero eigenvalues  of BmBt
           1           6.110115677    1    0
         1
           2           6.042297878    2    0
         2
           3           5.597098915    3    0
         3
           4           5.595124188    4    0
         4
           5           5.298953382    5    0
         5
           6           4.899196424    6    0
         6
           7           4.460479087    7    0
         7
           8           4.459716918    8    0
         8
           9           4.437833509    9    0
         9
          10           4.409257064   10    0
        10
          11           4.373939260   11    0
        11
          12           4.373866365   12    0
        12
          13           4.298841200   13    0
        13
          14           4.285866584   14    0
        14
          15           4.115330328   15    0
        15
          16           4.114482131   16    0
        16
          17           4.059921189   17    0
        17
          18           4.055679885   18    0
        18
          19           4.006438847   19    0
        19
          20           4.006288589   20    0
        20
          21           3.784111848   21    0
        21
          22           3.743243858   22    0
        22
          23           3.632158686   23    0
        23
          24           3.631515269   24    0
        24
          25           3.544423190   25    0
        25
          26           3.535708089   26    0
        26
          27           3.498634925   27    0
        27
          28           3.485756892   28    0
        28
          29           3.385765813   29    0
        29
          30           3.270188337   30    0
        30
          31           3.179861514   31    0
        31
          32           3.139770252   32    0
        32
          33           3.080085421   33    0
        33
          34           3.033492891   34    0
        34
          35           3.024804832   35    0
        35
          36           2.997682015   36    0
        36
          37           2.973609086   37    0
        37
          38           2.972722282   38    0
        38
          39           2.940829326   39    0
        39
          40           2.918904916   40    0
        40
          41           2.862133134   41    0
        41
          42           2.747221176   42    0
        42
          43           2.699351704   43    0
        43
          44           2.685928655   44    0
        44
          45           2.630216614   45    0
        45
          46           2.583671635   46    0
        46
          47           2.580863482   47    0
        47
          48           2.547654726   48    0
        48
          49           2.413425990   49    0
        49
          50           2.411205389   50    0
        50
          51           2.339846904   51    0
        51
          52           2.286432099   52    0
        52
          53           2.282302710   53    0
        53
          54           2.242704536   54    0
        54
          55           2.213592221   55    0
        55
          56           2.088248528   56    0
        56
          57           2.035693657   57    0
        57
          58           2.024040925   58    0
        58
          59           1.999946562   59    0
        59
          60           1.950525377   60    0
        60
          61           1.861778563   61    0
        61
          62           1.829067472   62    0
        62
          63           1.813537106   63    0
        63
          64           1.724961425   64    0
        64
          65           1.723585939   65    0
        65
          66           1.710314693   66    0
        66
          67           1.704370111   67    0
        67
          68           1.694026728   68    0
        68
          69           1.686032395   69    0
        69
          70           1.675421263   70    0
        70
          71           1.356123042   71    0
        71
          72           1.313782911   72    0
        72
          73           1.248390135   73    0
        73
          74           1.180553432   74    0
        74
          75           1.097467626   75    0
        75
          76           1.013838557   76    0
        76
          77           0.839184657   77    0
        77
          78           0.838558989   78    0
        78
          79           0.833858647   79    0
        79
          80           0.828780425   80    0
        80
          81           0.825669289   81    0
        81
          82           0.807878369   82    0
        82
          83           0.806981101   83    0
        83
          84           0.805904764   84    0
        84
          85           0.805493315   85    0
        85
          86           0.780209377   86    0
        86
          87           0.779588525   87    0
        87
          88           0.775663579   88    0
        88
          89           0.774451662   89    0
        89
          90           0.772072373   90    0
        90
          91           0.768819693   91    0
        91
          92           0.766503564   92    0
        92
          93           0.764544281   93    0
        93
          94           0.763814085   94    0
        94
          95           0.758042631   95    0
        95
          96           0.757011264   96    0
        96
          97           0.755036294   97    0
        97
          98           0.697624023   98    0
        98
          99           0.653935929   99    0
        99
         100           0.642466105  100    0
       100
         101           0.641975363  101    0
       101
         102           0.620318843  102    0
       102
         103           0.575948985  103    0
       103
         104           0.573906627  104    0
       104
         105           0.570912011  105    0
       105
         106           0.563564048  106    0
       106
         107           0.455323285  107    0
       107
         108           0.452023704  108    0
       108
         109           0.446318829  109    0
       109
         110           0.444539169  110    0
       110
         111           0.438876138  111    0
       111
         112           0.437407945  112    0
       112
         113           0.419151423  113    0
       113
         114           0.418202685  114    0
       114
         115           0.405611272  115    0
       115
         116           0.405483112  116    0
       116
         117           0.404078465  117    0
       117
         118           0.403323713  118    0
       118
         119           0.394017549  119    0
       119
         120           0.392984114  120    0
       120
         121           0.387766489  121    0
       121
         122           0.386618078  122    0
       122
         123           0.383807232  123    0
       123
         124           0.380844493  124    0
       124
         125           0.369071796  125    0
       125
         126           0.356750719  126    0
       126
         127           0.353930951  127    0
       127
         128           0.353122091  128    0
       128
         129           0.351971126  129    0
       129
         130           0.350124949  130    0
       130
         131           0.330419593  131    0
       131
         132           0.327801074  132    0
       132
         133           0.317372304  133    0
       133
         134           0.313911594  134    0
       134
         135           0.313699768  135    0
       135
         136           0.300094440  136    0
       136
         137           0.299192375  137    0
       137
         138           0.285087891  138    0
       138
         139           0.273995128  139    0
       139
         140           0.273550259  140    0
       140
         141           0.272309766  141    0
       141
         142           0.271255342  142    0
       142
         143           0.270402607  143    0
       143
         144           0.265587554  144    0
       144
         145           0.265375351  145    0
       145
         146           0.264493912  146    0
       146
         147           0.258770582  147    0
       147
         148           0.258527297  148    0
       148
         149           0.258078668  149    0
       149
         150           0.254857487  150    0
       150
         151           0.241091057  151    0
       151
         152           0.240789860  152    0
       152
         153           0.236752386  153    0
       153
         154           0.235624966  154    0
       154
         155           0.229896855  155    0
       155
         156           0.216286003  156    0
       156
         157           0.205960485  157    0
       157
         158           0.191551534  158    0
       158
         159           0.183366255  159    0
       159
         160           0.182898980  160    0
       160
         161           0.127157778  161    0
       161
         162           0.125725885  162    0
       162
         163           0.122541314  163    0
       163
         164           0.104645760  164    0
       164
         165           0.103396493  165    0
       165
         166           0.084898378  166    0
       166
         167           0.084449061  167    0
       167
         168           0.082543173  168    0
       168
         169           0.079898586  169    0
       169
         170           0.078551525  170    0
       170
         171           0.076695387  171    0
       171
         172           0.070608363  172    0
       172
         173           0.067104304  173    0
       173
         174           0.063527762  174    0
       174
         175           0.060695051  175    0
       175
         176           0.060569278  176    0
       176
         177           0.060300639  177    0
       177
         178           0.059702754  178    0
       178
         179           0.055709423  179    0
       179
         180           0.053630213  180    0
       180
         181           0.050712384  181    0
       181
         182           0.050593731  182    0
       182
         183           0.048974148  183    0
       183
         184           0.048079514  184    0
       184
         185           0.038107252  185    0
       185
         186           0.037942357  186    0
       186
         187           0.019032301  187    0
       187
         188           0.016030995  188    0
       188
         189           0.013532659  189    0
       189
         190           0.011105580  190    0
       190
         191           0.009701442  191    0
       191
         192           0.008801764  192    0
       192
         193           0.007612097  193    0
       193
         194           0.006721472  194    0
       194
         195           0.004342463  195    0
       195
         196           0.004040062  196    0
       196
         197           0.002137494  197    0
       197
         198           0.001254059  198    0
       198

Output text

<comment class="example.output" id="restrictions">
       <module cmlx:templateRef="restrictions">
         <module cmlx:templateRef="internals">
            <list cmlx:templateRef="bond">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">55</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">57</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">1.1606968318</scalar>
            </list>
            <list cmlx:templateRef="bond">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">57</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">60</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">1.22066846121</scalar>
            </list>
            <list cmlx:templateRef="bond">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">56</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">58</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">1.1606968318</scalar>
            </list>
            <list cmlx:templateRef="bond">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">58</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">59</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">1.22065787767</scalar>
            </list>
            <list cmlx:templateRef="bond">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">1</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">2.05616485943</scalar>
            </list>
            <list cmlx:templateRef="bond">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">61</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">2.11904167057</scalar>
            </list>
            <list cmlx:templateRef="bond">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">1</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">65</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">2.08861928484</scalar>
            </list>
            <list cmlx:templateRef="bond">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">67</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">2.092365858</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">65</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">0.51142</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">67</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">0.51142</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">67</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">0.51142</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">59</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">0.51142</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">59</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">0.51142</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">59</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">65</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">0.51142</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">55</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">0.51142</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">55</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">65</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">0.51142</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">55</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">67</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">0.51142</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">65</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.18712</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">67</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.18712</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">67</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.18712</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">59</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.18712</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">59</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.18712</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">59</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">65</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.18712</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">55</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.18712</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">55</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">65</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.18712</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">55</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">67</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.18712</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">65</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.04667</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">67</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.04667</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">67</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.04667</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">59</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.04667</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">59</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.04667</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">59</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">65</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.04667</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">55</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.04667</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">55</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">65</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.04667</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">55</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">67</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.04667</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">65</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00794</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">67</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00794</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">67</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00794</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">59</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00794</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">59</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00794</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">59</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">65</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00794</scalar>
            </list>
            <list cmlx:templateRef="angle">
               <scalar dataType="xsd:integer" dictRef="t:atomIndex1">55</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
               <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
               <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00794</scalar>
            </list>
            <list cmlx:templateRef="angle">
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    </comment>

Template definition

<templateList>  <template id="internals" pattern=".*definitions\sof\sredundant\sinternals.*" endPattern="\s*\u0024.*" repeat="*" endOffset="1">    <templateList>      <template id="bondGroup" pattern=".*f.*stre.*" endPattern=".*val=.*" endPattern2="\s*\u0024.*" endPattern3="~" endOffset="0" repeat="*">        <record id="withVal">\s*\d+\s+f\s+-*\d+\.\d+\s+stre{I,t:atomIndex1}{I,t:atomIndex2}val={F,t:value}</record>        <record repeat="*" id="noVal">\s+-*\d+\.\d+\s+stre{I,t:atomIndex1}{I,t:atomIndex2}</record>        <transform process="addChild" xpath=".//cml:list[@cmlx:templateRef='noVal']/cml:list" elementName="cml:scalar" dictRef="t:value" value="$string(../../cml:list[@cmlx:templateRef='withVal']//cml:scalar[@dictRef='t:value'])" />        <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef = 'withVal' or @cmlx:templateRef='noVal']/cml:list" name="cmlx:templateRef" value="bond" />
                </template>      <template id="angleGroup" pattern=".*f.*bend.*" endPattern=".*val=.*" endPattern2="\s*\u0024.*" endPattern3="~" endOffset="0" repeat="*">        <record id="withVal">\s*\d+\s+f\s+-*\d+\.\d+\s+bend{I,t:atomIndex1}{I,t:atomIndex2}{I,t:atomIndex3}val={F,t:value}</record>        <record repeat="*" id="noVal">\s+-*\d+\.\d+\s+bend{I,t:atomIndex1}{I,t:atomIndex2}{I,t:atomIndex3}</record>        <transform process="addChild" xpath=".//cml:list[@cmlx:templateRef='noVal']/cml:list" elementName="cml:scalar" dictRef="t:value" value="$string(../../cml:list[@cmlx:templateRef='withVal']//cml:scalar[@dictRef='t:value'])" />        <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef = 'withVal' or @cmlx:templateRef='noVal']/cml:list" name="cmlx:templateRef" value="angle" />
                </template>      <template id="dihedralGroup" pattern=".*f.*tors.*" endPattern=".*val=.*" endPattern2="\s*\u0024.*" endPattern3="~" endOffset="0" repeat="*">        <record id="withVal">\s*\d+\s+f\s+-*\d+\.\d+\s+tors{I,t:atomIndex1}{I,t:atomIndex2}{I,t:atomIndex3}{I,t:atomIndex4}val={F,t:value}</record>        <record repeat="*" id="noVal">\s+-*\d+\.\d+\s+tors{I,t:atomIndex1}{I,t:atomIndex2}{I,t:atomIndex3}{I,t:atomIndex4}</record>        <transform process="addChild" xpath=".//cml:list[@cmlx:templateRef='noVal']/cml:list" elementName="cml:scalar" dictRef="t:value" value="$string(../../cml:list[@cmlx:templateRef='withVal']//cml:scalar[@dictRef='t:value'])" />        <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef = 'withVal' or @cmlx:templateRef='noVal']/cml:list" name="cmlx:templateRef" value="dihedral" />
                </template>      <template id="outofplaneGroup" pattern=".*f.*out.*" endPattern=".*val=.*" endPattern2="\s*\u0024.*" endPattern3="~" endOffset="0" repeat="*">        <record id="withVal">\s*\d+\s+f\s+-*\d+\.\d+\s+out{I,t:atomIndex1}{I,t:atomIndex2}{I,t:atomIndex3}{I,t:atomIndex4}{I,t:atomIndex5}val={F,t:value}</record>        <record repeat="*" id="noVal">\s+-*\d+\.\d+\s+out{I,t:atomIndex1}{I,t:atomIndex2}{I,t:atomIndex3}{I,t:atomIndex4}{I,t:atomIndex5}</record>        <transform process="addChild" xpath=".//cml:list[@cmlx:templateRef='noVal']/cml:list" elementName="cml:scalar" dictRef="t:value" value="$string(../../cml:list[@cmlx:templateRef='withVal']//cml:scalar[@dictRef='t:value'])" />        <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef = 'withVal' or @cmlx:templateRef='noVal']/cml:list" name="cmlx:templateRef" value="outofplane" />
                </template>
            </templateList>    <transform process="addAttribute" xpath=".//cml:scalar[@dictRef='t:value' and not(@dataType)]" name="dataType" value="xsd:double" />    <transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='bond' or @cmlx:templateRef='angle' or @cmlx:templateRef='dihedral' or @cmlx:templateRef='outofplane']" repeat="2" />    <transform process="operateScalar" xpath=".//cml:list[@cmlx:templateRef='bond']/cml:scalar[@dictRef='t:value']" args="operator=multiply operand=0.529177" />    <transform process="addUnits" xpath=".//cml:list[@cmlx:templateRef='bond']/cml:scalar[@dictRef='t:value']" value="nonsi:angstrom" />    <transform process="addUnits" xpath=".//cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='t:value']" value="nonsi:degree" />    <transform process="addUnits" xpath=".//cml:list[@cmlx:templateRef='dihedral']/cml:scalar[@dictRef='t:value']" value="nonsi:degree" />    <transform process="addUnits" xpath=".//cml:list[@cmlx:templateRef='outofplane']/cml:scalar[@dictRef='t:value']" value="nonsi:degree" />    <transform process="delete" xpath=".//cml:list[count(*)=0]" />    <transform process="delete" xpath=".//cml:module[count(*)=0]" />
        </template>
    </templateList>