SCONF/ 0000755 0000165 0001751 00000000000 13125431030 010365 5 ustar jens thch SCONF/C3/ 0000755 0000165 0001751 00000000000 13047221751 010644 5 ustar jens thch SCONF/C3/struc.xyz 0000644 0000165 0001751 00000002731 13047221751 012563 0 ustar jens thch 26 C 2.81317269 -0.36442592 0.60059481 C 1.54668669 -0.52783692 -0.23192519 C 0.27646469 -0.33017792 0.59442881 C -1.02296331 -0.29914392 -0.24675319 C -1.43518131 1.19512808 -0.20457919 O -0.87604231 1.93604208 -1.27657219 C -0.89592831 1.61314708 1.16330381 O 3.90960469 -0.49853592 -0.31809219 O -1.97008431 -1.14667592 0.39781081 O 1.55183969 0.41130308 -1.31245919 O 0.35353869 0.91963408 1.29671881 C -3.08026831 -1.49889792 -0.41609519 H 2.81395969 0.62288008 1.07390981 H 2.85585369 -1.14232392 1.37497381 H 1.52752269 -1.54921692 -0.64410219 H 0.19559469 -1.15575692 1.31507081 H -0.86184431 -0.62782992 -1.28157619 H -2.51923731 1.31699308 -0.27306019 H 0.05695769 1.67317508 -1.38055919 H -0.69672231 2.68520908 1.22785881 H 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k -0.6205163266909 bend 3 9 4 val= 15.38216 0.7841935273324 bend 5 9 4 60 k 0.7841935273324 bend 3 9 4 val= 109.72931 0.6205163266909 bend 5 9 4 61 k 1.0000000000000 stre 3 2 val= 2.88788 62 k 0.7468647906159 bend 11 2 3 val= 4.19878 -0.6649759277885 bend 4 2 3 63 k 0.6649759277885 bend 11 2 3 val= 111.83191 0.7468647906159 bend 4 2 3 64 k 1.0000000000000 stre 3 11 val= 2.71304 65 k 1.0000000000000 stre 11 7 val= 2.71222 66 k 1.0000000000000 stre 7 5 val= 2.88865 67 k 1.0000000000000 stre 5 4 val= 2.93033 68 k 1.0000000000000 stre 4 3 val= 2.92576 69 k -0.8090169943749 bend 3 7 11 val= -0.31400 0.3090169943749 bend 11 5 7 0.3090169943750 bend 7 4 5 -0.8090169943750 bend 5 3 4 1.0000000000000 bend 4 11 3 70 k 0.5877852522925 bend 3 7 11 val= -0.01612 -0.9510565162952 bend 11 5 7 0.9510565162952 bend 7 4 5 -0.5877852522925 bend 5 3 4 71 k -0.8090169943749 tors 7 5 4 3 val= 29.65075 0.3090169943749 tors 5 4 3 11 0.3090169943750 tors 4 3 11 7 -0.8090169943750 tors 3 11 7 5 1.0000000000000 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0000644 0000165 0001751 00000035662 13047221751 011715 0 ustar jens thch $coord 4.43087192807692 -0.06929814130769 1.64157502319231 c 2.41877673107692 -1.87714986430769 0.63262197119231 c 0.37986632207692 -0.57746813730769 -0.96975039580769 c -1.60320835192308 0.95867500269231 0.53706230719231 c -3.91226264992308 -0.79901772230769 0.60330287219231 c -3.58909304992308 -2.40268077230769 2.75227281219231 o -3.65555282292308 -2.20103567030769 -1.90570900180769 c 5.75083608407692 1.19551436069231 -0.33169197380769 o -2.34204586092308 3.20422316869231 -0.73319827580769 o 3.74997341807692 -3.67798692330769 -0.88399840980769 o -1.00148369192308 -2.55267021330769 -2.27025793280769 o -0.58510524692308 5.22681390369231 -0.49334291480769 c 3.57682538507692 1.39910021069231 2.81964721319231 h 5.74425416807692 -1.15657088730769 2.82792610219231 h 1.50231253807692 -2.83381230830769 2.23420065219231 h 1.28050217107692 0.62250408669231 -2.39511023880769 h -0.98203652192308 1.38898639769231 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4 0.5960036724732 bend 3 17 4 15 k -0.1899701380557 bend 9 17 4 val= 4.57699 0.8154115246516 bend 5 17 4 -0.5468229988876 bend 3 17 4 16 k 1.0000000000000 stre 5 18 val= 2.07136 17 k -0.7624432726852 bend 6 18 5 val= 4.35440 0.6144867837232 bend 7 18 5 0.2026974310804 bend 4 18 5 18 k -0.2021561227580 bend 6 18 5 val= 6.41152 -0.5237970024618 bend 7 18 5 0.8275080677815 bend 4 18 5 19 k 1.0000000000000 tors 19 6 5 4 val= 62.78356 1.0000000000000 tors 19 6 5 7 20 k 1.0000000000000 stre 6 19 val= 1.82529 21 k 1.0000000000000 bend 5 19 6 val= 109.32221 22 k 1.0000000000000 stre 7 20 val= 2.06978 23 k 1.0000000000000 stre 7 21 val= 2.07751 24 k 0.0484159318041 bend 21 20 7 val= 1.36679 0.4741275371299 bend 11 20 7 0.5233875775168 bend 11 21 7 -0.5330729822117 bend 5 20 7 -0.4634194810533 bend 5 21 7 25 k 0.0213242143481 bend 21 20 7 val= 0.19729 -0.5370942583797 bend 11 20 7 0.4706757485592 bend 11 21 7 -0.4667611870940 bend 5 20 7 0.5212229555946 bend 5 21 7 26 k -0.8829817151479 bend 21 20 7 val= 3.64829 0.2524164161663 bend 11 20 7 0.2550225369785 bend 11 21 7 0.1896976832607 bend 5 20 7 0.2358125063748 bend 5 21 7 27 k -0.0148824799844 bend 21 20 7 val= 2.63859 -0.4807363069385 bend 11 20 7 0.5100975665331 bend 11 21 7 0.5074270426637 bend 5 20 7 -0.5009884070228 bend 5 21 7 28 k 1.0000000000000 tors 22 8 1 2 val= -52.43403 29 k 1.0000000000000 stre 8 22 val= 1.83114 30 k 1.0000000000000 bend 1 22 8 val= 106.58414 31 k 1.0000000000000 tors 23 10 2 1 val= 75.26865 1.0000000000000 tors 23 10 2 3 32 k 1.0000000000000 stre 10 23 val= 1.83201 33 k 1.0000000000000 bend 2 23 10 val= 106.97779 34 k 1.0000000000000 tors 26 12 9 4 val= 59.34681 1.0000000000000 tors 25 12 9 4 1.0000000000000 tors 24 12 9 4 35 k 1.0000000000000 stre 12 26 val= 2.06304 36 k 1.0000000000000 stre 12 25 val= 2.07457 37 k 1.0000000000000 stre 12 24 val= 2.07889 38 k 0.3994503538179 bend 25 26 12 val= 0.33145 0.3782817767842 bend 24 26 12 0.4529122660089 bend 24 25 12 -0.4168010152596 bend 9 26 12 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val= 108.88928 0.8629999890931 bend 4 6 5 46 k 1.0000000000000 tors 8 1 2 3 val= -59.95855 47 k 1.0000000000000 stre 1 8 val= 2.68995 48 k 1.0000000000000 bend 2 8 1 val= 112.33769 49 k 1.0000000000000 stre 2 10 val= 2.70467 50 k -0.6783111855305 bend 1 10 2 val= 6.24283 0.7347747515969 bend 3 10 2 51 k 0.7347747515969 bend 1 10 2 val= 107.52296 0.6783111855305 bend 3 10 2 52 k 1.0000000000000 tors 12 9 4 3 val= 44.17497 1.0000000000000 tors 12 9 4 5 53 k 1.0000000000000 stre 9 12 val= 2.68984 54 k 1.0000000000000 bend 4 12 9 val= 114.02604 55 k 1.0000000000000 tors 1 2 3 4 val= 45.53290 1.0000000000000 tors 1 2 3 11 56 k 1.0000000000000 stre 2 1 val= 2.88701 57 k 1.0000000000000 bend 3 1 2 val= 113.72646 58 k 1.0000000000000 stre 4 9 val= 2.68364 59 k -0.6361822537376 bend 5 9 4 val= 13.11734 0.7715388130414 bend 3 9 4 60 k 0.7715388130414 bend 5 9 4 val= 109.67008 0.6361822537376 bend 3 9 4 61 k 1.0000000000000 stre 3 2 val= 2.90068 62 k -0.7010175283989 bend 11 2 3 val= 5.05586 0.7131440421665 bend 4 2 3 63 k 0.7131440421665 bend 11 2 3 val= 111.14670 0.7010175283989 bend 4 2 3 64 k 1.0000000000000 stre 3 11 val= 2.73877 65 k 1.0000000000000 stre 11 7 val= 2.70197 66 k 1.0000000000000 stre 7 5 val= 2.88560 67 k 1.0000000000000 stre 5 4 val= 2.90269 68 k 1.0000000000000 stre 4 3 val= 2.92623 69 k -0.8090169943749 bend 3 7 11 val= -0.64443 0.3090169943749 bend 11 5 7 0.3090169943750 bend 7 4 5 -0.8090169943750 bend 5 3 4 1.0000000000000 bend 4 11 3 70 k 0.5877852522925 bend 3 7 11 val= 0.02204 -0.9510565162952 bend 11 5 7 0.9510565162952 bend 7 4 5 -0.5877852522925 bend 5 3 4 71 k -0.8090169943749 tors 7 5 4 3 val= 28.04152 0.3090169943749 tors 5 4 3 11 0.3090169943750 tors 4 3 11 7 -0.8090169943750 tors 3 11 7 5 1.0000000000000 tors 11 7 5 4 72 k 0.5877852522925 tors 7 5 4 3 val= -4.30469 -0.9510565162952 tors 5 4 3 11 0.9510565162952 tors 4 3 11 7 -0.5877852522925 tors 3 11 7 5 72 non zero eigenvalues of BmBt 1 5.362490200 1 0 1 2 5.266438329 2 0 2 3 4.999964959 3 0 3 4 4.475581261 4 0 4 5 4.005914969 5 0 5 6 3.889209041 6 0 6 7 3.752478733 7 0 7 8 3.701617010 8 0 8 9 3.566399597 9 0 9 10 3.488807274 10 0 10 11 3.303217024 11 0 11 12 3.248099202 12 0 12 13 2.976975986 13 0 13 14 2.895438393 14 0 14 15 2.843059631 15 0 15 16 2.711942816 16 0 16 17 2.399032119 17 0 17 18 2.352165790 18 0 18 19 2.296731232 19 0 19 20 2.202503502 20 0 20 21 2.098538785 21 0 21 22 2.044519685 22 0 22 23 1.830451571 23 0 23 24 1.778313292 24 0 24 25 1.529356426 25 0 25 26 1.514915450 26 0 26 27 1.358851606 27 0 27 28 1.194898130 28 0 28 29 1.181695763 29 0 29 30 1.111797783 30 0 30 31 1.058837732 31 0 31 32 1.043021746 32 0 32 33 0.961635438 33 0 33 34 0.911577299 34 0 34 35 0.803967598 35 0 35 36 0.779941472 36 0 36 37 0.769549371 37 0 37 38 0.738725268 38 0 38 39 0.697727282 39 0 39 40 0.696021475 40 0 40 41 0.689278971 41 0 41 42 0.544601588 42 0 42 43 0.507173626 43 0 43 44 0.439222662 44 0 44 45 0.395187835 45 0 45 46 0.384091290 46 0 46 47 0.335239447 47 0 47 48 0.331401348 48 0 48 49 0.317216387 49 0 49 50 0.311304058 50 0 50 51 0.293535554 51 0 51 52 0.291835179 52 0 52 53 0.285559185 53 0 53 54 0.269460763 54 0 54 55 0.254339403 55 0 55 56 0.245761870 56 0 56 57 0.231613013 57 0 57 58 0.191452681 58 0 58 59 0.151231804 59 0 59 60 0.123092363 60 0 60 61 0.108447089 61 0 61 62 0.088092841 62 0 62 63 0.072454366 63 0 63 64 0.062576902 64 0 64 65 0.058296944 65 0 65 66 0.038583091 66 0 66 67 0.034034850 67 0 67 68 0.026969564 68 0 68 69 0.019735438 69 0 69 70 0.014034109 70 0 70 71 0.012316862 71 0 71 72 0.004185739 72 0 72 $user-defined bonds $end SCONF/C5/ 0000755 0000165 0001751 00000000000 13047221751 010646 5 ustar jens thch SCONF/C5/struc.xyz 0000644 0000165 0001751 00000002731 13047221751 012565 0 ustar jens thch 26 C 2.85829681 0.21547312 -0.49550750 C 1.48253581 0.74726112 -0.05606050 C 0.33109481 -0.13541388 -0.55853150 C -1.05441419 0.10782612 0.06201150 C -1.74129019 -1.23852088 -0.17804550 O -2.81719919 -1.52368288 0.70110350 C -0.60671319 -2.23640488 0.04807050 O 3.25048881 -0.90249488 0.29749050 O -1.81266719 1.14517312 -0.53852450 O 1.45898381 0.91656412 1.35579650 O 0.61167381 -1.52450188 -0.25791650 C -1.70909919 2.41701712 0.09679450 H 3.61745981 0.98420612 -0.32732050 H 2.84708281 -0.03394688 -1.56610450 H 1.33860081 1.74069912 -0.50109350 H 0.25794181 -0.01255388 -1.65135350 H -0.95078119 0.27622412 1.14184850 H -2.08544419 -1.26391888 -1.22244850 H -3.53768619 -0.91015088 0.50291750 H -0.67154119 -3.11932088 -0.59463950 H -0.59236319 -2.55407888 1.09721350 H 2.57760381 -1.59092888 0.15920550 H 2.03708181 0.22873312 1.72505750 H -2.00405519 2.35681412 1.15302450 H -0.69266219 2.82598112 0.03962250 H -2.39292819 3.08394612 -0.43261050 SCONF/C5/coord 0000644 0000165 0001751 00000035662 13047221751 011713 0 ustar jens thch $coord 5.40139776573077 0.40718514623077 -0.93637340115385 c 2.80158644773077 1.41211875123077 -0.10593898415385 c 0.62567846373077 -0.25589513676923 -1.05547149215385 c -1.99255390426923 0.20376181223077 0.11718474284615 c -3.29056133326923 -2.34046510576923 -0.33645720915385 c -5.32373453426923 -2.87934314876923 1.32489350584615 o -1.14652168826923 -4.22619243576923 0.09084007284615 c 6.14253318173077 -1.70546803976923 0.56217552984615 o -3.42544430526923 2.16406339923077 -1.01766374415385 o 2.75707962073077 1.73205503023077 2.56208388384615 o 1.15589589173077 -2.88089083376923 -0.48739151315385 o -3.22972916426923 4.56750006223077 0.18291508284615 c 6.83600781773077 1.85987987623077 -0.61854605615385 h 5.38020637873077 -0.06415030976923 -2.95950837715385 h 2.52958873673077 3.28944436023077 -0.94692941015385 h 0.48743933773077 -0.02372340176923 -3.12060562815385 h -1.79671593026923 0.52198789023077 2.15778078784615 h -3.94091809126923 -2.38846036576923 -2.31009270215385 h -6.68525754326923 -1.71993578176923 0.95037627084615 h -1.26902884426923 -5.89466174776923 -1.12370571815385 h -1.11940412026923 -4.82650924976923 2.07343286784615 h 4.87096490873077 -3.00641966176923 0.30085477084615 h 3.84952643673077 0.43224291323077 3.25988599284615 h -3.78711518326923 4.45373288823077 2.17890036484615 h -1.30894174726923 5.34032996223077 0.07487566784615 h -4.52197859826923 5.82781312723077 -0.81751530515385 h $redundant number_of_atoms 26 degrees_of_freedom 72 internal_coordinates 72 frozen_coordinates 0 # definitions of redundant internals 1 k 1.0000000000000 stre 1 13 val= 2.06626 2 k 1.0000000000000 stre 1 14 val= 2.07742 3 k 0.0039077014756 bend 14 13 1 val= 0.54539 0.4731880769378 bend 8 13 1 0.5335728894724 bend 8 14 1 -0.4933610715301 bend 2 13 1 -0.4979684713230 bend 2 14 1 4 k 0.0460571685832 bend 14 13 1 val= 1.79166 0.5383772110815 bend 8 13 1 -0.5003909127842 bend 8 14 1 0.4683026186381 bend 2 13 1 -0.4881908516041 bend 2 14 1 5 k 0.8981713130062 bend 14 13 1 val= 1.06915 -0.2486965742328 bend 8 13 1 -0.1907498447963 bend 8 14 1 -0.2254608005780 bend 2 13 1 -0.2102860684173 bend 2 14 1 6 k -0.0146212856286 bend 14 13 1 val= 2.00579 -0.4858769433339 bend 8 13 1 0.4698847776189 bend 8 14 1 0.5438438782430 bend 2 13 1 -0.4971437878549 bend 2 14 1 7 k 1.0000000000000 stre 2 15 val= 2.07499 8 k 0.7563151028255 bend 10 15 2 val= 1.31438 -0.6479747974884 bend 3 15 2 -0.0900895502149 bend 1 15 2 9 k -0.3191589542191 bend 10 15 2 val= 1.30502 -0.4856660640295 bend 3 15 2 0.8137972942889 bend 1 15 2 10 k 1.0000000000000 stre 3 16 val= 2.08274 11 k 0.2714602433846 bend 11 16 3 val= 5.06132 -0.7740389034253 bend 2 16 3 0.5719904826530 bend 4 16 3 12 k 0.8047163646380 bend 11 16 3 val= 6.24131 -0.1434725857534 bend 2 16 3 -0.5760617932315 bend 4 16 3 13 k 1.0000000000000 stre 4 17 val= 2.07452 14 k -0.7729665671178 bend 9 17 4 val= 6.00510 0.3300202143192 bend 5 17 4 0.5418573098694 bend 3 17 4 15 k -0.0954498012357 bend 9 17 4 val= 5.27733 0.7838516648875 bend 5 17 4 -0.6135681729826 bend 3 17 4 16 k 1.0000000000000 stre 5 18 val= 2.07858 17 k -0.7809331268582 bend 6 18 5 val= 5.65397 0.3714969506071 bend 7 18 5 0.5021289347021 bend 4 18 5 18 k -0.0601759722948 bend 6 18 5 val= 4.56044 0.7554151128536 bend 7 18 5 -0.6524774782556 bend 4 18 5 19 k 1.0000000000000 tors 19 6 5 4 val= 125.58563 1.0000000000000 tors 19 6 5 7 20 k 1.0000000000000 stre 6 19 val= 1.82708 21 k 1.0000000000000 bend 5 19 6 val= 108.09726 22 k 1.0000000000000 stre 7 20 val= 2.06735 23 k 1.0000000000000 stre 7 21 val= 2.07166 24 k 0.0492284819555 bend 21 20 7 val= 1.29417 0.4861573360330 bend 11 20 7 0.5106278628226 bend 11 21 7 -0.5279929872718 bend 5 20 7 -0.4708611178326 bend 5 21 7 25 k 0.0278964621245 bend 21 20 7 val= 0.45538 -0.5247472136136 bend 11 20 7 0.4786860020242 bend 11 21 7 -0.4778769919246 bend 5 20 7 0.5160963488156 bend 5 21 7 26 k -0.8836091154520 bend 21 20 7 val= 3.33182 0.2475202226370 bend 11 20 7 0.2602911733490 bend 11 21 7 0.1892494523867 bend 5 20 7 0.2332419780482 bend 5 21 7 27 k -0.0103824011732 bend 21 20 7 val= 1.81114 -0.4832558746714 bend 11 20 7 0.5127834872500 bend 11 21 7 0.4994230583217 bend 5 20 7 -0.5039699091829 bend 5 21 7 28 k 1.0000000000000 tors 22 8 1 2 val= 60.87056 29 k 1.0000000000000 stre 8 22 val= 1.83784 30 k 1.0000000000000 bend 1 22 8 val= 106.59895 31 k 1.0000000000000 tors 23 10 2 1 val= 30.75270 1.0000000000000 tors 23 10 2 3 32 k 1.0000000000000 stre 10 23 val= 1.83572 33 k 1.0000000000000 bend 2 23 10 val= 106.45252 34 k 1.0000000000000 tors 26 12 9 4 val= 63.67782 1.0000000000000 tors 25 12 9 4 1.0000000000000 tors 24 12 9 4 35 k 1.0000000000000 stre 12 26 val= 2.06377 36 k 1.0000000000000 stre 12 25 val= 2.07325 37 k 1.0000000000000 stre 12 24 val= 2.07547 38 k 0.3950861722914 bend 25 26 12 val= 0.38000 0.3885667071685 bend 24 26 12 0.4487117773534 bend 24 25 12 -0.4126082427147 bend 9 26 12 -0.4014907804855 bend 9 25 12 -0.4001751649438 bend 9 24 12 39 k 0.3942008574266 bend 25 26 12 val= 1.83437 0.3488567211884 bend 24 26 12 -0.6614048701781 bend 24 25 12 0.4270286065639 bend 9 26 12 -0.2132988955985 bend 9 25 12 -0.2399967085253 bend 9 24 12 40 k -0.6149762999354 bend 25 26 12 val= 0.44300 0.6500315139220 bend 24 26 12 -0.0235744380379 bend 24 25 12 0.0123604361753 bend 9 26 12 -0.3220541651352 bend 9 25 12 0.3079541550848 bend 9 24 12 41 k 0.2481615561743 bend 25 26 12 val= 2.07642 0.2032058205301 bend 24 26 12 -0.4270479804049 bend 24 25 12 -0.6941852681696 bend 9 26 12 0.3013119954064 bend 9 25 12 0.3769232731638 bend 9 24 12 42 k -0.3000067844962 bend 25 26 12 val= 0.61542 0.3289736873882 bend 24 26 12 -0.0232047134000 bend 24 25 12 -0.0451529561068 bend 9 26 12 0.6526095374781 bend 9 25 12 -0.6109793660067 bend 9 24 12 43 k 1.0000000000000 stre 5 6 val= 2.68035 44 k -0.6521100240461 bend 7 6 5 val= 10.92113 0.7581243410804 bend 4 6 5 45 k 0.7581243410804 bend 7 6 5 val= 112.18099 0.6521100240461 bend 4 6 5 46 k 1.0000000000000 tors 8 1 2 3 val= -76.76229 47 k 1.0000000000000 stre 1 8 val= 2.69411 48 k 1.0000000000000 bend 2 8 1 val= 110.98022 49 k 1.0000000000000 stre 2 10 val= 2.68751 50 k 0.7225400058939 bend 3 10 2 val= 3.72755 -0.6913291111207 bend 1 10 2 51 k 0.6913291111207 bend 3 10 2 val= 111.08701 0.7225400058939 bend 1 10 2 52 k 1.0000000000000 tors 12 9 4 3 val= 207.81706 1.0000000000000 tors 12 9 4 5 53 k 1.0000000000000 stre 9 12 val= 2.69373 54 k 1.0000000000000 bend 4 12 9 val= 115.15134 55 k 1.0000000000000 tors 1 2 3 4 val= 107.92698 1.0000000000000 tors 1 2 3 11 56 k 1.0000000000000 stre 2 1 val= 2.90836 57 k 1.0000000000000 bend 3 1 2 val= 112.22775 58 k 1.0000000000000 stre 4 9 val= 2.68027 59 k -0.6431539520778 bend 5 9 4 val= 12.56219 0.7657368960203 bend 3 9 4 60 k 0.7657368960203 bend 5 9 4 val= 112.23296 0.6431539520778 bend 3 9 4 61 k 1.0000000000000 stre 3 2 val= 2.90146 62 k -0.7035131698758 bend 11 2 3 val= 4.15521 0.7106822213981 bend 4 2 3 63 k 0.7106822213981 bend 11 2 3 val= 113.32271 0.7035131698758 bend 4 2 3 64 k 1.0000000000000 stre 3 11 val= 2.73760 65 k 1.0000000000000 stre 11 7 val= 2.72861 66 k 1.0000000000000 stre 7 5 val= 2.88712 67 k 1.0000000000000 stre 5 4 val= 2.89201 68 k 1.0000000000000 stre 4 3 val= 2.90543 69 k -0.8090169943749 bend 3 7 11 val= -1.03188 0.3090169943749 bend 11 5 7 0.3090169943750 bend 7 4 5 -0.8090169943750 bend 5 3 4 1.0000000000000 bend 4 11 3 70 k 0.5877852522925 bend 3 7 11 val= 0.71839 -0.9510565162952 bend 11 5 7 0.9510565162952 bend 7 4 5 -0.5877852522925 bend 5 3 4 71 k -0.8090169943749 tors 7 5 4 3 val= -20.23149 0.3090169943749 tors 5 4 3 11 0.3090169943750 tors 4 3 11 7 -0.8090169943750 tors 3 11 7 5 1.0000000000000 tors 11 7 5 4 72 k 0.5877852522925 tors 7 5 4 3 val= 23.48976 -0.9510565162952 tors 5 4 3 11 0.9510565162952 tors 4 3 11 7 -0.5877852522925 tors 3 11 7 5 72 non zero eigenvalues of BmBt 1 5.370808621 1 0 1 2 5.045626230 2 0 2 3 4.788530799 3 0 3 4 4.590797397 4 0 4 5 4.183353157 5 0 5 6 3.942569717 6 0 6 7 3.779261899 7 0 7 8 3.701697601 8 0 8 9 3.577275412 9 0 9 10 3.395939151 10 0 10 11 3.270101847 11 0 11 12 3.222229106 12 0 12 13 2.999722009 13 0 13 14 2.972047148 14 0 14 15 2.714169748 15 0 15 16 2.629737054 16 0 16 17 2.553141558 17 0 17 18 2.406558685 18 0 18 19 2.366808526 19 0 19 20 2.175605286 20 0 20 21 2.098598104 21 0 21 22 1.985602623 22 0 22 23 1.920021700 23 0 23 24 1.750583258 24 0 24 25 1.495746004 25 0 25 26 1.432548847 26 0 26 27 1.314374254 27 0 27 28 1.199446110 28 0 28 29 1.157457845 29 0 29 30 1.124481147 30 0 30 31 1.037422256 31 0 31 32 0.998204514 32 0 32 33 0.936698611 33 0 33 34 0.896757905 34 0 34 35 0.822957312 35 0 35 36 0.789283241 36 0 36 37 0.757295218 37 0 37 38 0.746522490 38 0 38 39 0.698911780 39 0 39 40 0.696759675 40 0 40 41 0.685929402 41 0 41 42 0.588387518 42 0 42 43 0.489486856 43 0 43 44 0.472333962 44 0 44 45 0.452029456 45 0 45 46 0.399728165 46 0 46 47 0.368774385 47 0 47 48 0.338433505 48 0 48 49 0.317442120 49 0 49 50 0.310788572 50 0 50 51 0.292980367 51 0 51 52 0.283033098 52 0 52 53 0.274157712 53 0 53 54 0.270744578 54 0 54 55 0.261263753 55 0 55 56 0.208060576 56 0 56 57 0.196761375 57 0 57 58 0.164614730 58 0 58 59 0.150331475 59 0 59 60 0.133287678 60 0 60 61 0.123465392 61 0 61 62 0.102589244 62 0 62 63 0.074783539 63 0 63 64 0.061050948 64 0 64 65 0.051540572 65 0 65 66 0.048584771 66 0 66 67 0.026966977 67 0 67 68 0.023127132 68 0 68 69 0.018959768 69 0 69 70 0.015418106 70 0 70 71 0.009632728 71 0 71 72 0.005385004 72 0 72 $user-defined bonds $end SCONF/C13/ 0000755 0000165 0001751 00000000000 13047221751 010725 5 ustar jens thch SCONF/C13/struc.xyz 0000644 0000165 0001751 00000002731 13047221751 012644 0 ustar jens thch 26 C 2.67685323 0.77210704 0.03217108 C 1.93735523 -0.53973696 0.32392508 C 0.61566623 -0.68712196 -0.44490192 C -0.56707377 0.16612904 0.04644808 C -1.77344977 -0.74942196 -0.19578492 O -2.85683877 -0.38452396 0.65392108 C -1.17673677 -2.12723296 0.11537508 O 1.99016923 1.92528304 0.49924108 O -0.57373077 1.39773304 -0.66423892 O 2.82827723 -1.58123296 -0.06410692 O 0.18292623 -2.06449696 -0.32882392 C -1.51337777 2.36486404 -0.17797892 H 2.88366223 0.83278304 -1.04648592 H 3.63756723 0.74021604 0.55204908 H 1.72521823 -0.59987796 1.40379108 H 0.79388523 -0.47760696 -1.50904192 H -0.49511877 0.36275004 1.12749808 H -2.06505377 -0.67668896 -1.25307392 H -3.63853377 -0.90218696 0.42063908 H -1.67018977 -2.95076496 -0.41107692 H -1.22766377 -2.31364496 1.19757608 H 1.18954523 2.03562904 -0.04106192 H 2.32591523 -2.40942696 -0.04917292 H -2.54275977 2.01702304 -0.30296592 H -1.33521877 2.58048604 0.88372408 H -1.35129477 3.26896204 -0.76764392 SCONF/C13/coord 0000644 0000165 0001751 00000035662 13047221751 011772 0 ustar jens thch $coord 5.05851912234615 1.45907073773077 0.06079452042308 c 3.66107053234615 -1.01995496426923 0.61212963642308 c 1.16344047734615 -1.29847222926923 -0.84074272757692 c -1.07161404065385 0.31393836173077 0.08777413842308 c -3.35133412165385 -1.41620215826923 -0.36997985757692 c -5.39864247265385 -0.72664492426923 1.23573165442308 o 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-2.52319761065385 4.87641153473077 1.66999635642308 h -2.55357684665385 6.17744252573077 -1.45063667257692 h $redundant number_of_atoms 26 degrees_of_freedom 72 internal_coordinates 72 frozen_coordinates 0 # definitions of redundant internals 1 k 1.0000000000000 stre 1 14 val= 2.06514 2 k 1.0000000000000 stre 1 13 val= 2.07866 3 k 0.0441140425586 bend 13 14 1 val= 0.43632 -0.4819190593611 bend 8 14 1 -0.5297279260004 bend 8 13 1 0.4900842380972 bend 2 14 1 0.4949886215437 bend 2 13 1 4 k 0.0362852301472 bend 13 14 1 val= 1.79922 0.5572754049903 bend 8 14 1 -0.5200844315122 bend 8 13 1 0.4505264688393 bend 2 14 1 -0.4633201809115 bend 2 13 1 5 k 0.9043042816085 bend 13 14 1 val= 3.04757 -0.2134002639900 bend 8 14 1 -0.1653265125946 bend 8 13 1 -0.2369532949416 bend 2 14 1 -0.2306824090455 bend 2 13 1 6 k -0.0127270708376 bend 13 14 1 val= 1.62591 -0.4622920872672 bend 8 14 1 0.4510588071297 bend 8 13 1 0.5590479925191 bend 2 14 1 -0.5197454591329 bend 2 13 1 7 k 1.0000000000000 stre 2 15 val= 2.08276 8 k 0.3955188921428 bend 10 15 2 val= 3.80713 0.4532835303587 bend 1 15 2 -0.7988108956841 bend 3 15 2 9 k 0.7348573945822 bend 10 15 2 val= 3.42630 -0.6779019891679 bend 1 15 2 -0.0208207278956 bend 3 15 2 10 k 1.0000000000000 stre 3 16 val= 2.07703 11 k 0.1153020821247 bend 11 16 3 val= 2.09427 -0.7437870531065 bend 2 16 3 0.6583967265174 bend 4 16 3 12 k 0.8440384790570 bend 11 16 3 val= 6.81822 -0.2761151872109 bend 2 16 3 -0.4597384574545 bend 4 16 3 13 k 1.0000000000000 stre 4 17 val= 2.08085 14 k -0.7777257961067 bend 9 17 4 val= 5.24677 0.5446637597460 bend 5 17 4 0.3138215653673 bend 3 17 4 15 k -0.1097768630191 bend 9 17 4 val= 6.23228 -0.6092467545973 bend 5 17 4 0.7853454223196 bend 3 17 4 16 k 1.0000000000000 stre 5 18 val= 2.07714 17 k -0.7743361174185 bend 6 18 5 val= 6.35712 0.5321874919392 bend 7 18 5 0.3423157178465 bend 4 18 5 18 k -0.0874993223343 bend 6 18 5 val= 3.44339 -0.6258324304808 bend 7 18 5 0.7750339589654 bend 4 18 5 19 k 1.0000000000000 tors 19 6 5 4 val= 50.35018 1.0000000000000 tors 19 6 5 7 20 k 1.0000000000000 stre 6 19 val= 1.82576 21 k 1.0000000000000 bend 5 19 6 val= 109.51720 22 k 1.0000000000000 stre 7 20 val= 2.06910 23 k 1.0000000000000 stre 7 21 val= 2.07741 24 k 0.0344238379435 bend 21 20 7 val= 1.15626 0.4715164096790 bend 11 20 7 0.5290891041514 bend 11 21 7 -0.5350666968048 bend 5 20 7 -0.4585363940009 bend 5 21 7 25 k 0.0234197560373 bend 21 20 7 val= 0.21064 -0.5455526503483 bend 11 20 7 0.4707127464184 bend 11 21 7 -0.4588510668350 bend 5 20 7 0.5193351803496 bend 5 21 7 26 k -0.8835777327803 bend 21 20 7 val= 3.66533 0.2456287506781 bend 11 20 7 0.2473436714805 bend 11 21 7 0.1940864543614 bend 5 20 7 0.2451702742732 bend 5 21 7 27 k -0.0172223879727 bend 21 20 7 val= 3.05875 -0.4748964939867 bend 11 20 7 0.5067540007670 bend 11 21 7 0.5133035869272 bend 5 20 7 -0.5038814540207 bend 5 21 7 28 k 1.0000000000000 tors 22 8 1 2 val= -68.71975 29 k 1.0000000000000 stre 8 22 val= 1.83712 30 k 1.0000000000000 bend 1 22 8 val= 107.90178 31 k 1.0000000000000 tors 23 10 2 1 val= 71.97843 1.0000000000000 tors 23 10 2 3 32 k 1.0000000000000 stre 10 23 val= 1.83069 33 k 1.0000000000000 bend 2 23 10 val= 107.24962 34 k 1.0000000000000 tors 26 12 9 4 val= 56.21465 1.0000000000000 tors 24 12 9 4 1.0000000000000 tors 25 12 9 4 35 k 1.0000000000000 stre 12 26 val= 2.06263 36 k 1.0000000000000 stre 12 24 val= 2.06685 37 k 1.0000000000000 stre 12 25 val= 2.07478 38 k -0.3984085991315 bend 24 26 12 val= 0.10936 -0.3801218794165 bend 25 26 12 -0.4429523536785 bend 25 24 12 0.4152400341264 bend 9 26 12 0.4046639425609 bend 9 24 12 0.4054552564061 bend 9 25 12 39 k 0.4248192767685 bend 24 26 12 val= 1.63618 0.3168703889643 bend 25 26 12 -0.6682366758930 bend 25 24 12 0.4161985618153 bend 9 26 12 -0.1926715564215 bend 9 24 12 -0.2494752736526 bend 9 25 12 40 k -0.5951763157223 bend 24 26 12 val= 0.40529 0.6732515089650 bend 25 26 12 -0.0530998118822 bend 25 24 12 0.0291316982339 bend 9 26 12 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tors 12 9 4 3 val= 130.52855 1.0000000000000 tors 12 9 4 5 53 k 1.0000000000000 stre 9 12 val= 2.70879 54 k 1.0000000000000 bend 4 12 9 val= 114.70210 55 k 1.0000000000000 tors 1 2 3 4 val= 46.38628 1.0000000000000 tors 1 2 3 11 56 k 1.0000000000000 stre 2 1 val= 2.89869 57 k 1.0000000000000 bend 3 1 2 val= 113.68187 58 k 1.0000000000000 stre 4 9 val= 2.68711 59 k 0.7801253379354 bend 5 9 4 val= 15.76069 -0.6256232549316 bend 3 9 4 60 k 0.6256232549316 bend 5 9 4 val= 111.95882 0.7801253379354 bend 3 9 4 61 k 1.0000000000000 stre 3 2 val= 2.90285 62 k -0.6885390138925 bend 11 2 3 val= 7.25288 0.7251993011221 bend 4 2 3 63 k 0.7251993011221 bend 11 2 3 val= 112.17871 0.6885390138925 bend 4 2 3 64 k 1.0000000000000 stre 3 11 val= 2.73710 65 k 1.0000000000000 stre 11 7 val= 2.70563 66 k 1.0000000000000 stre 7 5 val= 2.89767 67 k 1.0000000000000 stre 5 4 val= 2.89828 68 k 1.0000000000000 stre 4 3 val= 2.90817 69 k -0.8090169943749 bend 3 7 11 val= -0.89870 0.3090169943749 bend 11 5 7 0.3090169943750 bend 7 4 5 -0.8090169943750 bend 5 3 4 1.0000000000000 bend 4 11 3 70 k 0.5877852522925 bend 3 7 11 val= 0.19745 -0.9510565162952 bend 11 5 7 0.9510565162952 bend 7 4 5 -0.5877852522925 bend 5 3 4 71 k -0.8090169943749 tors 7 5 4 3 val= -26.68220 0.3090169943749 tors 5 4 3 11 0.3090169943750 tors 4 3 11 7 -0.8090169943750 tors 3 11 7 5 1.0000000000000 tors 11 7 5 4 72 k 0.5877852522925 tors 7 5 4 3 val= 11.67961 -0.9510565162952 tors 5 4 3 11 0.9510565162952 tors 4 3 11 7 -0.5877852522925 tors 3 11 7 5 72 non zero eigenvalues of BmBt 1 5.309687077 1 0 1 2 5.192876160 2 0 2 3 4.802608521 3 0 3 4 4.367510217 4 0 4 5 4.267547181 5 0 5 6 3.984286918 6 0 6 7 3.837249912 7 0 7 8 3.741847813 8 0 8 9 3.570946153 9 0 9 10 3.463191246 10 0 10 11 3.278451587 11 0 11 12 3.198941592 12 0 12 13 2.925143562 13 0 13 14 2.920973731 14 0 14 15 2.806405414 15 0 15 16 2.688542539 16 0 16 17 2.455408593 17 0 17 18 2.387240846 18 0 18 19 2.336425972 19 0 19 20 2.136872044 20 0 20 21 2.039247976 21 0 21 22 1.954538928 22 0 22 23 1.833673159 23 0 23 24 1.747269951 24 0 24 25 1.612810258 25 0 25 26 1.488450935 26 0 26 27 1.325663197 27 0 27 28 1.191532839 28 0 28 29 1.173533226 29 0 29 30 1.125373658 30 0 30 31 1.062171683 31 0 31 32 0.975865748 32 0 32 33 0.955316089 33 0 33 34 0.881360729 34 0 34 35 0.821238653 35 0 35 36 0.804822610 36 0 36 37 0.766469630 37 0 37 38 0.760230842 38 0 38 39 0.703864003 39 0 39 40 0.702304062 40 0 40 41 0.695769936 41 0 41 42 0.583715841 42 0 42 43 0.552027798 43 0 43 44 0.474646375 44 0 44 45 0.455668318 45 0 45 46 0.392375422 46 0 46 47 0.351958863 47 0 47 48 0.339180786 48 0 48 49 0.331976307 49 0 49 50 0.313758866 50 0 50 51 0.305991646 51 0 51 52 0.298392712 52 0 52 53 0.276293804 53 0 53 54 0.239394285 54 0 54 55 0.234375680 55 0 55 56 0.228493948 56 0 56 57 0.189976500 57 0 57 58 0.177410016 58 0 58 59 0.150143929 59 0 59 60 0.137459786 60 0 60 61 0.100036477 61 0 61 62 0.088060439 62 0 62 63 0.086766269 63 0 63 64 0.062446734 64 0 64 65 0.053512866 65 0 65 66 0.040555162 66 0 66 67 0.032274661 67 0 67 68 0.026286803 68 0 68 69 0.021144538 69 0 69 70 0.011796020 70 0 70 71 0.008967250 71 0 71 72 0.005870342 72 0 72 $user-defined bonds $end SCONF/C10/ 0000755 0000165 0001751 00000000000 13047221750 010721 5 ustar jens thch SCONF/C10/struc.xyz 0000644 0000165 0001751 00000002731 13047221750 012640 0 ustar jens thch 26 C 2.42854550 0.91705600 0.03451496 C 1.77222350 -0.45545100 0.15141796 C 0.45705450 -0.57005800 -0.62304304 C -0.70726050 0.25418200 -0.04256004 C -1.88443650 -0.73474200 -0.03766804 O -2.80055750 -0.40576800 1.00262896 C -1.16593850 -2.07430500 0.15869896 O 3.63688950 0.97647700 0.78078896 O -0.88204350 1.41312500 -0.83425404 O 2.72302550 -1.39260000 -0.35913804 O 0.03601550 -1.95743000 -0.60741204 C -1.71744550 2.41112500 -0.25150804 H 1.77296950 1.69347800 0.43752696 H 2.61064650 1.13784400 -1.02774204 H 1.58277750 -0.67036100 1.21599396 H 0.61915150 -0.29083300 -1.67003704 H -0.50985450 0.54139100 1.00399296 H -2.37450850 -0.69884800 -1.02037804 H -3.60230850 -0.93596400 0.90656296 H -1.72012350 -2.93909600 -0.21833604 H -0.95196950 -2.22546500 1.22765896 H 4.17283750 0.21542800 0.51349096 H 2.28318750 -2.25430100 -0.40942504 H -2.74864050 2.06002900 -0.13082004 H -1.33363050 2.72061500 0.73109396 H -1.69660650 3.26447200 -0.93204904 SCONF/C10/coord 0000644 0000165 0001751 00000035662 13047221750 011766 0 ustar jens thch $coord 4.58928555007692 1.73298455807692 0.06522381950000 c 3.34901680907692 -0.86067759192308 0.28613845750000 c 0.86370776807692 -1.07725341892308 -1.17738062250000 c -1.33652854892308 0.48033433207692 -0.08042681050000 c -3.56106863092308 -1.38846105392308 -0.07118227150000 c -5.29228629592308 -0.76679033592308 1.89469400750000 o -2.20330428692308 -3.91986807092308 0.29989755250000 c 6.87272461207692 1.84527396607692 1.47547719350000 o -1.66682052692308 2.67041904007692 -1.57651153950000 o 5.14577206007692 -2.63163241392308 -0.67867248550000 o 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internals 1 k 1.0000000000000 stre 1 13 val= 2.06580 2 k 1.0000000000000 stre 1 14 val= 2.07895 3 k 0.0017931317961 bend 14 13 1 val= 0.44579 0.4785432490340 bend 8 13 1 0.5280979999262 bend 8 14 1 -0.5092615793300 bend 2 13 1 -0.4824502977247 bend 2 14 1 4 k 0.0049940343797 bend 14 13 1 val= 0.70858 0.5444146924878 bend 8 13 1 -0.4950288284517 bend 8 14 1 0.4647826288613 bend 2 13 1 -0.4924543320294 bend 2 14 1 5 k 0.8997168084366 bend 14 13 1 val= 1.23463 -0.2296134247992 bend 8 13 1 -0.2046794489642 bend 8 14 1 -0.2048075128736 bend 2 13 1 -0.2322661094757 bend 2 14 1 6 k -0.0198334689039 bend 14 13 1 val= 2.46738 -0.4740170211461 bend 8 13 1 0.4833049568795 bend 8 14 1 0.5345884078111 bend 2 13 1 -0.5055156279134 bend 2 14 1 7 k 1.0000000000000 stre 2 15 val= 2.08333 8 k 0.3995640774100 bend 10 15 2 val= 3.58044 0.4518458802878 bend 1 15 2 -0.7976113392564 bend 3 15 2 9 k 0.7321298354465 bend 10 15 2 val= 2.70356 -0.6809009468011 bend 1 15 2 -0.0189685185090 bend 3 15 2 10 k 1.0000000000000 stre 3 16 val= 2.07047 11 k 0.1229238165493 bend 11 16 3 val= 1.57052 -0.7489331651516 bend 2 16 3 0.6511442616356 bend 4 16 3 12 k 0.8361256873421 bend 11 16 3 val= 4.72625 -0.2752777949398 bend 2 16 3 -0.4744638770020 bend 4 16 3 13 k 1.0000000000000 stre 4 17 val= 2.08447 14 k -0.7799878211428 bend 9 17 4 val= 4.59944 0.5402919749699 bend 5 17 4 0.3157587380454 bend 3 17 4 15 k -0.1073812673181 bend 9 17 4 val= 6.24677 -0.6126416274820 bend 5 17 4 0.7830322469128 bend 3 17 4 16 k 1.0000000000000 stre 5 18 val= 2.07627 17 k -0.7732150040176 bend 6 18 5 val= 5.96029 0.5425931124726 bend 7 18 5 0.3282244230088 bend 4 18 5 18 k -0.0992105868206 bend 6 18 5 val= 3.94222 -0.6147170825133 bend 7 18 5 0.7824833339625 bend 4 18 5 19 k 1.0000000000000 tors 19 6 5 4 val= 47.56931 1.0000000000000 tors 19 6 5 7 20 k 1.0000000000000 stre 6 19 val= 1.82546 21 k 1.0000000000000 bend 5 19 6 val= 109.53301 22 k 1.0000000000000 stre 7 20 val= 2.06762 23 k 1.0000000000000 stre 7 21 val= 2.07982 24 k 0.0369137253826 bend 21 20 7 val= 1.22052 0.4604702054804 bend 11 20 7 0.5383750784249 bend 11 21 7 -0.5413718422226 bend 5 20 7 -0.4513018614217 bend 5 21 7 25 k 0.0214511786145 bend 21 20 7 val= 0.00589 -0.5541545010995 bend 11 20 7 0.4595059011799 bend 11 21 7 -0.4518042636659 bend 5 20 7 0.5264787459731 bend 5 21 7 26 k -0.8814315023594 bend 21 20 7 val= 4.33037 0.2502391318907 bend 11 20 7 0.2483731888555 bend 11 21 7 0.1929259646735 bend 5 20 7 0.2480911419853 bend 5 21 7 27 k -0.0195668897296 bend 21 20 7 val= 3.68048 -0.4752196998318 bend 11 20 7 0.5077330455830 bend 11 21 7 0.5159873320903 bend 5 20 7 -0.4997475375262 bend 5 21 7 28 k 1.0000000000000 tors 22 8 1 2 val= 51.55817 29 k 1.0000000000000 stre 8 22 val= 1.83009 30 k 1.0000000000000 bend 1 22 8 val= 107.01868 31 k 1.0000000000000 tors 23 10 2 1 val= 69.23884 1.0000000000000 tors 23 10 2 3 32 k 1.0000000000000 stre 10 23 val= 1.83071 33 k 1.0000000000000 bend 2 23 10 val= 107.44089 34 k 1.0000000000000 tors 26 12 9 4 val= 56.09256 1.0000000000000 tors 24 12 9 4 1.0000000000000 tors 25 12 9 4 35 k 1.0000000000000 stre 12 26 val= 2.06298 36 k 1.0000000000000 stre 12 24 val= 2.07112 37 k 1.0000000000000 stre 12 25 val= 2.07750 38 k 0.4040495965356 bend 24 26 12 val= 0.20071 0.3811233198191 bend 25 26 12 0.4432257400458 bend 25 24 12 -0.4126765368258 bend 9 26 12 -0.4018069437985 bend 9 24 12 -0.4040905070143 bend 9 25 12 39 k 0.4094579363707 bend 24 26 12 val= 1.72134 0.3277936855601 bend 25 26 12 -0.6653109080448 bend 25 24 12 0.4258496567918 bend 9 26 12 -0.2022459257289 bend 9 24 12 -0.2449603009121 bend 9 25 12 40 k -0.5997397460924 bend 24 26 12 val= 0.49419 0.6650314569791 bend 25 26 12 -0.0362379983026 bend 25 24 12 0.0209137175707 bend 9 26 12 -0.3304934743109 bend 9 24 12 0.2950743728614 bend 9 25 12 41 k 0.2441723112638 bend 24 26 12 val= 2.16521 0.2041203394525 bend 25 26 12 -0.4253496637425 bend 25 24 12 -0.6950085306455 bend 9 26 12 0.3058274394931 bend 9 24 12 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11 56 k 1.0000000000000 stre 2 1 val= 2.88343 57 k 1.0000000000000 bend 3 1 2 val= 113.46532 58 k 1.0000000000000 stre 4 9 val= 2.67280 59 k 0.7744763629936 bend 5 9 4 val= 14.82277 -0.6326028478945 bend 3 9 4 60 k 0.6326028478945 bend 5 9 4 val= 111.87523 0.7744763629936 bend 3 9 4 61 k 1.0000000000000 stre 3 2 val= 2.89233 62 k 0.7132693758141 bend 11 2 3 val= -2.20119 -0.7008900038707 bend 4 2 3 63 k 0.7008900038707 bend 11 2 3 val= 111.60970 0.7132693758141 bend 4 2 3 64 k 1.0000000000000 stre 3 11 val= 2.73998 65 k 1.0000000000000 stre 11 7 val= 2.70256 66 k 1.0000000000000 stre 7 5 val= 2.89642 67 k 1.0000000000000 stre 5 4 val= 2.90535 68 k 1.0000000000000 stre 4 3 val= 2.91040 69 k -0.8090169943749 bend 3 7 11 val= -0.48861 0.3090169943749 bend 11 5 7 0.3090169943750 bend 7 4 5 -0.8090169943750 bend 5 3 4 1.0000000000000 bend 4 11 3 70 k 0.5877852522925 bend 3 7 11 val= 0.13781 -0.9510565162952 bend 11 5 7 0.9510565162952 bend 7 4 5 -0.5877852522925 bend 5 3 4 71 k -0.8090169943749 tors 7 5 4 3 val= -29.20914 0.3090169943749 tors 5 4 3 11 0.3090169943750 tors 4 3 11 7 -0.8090169943750 tors 3 11 7 5 1.0000000000000 tors 11 7 5 4 72 k 0.5877852522925 tors 7 5 4 3 val= 0.60742 -0.9510565162952 tors 5 4 3 11 0.9510565162952 tors 4 3 11 7 -0.5877852522925 tors 3 11 7 5 72 non zero eigenvalues of BmBt 1 5.183310557 1 0 1 2 5.084831031 2 0 2 3 4.677283560 3 0 3 4 4.333996024 4 0 4 5 4.240026202 5 0 5 6 4.012315002 6 0 6 7 3.765485002 7 0 7 8 3.645776821 8 0 8 9 3.515879568 9 0 9 10 3.349556478 10 0 10 11 3.294943040 11 0 11 12 3.228210642 12 0 12 13 3.045106258 13 0 13 14 2.953786748 14 0 14 15 2.841029648 15 0 15 16 2.697515795 16 0 16 17 2.461948786 17 0 17 18 2.373283271 18 0 18 19 2.322073803 19 0 19 20 2.170168208 20 0 20 21 2.020716339 21 0 21 22 1.941227596 22 0 22 23 1.837061476 23 0 23 24 1.791541856 24 0 24 25 1.614165495 25 0 25 26 1.492661444 26 0 26 27 1.315786440 27 0 27 28 1.167888943 28 0 28 29 1.161953098 29 0 29 30 1.137446758 30 0 30 31 1.060665897 31 0 31 32 1.003676965 32 0 32 33 0.964679306 33 0 33 34 0.914196758 34 0 34 35 0.809635411 35 0 35 36 0.790321480 36 0 36 37 0.773335033 37 0 37 38 0.769395504 38 0 38 39 0.699337558 39 0 39 40 0.697995985 40 0 40 41 0.678641569 41 0 41 42 0.578292739 42 0 42 43 0.543099805 43 0 43 44 0.471889600 44 0 44 45 0.458181003 45 0 45 46 0.402709245 46 0 46 47 0.339662017 47 0 47 48 0.334092680 48 0 48 49 0.321976178 49 0 49 50 0.312494878 50 0 50 51 0.307020676 51 0 51 52 0.288586564 52 0 52 53 0.277044514 53 0 53 54 0.243740547 54 0 54 55 0.237517973 55 0 55 56 0.228875163 56 0 56 57 0.211911298 57 0 57 58 0.186468687 58 0 58 59 0.154737527 59 0 59 60 0.135496589 60 0 60 61 0.100257250 61 0 61 62 0.088786777 62 0 62 63 0.070933293 63 0 63 64 0.061897680 64 0 64 65 0.058446276 65 0 65 66 0.046102608 66 0 66 67 0.036210946 67 0 67 68 0.026769574 68 0 68 69 0.021168889 69 0 69 70 0.010918677 70 0 70 71 0.010436172 71 0 71 72 0.005449099 72 0 72 $user-defined bonds $end SCONF/.res 0000755 0000165 0001751 00000001345 13047221750 011176 0 ustar jens thch w=$1 #(DLPNO-CCSD(T) TightPNO CBS(aug-cc-pVTZ/aug-cc-pVQZ)) #angol15 # structures from Csonka etal JCTC 5, 2009, 679 tmer2_GMTKN C1 C2 x -1 1 $w 0.86 tmer2_GMTKN C1 C3 x -1 1 $w 2.28 tmer2_GMTKN C1 C4 x -1 1 $w 3.08 tmer2_GMTKN C1 C5 x -1 1 $w 4.60 tmer2_GMTKN C1 C6 x -1 1 $w 4.87 tmer2_GMTKN C1 C7 x -1 1 $w 4.16 tmer2_GMTKN C1 C8 x -1 1 $w 4.38 tmer2_GMTKN C1 C9 x -1 1 $w 6.19 tmer2_GMTKN C1 C10 x -1 1 $w 6.18 tmer2_GMTKN C1 C11 x -1 1 $w 5.65 tmer2_GMTKN C1 C12 x -1 1 $w 5.59 tmer2_GMTKN C1 C13 x -1 1 $w 5.93 tmer2_GMTKN C1 C14 x -1 1 $w 6.31 tmer2_GMTKN C1 C15 x -1 1 $w 6.22 # glc4 tmer2_GMTKN G1 G2 x -1 1 $w 0.20 tmer2_GMTKN G1 G3 x -1 1 $w 6.16 tmer2_GMTKN G1 G4 x -1 1 $w 5.54 SCONF/C9/ 0000755 0000165 0001751 00000000000 13047221751 010652 5 ustar jens thch SCONF/C9/struc.xyz 0000644 0000165 0001751 00000002731 13047221751 012571 0 ustar jens thch 26 C 2.79383981 -0.43419746 -0.62654265 C 1.57087481 0.16137854 0.07920735 C 0.24746681 -0.33103346 -0.50818065 C -1.04516419 0.28449954 0.05803335 C -2.06681119 -0.81244746 -0.25846865 O -3.20574919 -0.82909546 0.58839135 C -1.26079019 -2.09991146 -0.07017765 O 3.99824881 0.06688754 -0.06252065 O -1.45487419 1.50131154 -0.54437865 O 1.64299281 -0.11561646 1.48170435 O 0.13054081 -1.73139146 -0.18758965 C -1.07513419 2.68942954 0.14454835 H 2.79899681 -0.14643146 -1.68305565 H 2.75610981 -1.53203146 -0.56928465 H 1.62326681 1.25167254 -0.01082965 H 0.25906381 -0.18550046 -1.60037465 H -0.96213319 0.39896354 1.14780435 H -2.37539719 -0.68978646 -1.30659465 H -3.74495919 -0.05267746 0.38567735 H -1.49333019 -2.86359346 -0.81924565 H -1.44016219 -2.51309746 0.92843435 H 3.91291981 -0.01518946 0.89930935 H 1.35635881 -1.03685946 1.59259735 H -1.43106619 2.67560954 1.18375035 H 0.01152481 2.84020354 0.14446135 H -1.54663319 3.51890454 -0.38667565 SCONF/C9/coord 0000644 0000165 0001751 00000035662 13047221751 011717 0 ustar jens thch $coord 5.27959169726923 -0.82051422796154 -1.18399393665385 c 2.96852295226923 0.30496121803846 0.14968018034615 c 0.46764445826923 -0.62556253596154 -0.96032218965385 c -1.97507393873077 0.53762617203846 0.10966712234615 c -3.90570682773077 -1.53530308396154 -0.48843493265385 c -6.05798756773077 -1.56676324196154 1.11189841934615 o -2.38254799473077 -3.96825726696154 -0.13261653665385 c 7.55559468826923 0.12639912003846 -0.11814690465385 o -2.74931357373077 2.83706743403846 -1.02872649065385 o 3.10480621126923 -0.21848343196154 2.80001521334615 o 0.24668635726923 -3.27185544496154 -0.35449304465385 o -2.03170902673077 5.08228489803846 0.27315676634615 c 5.28933701426923 -0.27671533896154 -3.18051401265385 h 5.20829233626923 -2.89511967096154 -1.07579200665385 h 3.06752947626923 2.36531812703846 -0.02046507865385 h 0.48955961026923 -0.35054504296154 -3.02426957765385 h -1.81816809973077 0.75393176803846 2.16903570534615 h -4.48884981173077 -1.30350740396154 -2.46910587665385 h -7.07694671873077 -0.09954596796154 0.72882450534615 h -2.82198487673077 -5.41140698996154 -1.54814980465385 h -2.72151192573077 -4.74906558996154 1.75448651434615 h 7.39434625926923 -0.02870391996154 1.69944824534615 h 2.56314649126923 -1.95938027296154 3.00957259734615 h -2.70432297773077 5.05616888503846 2.23696379534615 h 0.02177872826923 5.36720644503846 0.27299236034615 h -2.92271294073077 6.64976536403846 -0.73071103265385 h $redundant number_of_atoms 26 degrees_of_freedom 72 internal_coordinates 72 frozen_coordinates 0 # definitions of redundant internals 1 k 1.0000000000000 stre 1 13 val= 2.06928 2 k 1.0000000000000 stre 1 14 val= 2.07865 3 k 0.0015182470646 bend 14 13 1 val= 0.48741 0.4778261074858 bend 8 13 1 0.5295402122812 bend 8 14 1 -0.5017922274260 bend 2 13 1 -0.4893583860555 bend 2 14 1 4 k 0.0219800314711 bend 14 13 1 val= 1.06981 0.5412492087863 bend 8 13 1 -0.4998942922190 bend 8 14 1 0.4655873438307 bend 2 13 1 -0.4897961760532 bend 2 14 1 5 k 0.8986750643731 bend 14 13 1 val= 0.86879 -0.2370547079344 bend 8 13 1 -0.1994612393524 bend 8 14 1 -0.2158240247708 bend 2 13 1 -0.2232115553637 bend 2 14 1 6 k -0.0162597454694 bend 14 13 1 val= 2.12649 -0.4784317958503 bend 8 13 1 0.4764633089140 bend 8 14 1 0.5385099632127 bend 2 13 1 -0.5038138269005 bend 2 14 1 7 k 1.0000000000000 stre 2 15 val= 2.06974 8 k 0.3442830561797 bend 10 15 2 val= 0.88852 -0.8022209359895 bend 3 15 2 0.4877609528116 bend 1 15 2 9 k 0.7549353876712 bend 10 15 2 val= 0.97026 -0.0723132105652 bend 3 15 2 -0.6518000920677 bend 1 15 2 10 k 1.0000000000000 stre 3 16 val= 2.08230 11 k 0.2038415834330 bend 11 16 3 val= 3.69231 -0.7631245420303 bend 2 16 3 0.6132613979491 bend 4 16 3 12 k 0.8290079274990 bend 11 16 3 val= 8.42214 -0.1986611208466 bend 2 16 3 -0.5227615280487 bend 4 16 3 13 k 1.0000000000000 stre 4 17 val= 2.07663 14 k -0.7711109331155 bend 9 17 4 val= 6.14468 0.3180763474474 bend 5 17 4 0.5515572191752 bend 3 17 4 15 k -0.1047784079330 bend 9 17 4 val= 5.67373 0.7910691109488 bend 5 17 4 -0.6026866075612 bend 3 17 4 16 k 1.0000000000000 stre 5 18 val= 2.07770 17 k -0.7824370614944 bend 6 18 5 val= 5.35606 0.3708507449908 bend 7 18 5 0.5002619011476 bend 4 18 5 18 k -0.0602713653037 bend 6 18 5 val= 4.58682 0.7544673746777 bend 7 18 5 -0.6535643373619 bend 4 18 5 19 k 1.0000000000000 tors 19 6 5 4 val= 128.02312 1.0000000000000 tors 19 6 5 7 20 k 1.0000000000000 stre 6 19 val= 1.82695 21 k 1.0000000000000 bend 5 19 6 val= 108.24117 22 k 1.0000000000000 stre 7 20 val= 2.06870 23 k 1.0000000000000 stre 7 21 val= 2.07020 24 k 0.0472884150688 bend 21 20 7 val= 1.26892 0.4924128540859 bend 11 20 7 0.5055201113234 bend 11 21 7 -0.5220689002932 bend 5 20 7 -0.4766412354438 bend 5 21 7 25 k 0.0261377353723 bend 21 20 7 val= 0.54188 -0.5186268784371 bend 11 20 7 0.4863667986228 bend 11 21 7 -0.4823723287814 bend 5 20 7 0.5109865491142 bend 5 21 7 26 k -0.8854141117270 bend 21 20 7 val= 2.92516 0.2449532439152 bend 11 20 7 0.2583589470591 bend 11 21 7 0.1918454973425 bend 5 20 7 0.2290976182201 bend 5 21 7 27 k -0.0079640253190 bend 21 20 7 val= 1.32217 -0.4843233627110 bend 11 20 7 0.5103624216310 bend 11 21 7 0.4987351374511 bend 5 20 7 -0.5061234196237 bend 5 21 7 28 k 1.0000000000000 tors 22 8 1 2 val= 48.06856 29 k 1.0000000000000 stre 8 22 val= 1.83131 30 k 1.0000000000000 bend 1 22 8 val= 106.82260 31 k 1.0000000000000 tors 23 10 2 1 val= -16.19041 1.0000000000000 tors 23 10 2 3 32 k 1.0000000000000 stre 10 23 val= 1.83522 33 k 1.0000000000000 bend 2 23 10 val= 106.29463 34 k 1.0000000000000 tors 26 12 9 4 val= 65.49868 1.0000000000000 tors 25 12 9 4 1.0000000000000 tors 24 12 9 4 35 k 1.0000000000000 stre 12 26 val= 2.06365 36 k 1.0000000000000 stre 12 25 val= 2.07316 37 k 1.0000000000000 stre 12 24 val= 2.07596 38 k 0.3890754898979 bend 25 26 12 val= 0.40588 0.3855453071896 bend 24 26 12 0.4575977416246 bend 24 25 12 -0.4159509373422 bend 9 26 12 -0.3999582358151 bend 9 25 12 -0.3969856590014 bend 9 24 12 39 k 0.4299335054529 bend 25 26 12 val= 1.94188 0.3217209435648 bend 24 26 12 -0.6533722825750 bend 24 25 12 0.4210406708813 bend 9 26 12 -0.1967563822013 bend 9 25 12 -0.2622387371278 bend 9 24 12 40 k -0.5924790440461 bend 25 26 12 val= 0.58296 0.6675465900828 bend 24 26 12 -0.0607444873878 bend 24 25 12 0.0316037644228 bend 9 26 12 -0.3312434356643 bend 9 25 12 0.2982268064589 bend 9 24 12 41 k 0.2608228910414 bend 25 26 12 val= 1.90070 0.1893766073117 bend 24 26 12 -0.4249500981889 bend 24 25 12 -0.6939627759984 bend 9 26 12 0.2811693856102 bend 9 25 12 0.3935540322311 bend 9 24 12 42 k -0.2943919204794 bend 25 26 12 val= 0.75153 0.3344865196541 bend 24 26 12 -0.0334019895274 bend 24 25 12 -0.0691596165096 bend 9 26 12 0.6625102827650 bend 9 25 12 -0.5971880316086 bend 9 24 12 43 k 1.0000000000000 stre 5 6 val= 2.68223 44 k -0.6532796749753 bend 7 6 5 val= 10.77832 0.7571166794254 bend 4 6 5 45 k 0.7571166794254 bend 7 6 5 val= 112.15701 0.6532796749753 bend 4 6 5 46 k 1.0000000000000 tors 8 1 2 3 val= 179.06995 47 k 1.0000000000000 stre 1 8 val= 2.68568 48 k 1.0000000000000 bend 2 8 1 val= 110.88609 49 k 1.0000000000000 stre 2 10 val= 2.70497 50 k 0.7164984085846 bend 3 10 2 val= 2.14047 -0.6975887258949 bend 1 10 2 51 k 0.6975887258949 bend 3 10 2 val= 110.27907 0.7164984085846 bend 1 10 2 52 k 1.0000000000000 tors 12 9 4 3 val= 206.03110 1.0000000000000 tors 12 9 4 5 53 k 1.0000000000000 stre 9 12 val= 2.69274 54 k 1.0000000000000 bend 4 12 9 val= 115.66018 55 k 1.0000000000000 tors 1 2 3 4 val= 126.32111 1.0000000000000 tors 1 2 3 11 56 k 1.0000000000000 stre 2 1 val= 2.89593 57 k 1.0000000000000 bend 3 1 2 val= 112.86517 58 k 1.0000000000000 stre 4 9 val= 2.68008 59 k -0.6363740551329 bend 5 9 4 val= 13.74578 0.7713806206755 bend 3 9 4 60 k 0.7713806206755 bend 5 9 4 val= 112.18253 0.6363740551329 bend 3 9 4 61 k 1.0000000000000 stre 3 2 val= 2.89005 62 k -0.6773149224885 bend 11 2 3 val= 9.56311 0.7356932076446 bend 4 2 3 63 k 0.7356932076446 bend 11 2 3 val= 112.03546 0.6773149224885 bend 4 2 3 64 k 1.0000000000000 stre 3 11 val= 2.72373 65 k 1.0000000000000 stre 11 7 val= 2.72893 66 k 1.0000000000000 stre 7 5 val= 2.89238 67 k 1.0000000000000 stre 5 4 val= 2.89519 68 k 1.0000000000000 stre 4 3 val= 2.90943 69 k -0.8090169943749 bend 3 7 11 val= -0.80485 0.3090169943749 bend 11 5 7 0.3090169943750 bend 7 4 5 -0.8090169943750 bend 5 3 4 1.0000000000000 bend 4 11 3 70 k 0.5877852522925 bend 3 7 11 val= 0.62357 -0.9510565162952 bend 11 5 7 0.9510565162952 bend 7 4 5 -0.5877852522925 bend 5 3 4 71 k -0.8090169943749 tors 7 5 4 3 val= -15.69411 0.3090169943749 tors 5 4 3 11 0.3090169943750 tors 4 3 11 7 -0.8090169943750 tors 3 11 7 5 1.0000000000000 tors 11 7 5 4 72 k 0.5877852522925 tors 7 5 4 3 val= 27.16869 -0.9510565162952 tors 5 4 3 11 0.9510565162952 tors 4 3 11 7 -0.5877852522925 tors 3 11 7 5 72 non zero eigenvalues of BmBt 1 5.223251433 1 0 1 2 4.952103896 2 0 2 3 4.727230186 3 0 3 4 4.436320533 4 0 4 5 4.209162449 5 0 5 6 3.894422019 6 0 6 7 3.781530110 7 0 7 8 3.602772517 8 0 8 9 3.515874589 9 0 9 10 3.457894306 10 0 10 11 3.296382346 11 0 11 12 3.253430330 12 0 12 13 3.106934401 13 0 13 14 2.966468840 14 0 14 15 2.731826948 15 0 15 16 2.667625621 16 0 16 17 2.560787505 17 0 17 18 2.433973869 18 0 18 19 2.368367836 19 0 19 20 2.163209212 20 0 20 21 2.110845859 21 0 21 22 1.988757486 22 0 22 23 1.952971018 23 0 23 24 1.745986382 24 0 24 25 1.502567726 25 0 25 26 1.417683056 26 0 26 27 1.272886631 27 0 27 28 1.199691909 28 0 28 29 1.146251186 29 0 29 30 1.123650762 30 0 30 31 1.037568433 31 0 31 32 0.994008872 32 0 32 33 0.951840755 33 0 33 34 0.897789103 34 0 34 35 0.841482882 35 0 35 36 0.787691187 36 0 36 37 0.769336074 37 0 37 38 0.743445370 38 0 38 39 0.699756839 39 0 39 40 0.696429403 40 0 40 41 0.689510306 41 0 41 42 0.588176266 42 0 42 43 0.541813344 43 0 43 44 0.474078127 44 0 44 45 0.446876870 45 0 45 46 0.392765487 46 0 46 47 0.371440531 47 0 47 48 0.337169997 48 0 48 49 0.327394728 49 0 49 50 0.317266963 50 0 50 51 0.310124977 51 0 51 52 0.299334525 52 0 52 53 0.277709186 53 0 53 54 0.256351697 54 0 54 55 0.236869051 55 0 55 56 0.195855171 56 0 56 57 0.188116406 57 0 57 58 0.165593517 58 0 58 59 0.145524582 59 0 59 60 0.134032061 60 0 60 61 0.121461625 61 0 61 62 0.092067238 62 0 62 63 0.076874386 63 0 63 64 0.063861420 64 0 64 65 0.054205750 65 0 65 66 0.048116064 66 0 66 67 0.031971646 67 0 67 68 0.027146897 68 0 68 69 0.018422249 69 0 69 70 0.016248210 70 0 70 71 0.008109981 71 0 71 72 0.005699644 72 0 72 $user-defined bonds $end SCONF/C2/ 0000755 0000165 0001751 00000000000 13047221751 010643 5 ustar jens thch SCONF/C2/struc.xyz 0000644 0000165 0001751 00000002731 13047221751 012562 0 ustar jens thch 26 C -2.58399838 -1.05104881 -0.10093185 C -1.29081238 -0.67663081 0.64414115 C -0.13436938 -0.36249081 -0.31640685 C 1.17863262 0.13167719 0.34659715 C 1.16756862 1.65064819 0.07662715 O 0.49683562 2.36936419 1.09661215 C 0.45659862 1.71529319 -1.27590385 O -3.22372138 0.11400219 -0.61616285 O 2.32759462 -0.41409081 -0.29304585 O -1.56301238 0.42970519 1.51433315 O -0.55008038 0.68249419 -1.22275785 C 2.66917562 -1.72290081 0.13552915 H -2.36826438 -1.77942081 -0.89478285 H -3.29708538 -1.50139381 0.59540715 H -0.98414738 -1.52225381 1.27416915 H 0.07977562 -1.26829781 -0.90197085 H 1.21101562 -0.07303081 1.42504915 H 2.18831362 2.03557719 0.02407315 H -0.27960638 1.85050819 1.38104715 H -0.04645738 2.67077519 -1.43976585 H 1.15330062 1.50861019 -2.09900085 H -2.58741538 0.54561819 -1.21330985 H -2.34610838 0.87241019 1.14053015 H 2.85644062 -1.74803281 1.21921315 H 1.88650062 -2.45737481 -0.10580285 H 3.58332662 -1.99971681 -0.39348685 SCONF/C2/coord 0000644 0000165 0001751 00000035662 13047221751 011710 0 ustar jens thch $coord -4.88304890642308 -1.98619424873077 -0.19073353296154 c -2.43928171242308 -1.27864682273077 1.21725028003846 c -0.25392131842308 -0.68500830073077 -0.59792224096154 c 2.22729268657692 0.24883381226923 0.65497365003846 c 2.20638475857692 3.11927279026923 0.14480432403846 c 0.93888317557692 4.47744909526923 2.07229648903846 o 0.86284627057692 3.24143412626923 -2.41110865896154 c -6.09195008642308 0.21543290626923 -1.16437894496154 o 4.39851603957692 -0.78251816173077 -0.55377635196154 o -2.95366512642308 0.81202507026923 2.86167471903846 o -1.03950119942308 1.28972701326923 -2.31067728196154 o 5.04401053357692 -3.25581043573077 0.25611296403846 c -4.47537075942308 -3.36261774773077 -1.69089439996154 h -6.23058794442308 -2.83722290073077 1.12515637303846 h -1.85976889142308 -2.87664258473077 2.40783056603846 h 0.15075405357692 -2.39673533073077 -1.70447775096154 h 2.28848768357692 -0.13800821573077 2.69295242403846 h 4.13531311457692 3.84668312626923 0.04549166403846 h -0.52837945242308 3.49695342626923 2.60980070103846 h -0.08779172742308 5.04703329526923 -2.72076293996154 h 2.17942214757692 2.85085989026923 -3.96653645296154 h -4.88950610042308 1.03106887926923 -2.29282315096154 h -4.43350199042308 1.64861621426923 2.15528947503846 h 5.39789007057692 -3.30330302873077 2.30397878503846 h 3.56496924357692 -4.64376504273077 -0.19993838796154 h 6.77150543757692 -3.77891682473077 -0.74358231996154 h $redundant number_of_atoms 26 degrees_of_freedom 72 internal_coordinates 72 frozen_coordinates 0 # definitions of redundant internals 1 k 1.0000000000000 stre 1 14 val= 2.06680 2 k 1.0000000000000 stre 1 13 val= 2.07635 3 k 0.0063791507186 bend 13 14 1 val= 0.60127 0.4710494979700 bend 8 14 1 0.5352543579095 bend 8 13 1 -0.4959710485331 bend 2 14 1 -0.4955675213875 bend 2 13 1 4 k 0.0442614366766 bend 13 14 1 val= 1.68829 0.5389711348889 bend 8 14 1 -0.4973877446260 bend 8 13 1 0.4671427480824 bend 2 14 1 -0.4918679958991 bend 2 13 1 5 k 0.8974992335017 bend 13 14 1 val= 0.77460 -0.2510720675145 bend 8 14 1 -0.1922643787363 bend 8 13 1 -0.2229262844231 bend 2 14 1 -0.2116511827520 bend 2 13 1 6 k -0.0166069430672 bend 13 14 1 val= 2.25945 -0.4857665128423 bend 8 14 1 0.4723543268879 bend 8 13 1 0.5432682591328 bend 2 14 1 -0.4954756229444 bend 2 13 1 7 k 1.0000000000000 stre 2 15 val= 2.07531 8 k 0.5794091376975 bend 10 15 2 val= 2.10784 -0.7811268855570 bend 3 15 2 0.2326496073769 bend 1 15 2 9 k 0.5878488765363 bend 10 15 2 val= -0.21670 0.2027939260615 bend 3 15 2 -0.7831400397806 bend 1 15 2 10 k 1.0000000000000 stre 3 16 val= 2.07804 11 k 0.1772272533291 bend 11 16 3 val= 2.70834 -0.7639926497597 bend 2 16 3 0.6204077141611 bend 4 16 3 12 k 0.8252832862578 bend 11 16 3 val= 5.48609 -0.2280755366216 bend 2 16 3 -0.5166130534726 bend 4 16 3 13 k 1.0000000000000 stre 4 17 val= 2.07527 14 k -0.7812597506870 bend 9 17 4 val= 3.99384 0.2566093369112 bend 5 17 4 0.5690209575811 bend 3 17 4 15 k -0.1599773726482 bend 9 17 4 val= 3.61973 0.7988310790051 bend 5 17 4 -0.5798932207365 bend 3 17 4 16 k 1.0000000000000 stre 5 18 val= 2.06392 17 k -0.7836588856229 bend 6 18 5 val= 7.73223 0.4959472638154 bend 7 18 5 0.3740522189458 bend 4 18 5 18 k -0.0606059561324 bend 6 18 5 val= 1.41780 -0.6603219601310 bend 7 18 5 0.7485331168693 bend 4 18 5 19 k 1.0000000000000 tors 19 6 5 4 val= 18.63429 1.0000000000000 tors 19 6 5 7 20 k 1.0000000000000 stre 6 19 val= 1.84476 21 k 1.0000000000000 bend 5 19 6 val= 108.46466 22 k 1.0000000000000 stre 7 20 val= 2.06393 23 k 1.0000000000000 stre 7 21 val= 2.07492 24 k 0.0698474203302 bend 21 20 7 val= 1.67070 0.4818845628707 bend 11 20 7 0.5094884962062 bend 11 21 7 -0.5183563561353 bend 5 20 7 -0.4843931938289 bend 5 21 7 25 k -0.0119513548172 bend 21 20 7 val= 0.12440 0.5170785058230 bend 11 20 7 -0.4776965075976 bend 11 21 7 0.4899373428235 bend 5 20 7 -0.5140568360309 bend 5 21 7 26 k -0.8798550090090 bend 21 20 7 val= 3.68895 0.2643170889137 bend 11 20 7 0.2700259317508 bend 11 21 7 0.1901408848778 bend 5 20 7 0.2166196660279 bend 5 21 7 27 k -0.0068551610348 bend 21 20 7 val= 1.30952 -0.4963135370616 bend 11 20 7 0.5084807954958 bend 11 21 7 0.5000401778466 bend 5 20 7 -0.4950080613966 bend 5 21 7 28 k 1.0000000000000 tors 22 8 1 2 val= 58.85903 29 k 1.0000000000000 stre 8 22 val= 1.83971 30 k 1.0000000000000 bend 1 22 8 val= 106.90156 31 k 1.0000000000000 tors 23 10 2 1 val= 39.00429 1.0000000000000 tors 23 10 2 3 32 k 1.0000000000000 stre 10 23 val= 1.84086 33 k 1.0000000000000 bend 2 23 10 val= 105.68925 34 k 1.0000000000000 tors 26 12 9 4 val= 62.54618 1.0000000000000 tors 24 12 9 4 1.0000000000000 tors 25 12 9 4 35 k 1.0000000000000 stre 12 26 val= 2.06332 36 k 1.0000000000000 stre 12 24 val= 2.07876 37 k 1.0000000000000 stre 12 25 val= 2.07893 38 k 0.3891237814657 bend 24 26 12 val= 0.50514 0.3901370601721 bend 25 26 12 0.4553176270414 bend 25 24 12 -0.4166770762889 bend 9 26 12 -0.3960144268659 bend 9 24 12 -0.3982642380291 bend 9 25 12 39 k 0.3839970048943 bend 24 26 12 val= 1.82626 0.3634965958582 bend 25 26 12 -0.6531916040220 bend 25 24 12 0.4299326505998 bend 9 26 12 -0.2279181681520 bend 9 24 12 -0.2386807031191 bend 9 25 12 40 k 0.6256182409907 bend 24 26 12 val= 0.34042 -0.6349937146796 bend 25 26 12 0.0111324553103 bend 25 24 12 -0.0069851928418 bend 9 26 12 0.3258237319554 bend 9 24 12 -0.3147236407891 bend 9 25 12 41 k 0.2118829883765 bend 24 26 12 val= 1.76523 0.2446106825919 bend 25 26 12 -0.4344613745479 bend 25 24 12 -0.6907519975356 bend 9 26 12 0.3670672665055 bend 9 24 12 0.3076326169074 bend 9 25 12 42 k 0.3321822140358 bend 24 26 12 val= 0.75598 -0.3076190046383 bend 25 26 12 -0.0196059113268 bend 25 24 12 -0.0332178372703 bend 9 26 12 -0.6136468683762 bend 9 24 12 0.6457361915858 bend 9 25 12 43 k 1.0000000000000 stre 5 6 val= 2.67702 44 k 0.7318304455401 bend 7 6 5 val= 4.58306 -0.6814867562767 bend 4 6 5 45 k 0.6814867562767 bend 7 6 5 val= 112.69032 0.7318304455401 bend 4 6 5 46 k 1.0000000000000 tors 8 1 2 3 val= -77.35294 47 k 1.0000000000000 stre 1 8 val= 2.69381 48 k 1.0000000000000 bend 2 8 1 val= 110.68946 49 k 1.0000000000000 stre 2 10 val= 2.70918 50 k 0.7251574749544 bend 3 10 2 val= 4.14866 -0.6885830643559 bend 1 10 2 51 k 0.6885830643559 bend 3 10 2 val= 110.05806 0.7251574749544 bend 1 10 2 52 k 1.0000000000000 tors 12 9 4 3 val= 41.19936 1.0000000000000 tors 12 9 4 5 53 k 1.0000000000000 stre 9 12 val= 2.68137 54 k 1.0000000000000 bend 4 12 9 val= 114.34005 55 k 1.0000000000000 tors 1 2 3 4 val= 115.59887 1.0000000000000 tors 1 2 3 11 56 k 1.0000000000000 stre 2 1 val= 2.90776 57 k 1.0000000000000 bend 3 1 2 val= 112.31881 58 k 1.0000000000000 stre 4 9 val= 2.69053 59 k -0.6491877924907 bend 5 9 4 val= 10.62530 0.7606281680828 bend 3 9 4 60 k 0.7606281680828 bend 5 9 4 val= 109.53300 0.6491877924907 bend 3 9 4 61 k 1.0000000000000 stre 3 2 val= 2.90225 62 k 0.7190135699523 bend 11 2 3 val= -1.54248 -0.6949960332437 bend 4 2 3 63 k 0.6949960332437 bend 11 2 3 val= 112.39745 0.7190135699523 bend 4 2 3 64 k 1.0000000000000 stre 3 11 val= 2.72951 65 k 1.0000000000000 stre 11 7 val= 2.72730 66 k 1.0000000000000 stre 7 5 val= 2.89011 67 k 1.0000000000000 stre 5 4 val= 2.91550 68 k 1.0000000000000 stre 4 3 val= 2.93227 69 k -0.8090169943749 bend 3 7 11 val= -0.73982 0.3090169943749 bend 11 5 7 0.3090169943750 bend 7 4 5 -0.8090169943750 bend 5 3 4 1.0000000000000 bend 4 11 3 70 k 0.5877852522925 bend 3 7 11 val= 0.10342 -0.9510565162952 bend 11 5 7 0.9510565162952 bend 7 4 5 -0.5877852522925 bend 5 3 4 71 k -0.8090169943749 tors 7 5 4 3 val= 28.44292 0.3090169943749 tors 5 4 3 11 0.3090169943750 tors 4 3 11 7 -0.8090169943750 tors 3 11 7 5 1.0000000000000 tors 11 7 5 4 72 k 0.5877852522925 tors 7 5 4 3 val= -4.71502 -0.9510565162952 tors 5 4 3 11 0.9510565162952 tors 4 3 11 7 -0.5877852522925 tors 3 11 7 5 72 non zero eigenvalues of BmBt 1 5.380763036 1 0 1 2 5.151343833 2 0 2 3 4.710881206 3 0 3 4 4.642600301 4 0 4 5 4.156178956 5 0 5 6 4.115225268 6 0 6 7 3.782904844 7 0 7 8 3.717238032 8 0 8 9 3.507027035 9 0 9 10 3.450040032 10 0 10 11 3.355189657 11 0 11 12 3.275123217 12 0 12 13 2.982412567 13 0 13 14 2.971650768 14 0 14 15 2.688750175 15 0 15 16 2.605979578 16 0 16 17 2.527076801 17 0 17 18 2.386590940 18 0 18 19 2.351066466 19 0 19 20 2.235859644 20 0 20 21 2.173218301 21 0 21 22 2.108567142 22 0 22 23 2.011059411 23 0 23 24 1.875833649 24 0 24 25 1.439841326 25 0 25 26 1.367351418 26 0 26 27 1.269344284 27 0 27 28 1.173248601 28 0 28 29 1.158412701 29 0 29 30 1.122934142 30 0 30 31 1.042428164 31 0 31 32 0.952389137 32 0 32 33 0.903897609 33 0 33 34 0.880439563 34 0 34 35 0.825901239 35 0 35 36 0.775160646 36 0 36 37 0.759260849 37 0 37 38 0.751391518 38 0 38 39 0.695479948 39 0 39 40 0.693823713 40 0 40 41 0.682180974 41 0 41 42 0.541341022 42 0 42 43 0.467708641 43 0 43 44 0.461417571 44 0 44 45 0.436265284 45 0 45 46 0.384562652 46 0 46 47 0.371478562 47 0 47 48 0.348087627 48 0 48 49 0.321354427 49 0 49 50 0.299189987 50 0 50 51 0.294251700 51 0 51 52 0.289890348 52 0 52 53 0.278423683 53 0 53 54 0.274161312 54 0 54 55 0.263234482 55 0 55 56 0.249819489 56 0 56 57 0.225328597 57 0 57 58 0.167176392 58 0 58 59 0.140779133 59 0 59 60 0.133062395 60 0 60 61 0.105536714 61 0 61 62 0.103343488 62 0 62 63 0.074795771 63 0 63 64 0.060272148 64 0 64 65 0.055323478 65 0 65 66 0.045039389 66 0 66 67 0.026139286 67 0 67 68 0.020700702 68 0 68 69 0.017765894 69 0 69 70 0.016155550 70 0 70 71 0.010523276 71 0 71 72 0.005138631 72 0 72 $user-defined bonds $end SCONF/C12/ 0000755 0000165 0001751 00000000000 13047221751 010724 5 ustar jens thch SCONF/C12/struc.xyz 0000644 0000165 0001751 00000002731 13047221751 012643 0 ustar jens thch 26 C 2.35979365 0.63040085 0.29012819 C 1.48261965 -0.58489115 0.00065819 C 0.12944265 -0.22720115 -0.62704981 C -0.91670935 0.36533885 0.35194419 C -1.84656235 -0.82279015 0.64273219 O -1.26273035 -1.53504315 1.73384719 C -1.78811835 -1.59036115 -0.67569681 O 3.61304665 0.24721285 0.83639819 O -1.70898135 1.38207785 -0.24700981 O 2.24002165 -1.39272515 -0.90581581 O -0.44118335 -1.45512515 -1.13717081 C -1.08457335 2.65653785 -0.29843581 H 2.49961765 1.20164385 -0.64145181 H 1.88714665 1.28286485 1.03033419 H 1.30707165 -1.14045315 0.93267019 H 0.28108665 0.45162685 -1.47679181 H -0.46542835 0.72841685 1.28488319 H -2.85575635 -0.47176815 0.88744119 H -1.75060935 -2.35596915 1.87902419 H -2.00702935 -2.65853415 -0.57382981 H -2.48748135 -1.14759015 -1.39918381 H 3.96349965 -0.45530915 0.26870519 H 1.66029265 -2.10877615 -1.20516581 H -0.82146035 3.00827785 0.70993319 H -0.17824035 2.64888785 -0.92016081 H -1.80877535 3.34325085 -0.74093681 SCONF/C12/coord 0000644 0000165 0001751 00000035662 13047221751 011771 0 ustar jens thch $coord 4.45936339973077 1.19128486330769 0.54826278576923 c 2.80174489373077 -1.10528401469231 0.00124380276923 c 0.24461114673077 -0.42934792569231 -1.18495231923077 c -1.73232947726923 0.69039031330769 0.66507808776923 c -3.48949685826923 -1.55484793869231 1.21458772876923 c -2.38621435426923 -2.90081094469231 3.27649610276923 o -3.37905371326923 -3.00534680669231 -1.27688181923077 c 6.82766816673077 0.46716454030769 1.58056340276923 o -3.22950646726923 2.61174842630769 -0.46678085323077 o 4.23302713873077 -2.63186892069231 -1.71174367423077 o -0.83371563626923 -2.74978782269231 -2.14894123123077 o -2.04954644126923 5.02012861230769 -0.56396190223077 c 4.72359244673077 2.27077760730769 -1.21216815223077 h 3.56619007973077 2.42426304230769 1.94704930176923 h 2.47000727573077 -2.15514396569231 1.76249110276923 h 0.53117675573077 0.85345098930769 -2.79073186123077 h -0.87953204226923 1.37650824630769 2.42807716276923 h -5.39659698926923 -0.89151254169231 1.67702068576923 h -3.30817198026923 -4.45213614269231 3.55084085276923 h -3.79273551926923 -5.02390108669231 -1.08438110123077 h -4.70065815026923 -2.16863093969231 -2.64407400723077 h 7.48992830873077 -0.86040954169231 0.50777918576923 h 3.13749817973077 -3.98500910569231 -2.27743314923077 h -1.55233496626923 5.68482083230769 1.34157920476923 h -0.33682541426923 5.00567220830769 -1.73885179323077 h -3.41808978226923 6.31782801630769 -1.40016754323077 h $redundant number_of_atoms 26 degrees_of_freedom 72 internal_coordinates 72 frozen_coordinates 0 # definitions of redundant internals 1 k 1.0000000000000 stre 1 14 val= 2.06751 2 k 1.0000000000000 stre 1 13 val= 2.08188 3 k 0.0099312180944 bend 13 14 1 val= 0.60266 0.4780080165380 bend 8 14 1 0.5275270453597 bend 8 13 1 -0.5109795288904 bend 2 14 1 -0.4816895727558 bend 2 13 1 4 k 0.0027556934369 bend 13 14 1 val= 0.66759 0.5431215778377 bend 8 14 1 -0.4922177892905 bend 8 13 1 0.4665950822944 bend 2 14 1 -0.4949970049661 bend 2 13 1 5 k 0.8997222076999 bend 13 14 1 val= 1.45966 -0.2323901962482 bend 8 14 1 -0.2094659538254 bend 8 13 1 -0.1995468173653 bend 2 14 1 -0.2297821305644 bend 2 13 1 6 k -0.0202964242019 bend 13 14 1 val= 2.50803 -0.4754623973229 bend 8 14 1 0.4863517322593 bend 8 13 1 0.5319918622531 bend 2 14 1 -0.5039545762482 bend 2 13 1 7 k 1.0000000000000 stre 2 15 val= 2.07708 8 k 0.3750956291566 bend 10 15 2 val= 4.01283 0.4759574020596 bend 1 15 2 -0.7954670454597 bend 3 15 2 9 k 0.7466354902675 bend 10 15 2 val= 2.95824 -0.6637061850077 bend 1 15 2 -0.0450504678719 bend 3 15 2 10 k 1.0000000000000 stre 3 16 val= 2.07514 11 k 0.0569118376777 bend 11 16 3 val= 0.96551 -0.7283258993220 bend 2 16 3 0.6828634029650 bend 4 16 3 12 k 0.8478481557435 bend 11 16 3 val= 5.99215 -0.3259011695927 bend 2 16 3 -0.4182606035241 bend 4 16 3 13 k 1.0000000000000 stre 4 17 val= 2.07514 14 k -0.7713458203470 bend 9 17 4 val= 3.72352 0.2148632756215 bend 5 17 4 0.5990487444461 bend 3 17 4 15 k -0.1937406588021 bend 9 17 4 val= 4.78343 0.8173304035859 bend 5 17 4 -0.5426191744686 bend 3 17 4 16 k 1.0000000000000 stre 5 18 val= 2.07145 17 k -0.7622915390406 bend 6 18 5 val= 4.41836 0.6141003047170 bend 7 18 5 0.2044319575155 bend 4 18 5 18 k -0.2003387618662 bend 6 18 5 val= 6.46264 -0.5242167283699 bend 7 18 5 0.8276842406323 bend 4 18 5 19 k 1.0000000000000 tors 19 6 5 4 val= 62.72412 1.0000000000000 tors 19 6 5 7 20 k 1.0000000000000 stre 6 19 val= 1.82534 21 k 1.0000000000000 bend 5 19 6 val= 109.40710 22 k 1.0000000000000 stre 7 20 val= 2.06948 23 k 1.0000000000000 stre 7 21 val= 2.07749 24 k 0.0506302454875 bend 21 20 7 val= 1.40008 0.4730821564613 bend 11 20 7 0.5237872858456 bend 11 21 7 -0.5332880831642 bend 5 20 7 -0.4635521017333 bend 5 21 7 25 k 0.0202913801370 bend 21 20 7 val= 0.16170 -0.5367887230559 bend 11 20 7 0.4694442224984 bend 11 21 7 -0.4671871278374 bend 5 20 7 0.5223068410792 bend 5 21 7 26 k -0.8827433006434 bend 21 20 7 val= 3.69481 0.2541446691676 bend 11 20 7 0.2557953674552 bend 11 21 7 0.1889617805192 bend 5 20 7 0.2345995051025 bend 5 21 7 27 k -0.0150066518355 bend 21 20 7 val= 2.67121 -0.4817433055147 bend 11 20 7 0.5105868282697 bend 11 21 7 0.5071503509046 bend 5 20 7 -0.4997977594661 bend 5 21 7 28 k 1.0000000000000 tors 22 8 1 2 val= 48.84855 29 k 1.0000000000000 stre 8 22 val= 1.83082 30 k 1.0000000000000 bend 1 22 8 val= 106.83087 31 k 1.0000000000000 tors 23 10 2 1 val= 69.10871 1.0000000000000 tors 23 10 2 3 32 k 1.0000000000000 stre 10 23 val= 1.83062 33 k 1.0000000000000 bend 2 23 10 val= 107.23346 34 k 1.0000000000000 tors 26 12 9 4 val= 62.11256 1.0000000000000 tors 25 12 9 4 1.0000000000000 tors 24 12 9 4 35 k 1.0000000000000 stre 12 26 val= 2.06305 36 k 1.0000000000000 stre 12 25 val= 2.07701 37 k 1.0000000000000 stre 12 24 val= 2.07849 38 k 0.3897947972159 bend 25 26 12 val= 0.43174 0.3864585620679 bend 24 26 12 0.4565040003608 bend 24 25 12 -0.4176124745835 bend 9 26 12 -0.3984790506590 bend 9 25 12 -0.3963939464480 bend 9 24 12 39 k 0.3626364534604 bend 25 26 12 val= 1.83766 0.3880191949094 bend 24 26 12 -0.6534204761921 bend 24 25 12 0.4268926150299 bend 9 26 12 -0.2407920677440 bend 9 25 12 -0.2252986099402 bend 9 24 12 40 k -0.6368732928490 bend 25 26 12 val= 0.31728 0.6245857640826 bend 24 26 12 0.0155518220977 bend 24 25 12 -0.0084256327076 bend 9 26 12 -0.3137556921309 bend 9 25 12 0.3248531165919 bend 9 24 12 41 k 0.2399001218719 bend 25 26 12 val= 1.76416 0.2149392077177 bend 24 26 12 -0.4322372627013 bend 24 25 12 -0.6927117784971 bend 9 26 12 0.3133660993968 bend 9 25 12 0.3624528892481 bend 9 24 12 42 k -0.3082803405039 bend 25 26 12 val= 0.67044 0.3300167697314 bend 24 26 12 -0.0163629939033 bend 24 25 12 -0.0268135412103 bend 9 26 12 0.6426921901022 bend 9 25 12 -0.6180713539510 bend 9 24 12 43 k 1.0000000000000 stre 5 6 val= 2.69821 44 k 0.8644879241848 bend 7 6 5 val= 32.42950 -0.5026535874125 bend 4 6 5 45 k 0.5026535874125 bend 7 6 5 val= 108.91076 0.8644879241848 bend 4 6 5 46 k 1.0000000000000 tors 8 1 2 3 val= 181.55384 47 k 1.0000000000000 stre 1 8 val= 2.68307 48 k 1.0000000000000 bend 2 8 1 val= 111.42709 49 k 1.0000000000000 stre 2 10 val= 2.70432 50 k -0.6730150332757 bend 1 10 2 val= 7.29640 0.7396288021602 bend 3 10 2 51 k 0.7396288021602 bend 1 10 2 val= 107.50812 0.6730150332757 bend 3 10 2 52 k 1.0000000000000 tors 12 9 4 3 val= 42.67174 1.0000000000000 tors 12 9 4 5 53 k 1.0000000000000 stre 9 12 val= 2.68366 54 k 1.0000000000000 bend 4 12 9 val= 114.33916 55 k 1.0000000000000 tors 1 2 3 4 val= 45.37957 1.0000000000000 tors 1 2 3 11 56 k 1.0000000000000 stre 2 1 val= 2.88464 57 k 1.0000000000000 bend 3 1 2 val= 113.50734 58 k 1.0000000000000 stre 4 9 val= 2.68594 59 k -0.6323490054376 bend 5 9 4 val= 13.79069 0.7746836356359 bend 3 9 4 60 k 0.7746836356359 bend 5 9 4 val= 109.59741 0.6323490054376 bend 3 9 4 61 k 1.0000000000000 stre 3 2 val= 2.89877 62 k -0.7066917672998 bend 11 2 3 val= 4.11354 0.7075215516369 bend 4 2 3 63 k 0.7075215516369 bend 11 2 3 val= 111.15972 0.7066917672998 bend 4 2 3 64 k 1.0000000000000 stre 3 11 val= 2.73432 65 k 1.0000000000000 stre 11 7 val= 2.70269 66 k 1.0000000000000 stre 7 5 val= 2.88506 67 k 1.0000000000000 stre 5 4 val= 2.90357 68 k 1.0000000000000 stre 4 3 val= 2.92997 69 k -0.8090169943749 bend 3 7 11 val= -0.66192 0.3090169943749 bend 11 5 7 0.3090169943750 bend 7 4 5 -0.8090169943750 bend 5 3 4 1.0000000000000 bend 4 11 3 70 k 0.5877852522925 bend 3 7 11 val= 0.02223 -0.9510565162952 bend 11 5 7 0.9510565162952 bend 7 4 5 -0.5877852522925 bend 5 3 4 71 k -0.8090169943749 tors 7 5 4 3 val= 28.24629 0.3090169943749 tors 5 4 3 11 0.3090169943750 tors 4 3 11 7 -0.8090169943750 tors 3 11 7 5 1.0000000000000 tors 11 7 5 4 72 k 0.5877852522925 tors 7 5 4 3 val= -4.13123 -0.9510565162952 tors 5 4 3 11 0.9510565162952 tors 4 3 11 7 -0.5877852522925 tors 3 11 7 5 72 non zero eigenvalues of BmBt 1 5.264032678 1 0 1 2 5.010912999 2 0 2 3 4.665413617 3 0 3 4 4.522874486 4 0 4 5 4.185905124 5 0 5 6 3.875892140 6 0 6 7 3.765917764 7 0 7 8 3.629110472 8 0 8 9 3.495130559 9 0 9 10 3.416066431 10 0 10 11 3.256224295 11 0 11 12 3.252727489 12 0 12 13 3.110782214 13 0 13 14 2.948419856 14 0 14 15 2.849930991 15 0 15 16 2.708272801 16 0 16 17 2.402471180 17 0 17 18 2.375641230 18 0 18 19 2.293817244 19 0 19 20 2.176943460 20 0 20 21 2.105551662 21 0 21 22 2.050056889 22 0 22 23 1.832401851 23 0 23 24 1.815993711 24 0 24 25 1.535450182 25 0 25 26 1.492478512 26 0 26 27 1.355121581 27 0 27 28 1.193417524 28 0 28 29 1.163775823 29 0 29 30 1.112261324 30 0 30 31 1.057479932 31 0 31 32 1.045940830 32 0 32 33 0.960818545 33 0 33 34 0.922092085 34 0 34 35 0.802637511 35 0 35 36 0.777903788 36 0 36 37 0.766666992 37 0 37 38 0.727559120 38 0 38 39 0.696417887 39 0 39 40 0.694889140 40 0 40 41 0.694194247 41 0 41 42 0.559339120 42 0 42 43 0.519949559 43 0 43 44 0.461589246 44 0 44 45 0.404962161 45 0 45 46 0.389966572 46 0 46 47 0.338177193 47 0 47 48 0.331313590 48 0 48 49 0.317906898 49 0 49 50 0.315630835 50 0 50 51 0.293827893 51 0 51 52 0.292150394 52 0 52 53 0.286817704 53 0 53 54 0.284377617 54 0 54 55 0.250476304 55 0 55 56 0.233219285 56 0 56 57 0.223578269 57 0 57 58 0.186572525 58 0 58 59 0.152284130 59 0 59 60 0.115083922 60 0 60 61 0.107862298 61 0 61 62 0.090481499 62 0 62 63 0.069637096 63 0 63 64 0.061664267 64 0 64 65 0.056834181 65 0 65 66 0.051345676 66 0 66 67 0.036514168 67 0 67 68 0.026787134 68 0 68 69 0.019512661 69 0 69 70 0.014065107 70 0 70 71 0.011788957 71 0 71 72 0.003947672 72 0 72 $user-defined bonds $end SCONF/G4/ 0000755 0000165 0001751 00000000000 13047221751 010651 5 ustar jens thch SCONF/G4/struc.xyz 0000644 0000165 0001751 00000002547 13047221751 012575 0 ustar jens thch 24 C 0.83660785 -0.22447842 1.12131114 C 0.38256614 -1.35878616 0.18126712 C -0.59186519 -0.88901852 -0.92509858 O -0.15285330 0.32316202 -1.57075693 C 1.26414229 1.01291699 0.31063299 C 0.24595648 1.42540311 -0.77921665 O -0.81174851 2.17509598 -0.24449361 O 1.52054555 -1.99625049 -0.38583068 C -2.08223126 -0.85407639 -0.55296492 H -1.54637354 1.56562336 0.00815162 O -2.46122199 0.10588577 0.43434039 H 2.12042623 -1.29929431 -0.71142310 H -1.91964843 -0.04722817 1.23607236 O -0.24040672 0.05813989 2.02784418 O 2.52080452 0.64123780 -0.27613948 H 0.75675937 2.09008930 -1.48843634 H -0.11757540 -2.12568894 0.78349308 H 2.78706060 1.31321796 -0.92432132 H -0.51173716 -1.64400149 -1.71584759 H -2.65403671 -0.59659198 -1.44843562 H -0.07330011 0.89763638 2.48610530 H 1.70354653 -0.58403066 1.68835459 H 1.40504726 1.87532489 0.97940013 H -2.38046448 -1.86428792 -0.23400807 SCONF/G4/coord 0000644 0000165 0001751 00000032113 13047221751 011702 0 ustar jens thch $coord 1.58095959483333 -0.42420270200000 2.11897079995833 c 0.72294517183333 -2.56773351600000 0.34254518395833 c -1.11846302416667 -1.68000140800000 -1.74818282604167 c -0.28885086016667 0.61068766100000 -2.96830019904167 o 2.38888254183333 1.91413555600000 0.58701123695833 c 0.46479035483333 2.69362129800000 -1.47250596004167 c -1.53398226516667 4.11033541200000 -0.46202593004167 o 2.87341444283333 -3.77236644000000 -0.72911425704167 o -3.93484653516667 -1.61397034600000 -1.04495218404167 c -2.92222227216667 2.95859915600000 0.01540432195833 h -4.65103516816667 0.20009509900000 0.82078431495833 o 4.00702456083333 -2.45531022100000 -1.34439472704167 h -3.62760953416667 -0.08924829500000 2.33583805795833 h -0.45430282416667 0.10986847000000 3.83206984295833 o 4.76362981583333 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12 8 val= 107.75084 7 k 1.0000000000000 tors 13 11 9 3 val= -55.75174 8 k 1.0000000000000 stre 11 13 val= 1.85108 9 k 1.0000000000000 bend 9 13 11 val= 108.30114 10 k 1.0000000000000 stre 6 16 val= 2.07502 11 k -0.7422633370448 bend 7 16 6 val= -0.18397 0.6646730528965 bend 4 16 6 0.0851755318880 bend 5 16 6 12 k -0.3298476068986 bend 7 16 6 val= 2.58234 -0.4730433223107 bend 4 16 6 0.8169642412251 bend 5 16 6 13 k 1.0000000000000 stre 2 17 val= 2.07092 14 k 0.2357996131976 bend 8 17 2 val= 0.96816 0.5716543078797 bend 1 17 2 -0.7858816034864 bend 3 17 2 15 k 0.7972515396432 bend 8 17 2 val= 1.49922 -0.5762087914588 bend 1 17 2 -0.1799261270135 bend 3 17 2 16 k 1.0000000000000 tors 18 15 5 1 val= 109.09544 1.0000000000000 tors 18 15 5 6 17 k 1.0000000000000 stre 15 18 val= 1.83468 18 k 1.0000000000000 bend 5 18 15 val= 109.49282 19 k 1.0000000000000 stre 3 19 val= 2.07156 20 k 0.0584381624692 bend 4 19 3 val= 0.17336 -0.7328019353866 bend 9 19 3 0.6779279494614 bend 2 19 3 21 k 0.8284317475474 bend 4 19 3 val= 1.94812 -0.3433243049821 bend 9 19 3 -0.4425260006646 bend 2 19 3 22 k 1.0000000000000 stre 9 20 val= 2.06588 23 k 1.0000000000000 stre 9 24 val= 2.07973 24 k -0.0130436057076 bend 24 20 9 val= 0.04305 0.4821258319892 bend 11 20 9 0.5254489234817 bend 11 24 9 -0.4978219010991 bend 3 20 9 -0.4934180074510 bend 3 24 9 25 k 0.0316520547823 bend 24 20 9 val= 1.60388 0.5466102532832 bend 11 20 9 -0.5111940327335 bend 11 24 9 0.4607771879335 bend 3 20 9 -0.4760046453676 bend 3 24 9 26 k 0.9110641642860 bend 24 20 9 val= 5.73145 -0.2229803500271 bend 11 20 9 -0.1733644071977 bend 11 24 9 -0.2110778498838 bend 3 20 9 -0.2136182943035 bend 3 24 9 27 k -0.0191423529334 bend 24 20 9 val= 1.86271 -0.4688964990470 bend 11 20 9 0.4672871348714 bend 11 24 9 0.5470664813056 bend 3 20 9 -0.5119869550304 bend 3 24 9 28 k 1.0000000000000 tors 21 14 1 2 val= 74.68842 1.0000000000000 tors 21 14 1 5 29 k 1.0000000000000 stre 14 21 val= 1.83477 30 k 1.0000000000000 bend 1 21 14 val= 109.82101 31 k 1.0000000000000 stre 1 22 val= 2.07216 32 k 0.7280115211047 bend 14 22 1 val= 1.70017 -0.6850499359662 bend 5 22 1 -0.0265670918902 bend 2 22 1 33 k -0.3675971065922 bend 14 22 1 val= 2.05162 -0.4227740132211 bend 5 22 1 0.8283323614166 bend 2 22 1 34 k 1.0000000000000 stre 5 23 val= 2.07943 35 k 0.4293150865862 bend 15 23 5 val= 5.42760 0.4296555209423 bend 1 23 5 -0.7944083897803 bend 6 23 5 36 k 0.7163050919942 bend 15 23 5 val= 1.98493 -0.6977191740233 bend 1 23 5 0.0097452236216 bend 6 23 5 37 k 1.0000000000000 stre 6 7 val= 2.65014 38 k 0.7574082666696 bend 4 7 6 val= 9.85315 -0.6529415881843 bend 5 7 6 39 k 0.6529415881843 bend 4 7 6 val= 113.08833 0.7574082666696 bend 5 7 6 40 k 1.0000000000000 stre 2 8 val= 2.68777 41 k -0.7031571830511 bend 1 8 2 val= 1.15078 0.7110344407437 bend 3 8 2 42 k 0.7110344407437 bend 1 8 2 val= 110.24394 0.7031571830511 bend 3 8 2 43 k 1.0000000000000 tors 11 9 3 2 val= 0.58727 1.0000000000000 tors 11 9 3 4 44 k 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1.0000000000000 bend 6 3 4 -0.5000000000000 bend 4 2 3 -0.5000000000000 bend 3 1 2 1.0000000000000 bend 2 5 1 62 k 0.8660254037844 bend 1 6 5 val= 0.24720 -0.8660254037844 bend 5 4 6 0.8660254037844 bend 4 2 3 -0.8660254037844 bend 3 1 2 63 k -1.0000000000000 bend 1 6 5 val= -1.92359 1.0000000000000 bend 5 4 6 -1.0000000000000 bend 6 3 4 1.0000000000000 bend 4 2 3 -1.0000000000000 bend 3 1 2 1.0000000000000 bend 2 5 1 64 k -0.5000000000000 tors 5 6 4 3 val= -0.99386 -0.5000000000000 tors 6 4 3 2 1.0000000000000 tors 4 3 2 1 -0.5000000000000 tors 3 2 1 5 -0.5000000000000 tors 2 1 5 6 1.0000000000000 tors 1 5 6 4 65 k 0.8660254037844 tors 5 6 4 3 val= 0.83257 -0.8660254037844 tors 6 4 3 2 0.8660254037844 tors 3 2 1 5 -0.8660254037844 tors 2 1 5 6 66 k -1.0000000000000 tors 5 6 4 3 val= -48.16918 1.0000000000000 tors 6 4 3 2 -1.0000000000000 tors 4 3 2 1 1.0000000000000 tors 3 2 1 5 -1.0000000000000 tors 2 1 5 6 1.0000000000000 tors 1 5 6 4 66 non zero eigenvalues of BmBt 1 6.510886966 1 0 1 2 5.678707870 2 0 2 3 4.403384741 3 0 3 4 4.263101573 4 0 4 5 4.079408591 5 0 5 6 3.928467632 6 0 6 7 3.865469971 7 0 7 8 3.631317724 8 0 8 9 3.314954065 9 0 9 10 3.203576784 10 0 10 11 2.995478774 11 0 11 12 2.767510110 12 0 12 13 2.695652664 13 0 13 14 2.553541366 14 0 14 15 2.444802025 15 0 15 16 2.326058607 16 0 16 17 2.266393183 17 0 17 18 2.170676513 18 0 18 19 2.156931929 19 0 19 20 2.124492888 20 0 20 21 2.029692852 21 0 21 22 1.962365739 22 0 22 23 1.848878468 23 0 23 24 1.624689132 24 0 24 25 1.617658947 25 0 25 26 1.467381413 26 0 26 27 1.304938678 27 0 27 28 1.225715618 28 0 28 29 1.179722381 29 0 29 30 1.088208007 30 0 30 31 0.981773517 31 0 31 32 0.926148115 32 0 32 33 0.881888120 33 0 33 34 0.821392578 34 0 34 35 0.753447901 35 0 35 36 0.707490261 36 0 36 37 0.650404397 37 0 37 38 0.487010322 38 0 38 39 0.473611867 39 0 39 40 0.459408335 40 0 40 41 0.384367612 41 0 41 42 0.380439807 42 0 42 43 0.334339900 43 0 43 44 0.327932519 44 0 44 45 0.314120415 45 0 45 46 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0.7407041840211 bend 4 18 5 19 k 1.0000000000000 tors 19 6 5 4 val= 19.45984 1.0000000000000 tors 19 6 5 7 20 k 1.0000000000000 stre 6 19 val= 1.84511 21 k 1.0000000000000 bend 5 19 6 val= 108.23373 22 k 1.0000000000000 stre 7 20 val= 2.06386 23 k 1.0000000000000 stre 7 21 val= 2.07626 24 k 0.0654424469643 bend 21 20 7 val= 1.61697 0.4819579072631 bend 11 20 7 0.5108870093190 bend 11 21 7 -0.5194630849112 bend 5 20 7 -0.4822721523015 bend 5 21 7 25 k -0.0144916470508 bend 21 20 7 val= 0.11629 0.5203521106661 bend 11 20 7 -0.4775726813068 bend 11 21 7 0.4875806177089 bend 5 20 7 -0.5130430278204 bend 5 21 7 26 k -0.8799991949982 bend 21 20 7 val= 3.78650 0.2610365720877 bend 11 20 7 0.2689071027830 bend 11 21 7 0.1908864765019 bend 5 20 7 0.2207094198187 bend 5 21 7 27 k -0.0072372294310 bend 21 20 7 val= 1.39169 -0.4939355573923 bend 11 20 7 0.5076760322418 bend 11 21 7 0.5013830940402 bend 5 20 7 -0.4968453752945 bend 5 21 7 28 k 1.0000000000000 tors 22 8 1 2 val= 59.00463 29 k 1.0000000000000 stre 8 22 val= 1.83924 30 k 1.0000000000000 bend 1 22 8 val= 106.95234 31 k 1.0000000000000 tors 23 10 2 1 val= 38.95858 1.0000000000000 tors 23 10 2 3 32 k 1.0000000000000 stre 10 23 val= 1.84062 33 k 1.0000000000000 bend 2 23 10 val= 105.64643 34 k 1.0000000000000 tors 26 12 9 4 val= 58.02807 1.0000000000000 tors 24 12 9 4 1.0000000000000 tors 25 12 9 4 35 k 1.0000000000000 stre 12 26 val= 2.06331 36 k 1.0000000000000 stre 12 24 val= 2.07554 37 k 1.0000000000000 stre 12 25 val= 2.07824 38 k 0.3953593669224 bend 24 26 12 val= 0.42910 0.3863064073420 bend 25 26 12 0.4515259625368 bend 25 24 12 -0.4147885644865 bend 9 26 12 -0.3996464616800 bend 9 24 12 -0.3985169861202 bend 9 25 12 39 k 0.3520720144802 bend 24 26 12 val= 1.82940 0.3928100100402 bend 25 26 12 -0.6571365350951 bend 25 24 12 0.4286833261459 bend 9 26 12 -0.2432986533474 bend 9 24 12 -0.2166876508690 bend 9 25 12 40 k -0.6402782705998 bend 24 26 12 val= 0.35198 0.6212382401123 bend 25 26 12 0.0273339943851 bend 25 24 12 -0.0140492688959 bend 9 26 12 -0.3119091429731 bend 9 24 12 0.3253842997814 bend 9 25 12 41 k 0.2370120357475 bend 24 26 12 val= 1.93894 0.2172836428713 bend 25 26 12 -0.4313334449543 bend 25 24 12 -0.6929253596732 bend 9 26 12 0.3163112758915 bend 9 24 12 0.3610625920542 bend 9 25 12 42 k -0.3077457260854 bend 24 26 12 val= 0.65797 0.3297615654941 bend 25 26 12 -0.0154280789940 bend 25 24 12 -0.0234662684157 bend 9 26 12 0.6404422403318 bend 9 24 12 -0.6209629001986 bend 9 25 12 43 k 1.0000000000000 stre 5 6 val= 2.67886 44 k 0.7429148496227 bend 7 6 5 val= 6.61666 -0.6693859321872 bend 4 6 5 45 k 0.6693859321872 bend 7 6 5 val= 112.51525 0.7429148496227 bend 4 6 5 46 k 1.0000000000000 tors 8 1 2 3 val= -77.35679 47 k 1.0000000000000 stre 1 8 val= 2.69470 48 k 1.0000000000000 bend 2 8 1 val= 110.76106 49 k 1.0000000000000 stre 2 10 val= 2.71092 50 k 0.7236589170316 bend 3 10 2 val= 3.74158 -0.6901577876114 bend 1 10 2 51 k 0.6901577876114 bend 3 10 2 val= 109.97344 0.7236589170316 bend 1 10 2 52 k 1.0000000000000 tors 12 9 4 3 val= 138.42813 1.0000000000000 tors 12 9 4 5 53 k 1.0000000000000 stre 9 12 val= 2.68699 54 k 1.0000000000000 bend 4 12 9 val= 114.15857 55 k 1.0000000000000 tors 1 2 3 4 val= 115.85090 1.0000000000000 tors 1 2 3 11 56 k 1.0000000000000 stre 2 1 val= 2.90687 57 k 1.0000000000000 bend 3 1 2 val= 112.40721 58 k 1.0000000000000 stre 4 9 val= 2.69077 59 k -0.6249101523789 bend 3 9 4 val= 14.87763 0.7806966769839 bend 5 9 4 60 k 0.7806966769839 bend 3 9 4 val= 109.80623 0.6249101523789 bend 5 9 4 61 k 1.0000000000000 stre 3 2 val= 2.89940 62 k 0.7205009573760 bend 11 2 3 val= -1.01974 -0.6934539425371 bend 4 2 3 63 k 0.6934539425371 bend 11 2 3 val= 111.90536 0.7205009573760 bend 4 2 3 64 k 1.0000000000000 stre 3 11 val= 2.72998 65 k 1.0000000000000 stre 11 7 val= 2.72163 66 k 1.0000000000000 stre 7 5 val= 2.88984 67 k 1.0000000000000 stre 5 4 val= 2.92769 68 k 1.0000000000000 stre 4 3 val= 2.91872 69 k -0.8090169943749 bend 3 7 11 val= -0.51859 0.3090169943749 bend 11 5 7 0.3090169943750 bend 7 4 5 -0.8090169943750 bend 5 3 4 1.0000000000000 bend 4 11 3 70 k 0.5877852522925 bend 3 7 11 val= 0.04065 -0.9510565162952 bend 11 5 7 0.9510565162952 bend 7 4 5 -0.5877852522925 bend 5 3 4 71 k -0.8090169943749 tors 7 5 4 3 val= 28.81946 0.3090169943749 tors 5 4 3 11 0.3090169943750 tors 4 3 11 7 -0.8090169943750 tors 3 11 7 5 1.0000000000000 tors 11 7 5 4 72 k 0.5877852522925 tors 7 5 4 3 val= -2.65461 -0.9510565162952 tors 5 4 3 11 0.9510565162952 tors 4 3 11 7 -0.5877852522925 tors 3 11 7 5 72 non zero eigenvalues of BmBt 1 5.385569782 1 0 1 2 5.149146836 2 0 2 3 4.694048884 3 0 3 4 4.614942045 4 0 4 5 4.316202553 5 0 5 6 3.909835520 6 0 6 7 3.756359539 7 0 7 8 3.723860593 8 0 8 9 3.574204553 9 0 9 10 3.482171753 10 0 10 11 3.366862298 11 0 11 12 3.268257578 12 0 12 13 2.998049710 13 0 13 14 2.974770252 14 0 14 15 2.658734675 15 0 15 16 2.581494140 16 0 16 17 2.517599395 17 0 17 18 2.447230772 18 0 18 19 2.378392307 19 0 19 20 2.275197416 20 0 20 21 2.132193814 21 0 21 22 2.105684350 22 0 22 23 2.042394765 23 0 23 24 1.746501106 24 0 24 25 1.475347949 25 0 25 26 1.350539770 26 0 26 27 1.266914134 27 0 27 28 1.166542488 28 0 28 29 1.157190595 29 0 29 30 1.146181448 30 0 30 31 1.053937691 31 0 31 32 0.952104946 32 0 32 33 0.934443353 33 0 33 34 0.841988360 34 0 34 35 0.830823974 35 0 35 36 0.778901036 36 0 36 37 0.764576335 37 0 37 38 0.755894570 38 0 38 39 0.696526701 39 0 39 40 0.694831326 40 0 40 41 0.674958034 41 0 41 42 0.540934577 42 0 42 43 0.467500384 43 0 43 44 0.461787630 44 0 44 45 0.437259391 45 0 45 46 0.385947515 46 0 46 47 0.373162664 47 0 47 48 0.351275480 48 0 48 49 0.318521702 49 0 49 50 0.308957619 50 0 50 51 0.290814127 51 0 51 52 0.279848874 52 0 52 53 0.278759110 53 0 53 54 0.270524317 54 0 54 55 0.263498450 55 0 55 56 0.244022734 56 0 56 57 0.228368696 57 0 57 58 0.170788051 58 0 58 59 0.141076215 59 0 59 60 0.130981655 60 0 60 61 0.120071499 61 0 61 62 0.092299048 62 0 62 63 0.081728527 63 0 63 64 0.057924924 64 0 64 65 0.047859296 65 0 65 66 0.043284936 66 0 66 67 0.026828705 67 0 67 68 0.022943171 68 0 68 69 0.018740711 69 0 69 70 0.016622871 70 0 70 71 0.008586871 71 0 71 72 0.006070493 72 0 72 $user-defined bonds $end SCONF/C4/ 0000755 0000165 0001751 00000000000 13047221751 010645 5 ustar jens thch SCONF/C4/struc.xyz 0000644 0000165 0001751 00000002731 13047221751 012564 0 ustar jens thch 26 C -2.58116115 0.32774112 0.62108946 C -1.36620615 0.35987712 -0.29955954 C -0.04939215 0.23059812 0.46787646 C 1.20933685 0.04815112 -0.42836254 C 1.56054185 -1.44422988 -0.24145054 O 0.90580985 -2.27787088 -1.18165154 C 1.10001185 -1.68201688 1.19653746 O -3.73032515 0.38319512 -0.23916754 O 2.31107085 0.81476012 0.04907546 O -1.45879715 -0.69686288 -1.25933654 O -0.10676315 -0.91246988 1.33388946 C 2.28784285 2.17656012 -0.34633454 H -2.57013015 -0.59766488 1.20601746 H -2.56112915 1.19064412 1.30067246 H -1.35587815 1.32529912 -0.83092154 H 0.07479785 1.13690812 1.07904546 H 1.01461785 0.27690012 -1.48377054 H 2.63400985 -1.59943288 -0.36853154 H -0.02424315 -1.99583388 -1.25460154 H 0.85634385 -2.72868688 1.39208146 H 1.85542285 -1.33135988 1.91397246 H -4.51639415 0.11821512 0.25349246 H -2.38444515 -0.74236888 -1.54469554 H 2.27356985 2.27071812 -1.44240554 H 1.42119585 2.71493212 0.06544746 H 3.20029285 2.63429812 0.04159146 SCONF/C4/coord 0000644 0000165 0001751 00000035662 13047221751 011712 0 ustar jens thch $coord -4.87768731792308 0.61934090411538 1.17368889819231 c -2.58175527692308 0.68006913811538 -0.56608544580769 c -0.09333763692308 0.43576725211538 0.88415831019231 c 2.28531526907692 0.09099241411538 -0.80948782180769 c 2.94899648607692 -2.72919874888462 -0.45627535780769 c 1.71173240907692 -4.30455181388461 -2.23299762380769 o 2.07872097507692 -3.17855102288462 2.26112793919231 c -7.04929239592308 0.72413376911538 -0.45196111380769 o 4.36729064407692 1.53967336611538 0.09273917519231 o -2.75672689592308 -1.31687990488462 -2.37980098780769 o -0.20175310692308 -1.72431805688462 2.52068558419231 o 4.32339608807692 4.11310222011539 -0.65447737880769 c -4.85684175092308 -1.12942286588462 2.27904254219231 h -4.83983232692308 2.24999113011538 2.45791455519231 h -2.56223818692308 2.50445218311538 -1.57021402680769 h 0.14134743407692 2.14844481411538 2.03910025319231 h 1.91734971407692 0.52326534511538 -2.80391975080769 h 4.97755686507692 -3.02248989188462 -0.69642362680769 h -0.04581291792308 -3.77157916388462 -2.37085313480769 h 1.61825522307692 -5.15647052588461 2.63065251919231 h 3.50624077607692 -2.51590537688462 3.61688350519231 h -8.53474741592308 0.22339417611538 0.47903129319231 h -4.50594797992308 -1.40287377588462 -2.91905130680769 h 4.29642402907692 4.29103503911538 -2.72575123480769 h 2.68567072807692 5.13047778111538 0.12367776919231 h 6.04767656807692 4.97810161511538 0.07859646619231 h $redundant number_of_atoms 26 degrees_of_freedom 72 internal_coordinates 72 frozen_coordinates 0 # definitions of redundant internals 1 k 1.0000000000000 stre 1 13 val= 2.06892 2 k 1.0000000000000 stre 1 14 val= 2.07598 3 k 0.0620202906252 bend 14 13 1 val= 0.55418 -0.5146830561584 bend 8 13 1 -0.5031459281288 bend 8 14 1 0.4848512597601 bend 2 13 1 0.4929688288023 bend 2 14 1 4 k -0.0051209777690 bend 14 13 1 val= 0.10609 0.5283624616324 bend 8 13 1 -0.5347201539482 bend 8 14 1 0.4734084715704 bend 2 13 1 -0.4590922137561 bend 2 14 1 5 k -0.8834203751186 bend 14 13 1 val= 3.10839 0.1944232469591 bend 8 13 1 0.2055381870861 bend 8 14 1 0.2629131966057 bend 2 13 1 0.2653276211915 bend 2 14 1 6 k -0.0027601119895 bend 14 13 1 val= 0.42322 0.4670951504112 bend 8 13 1 -0.4654246830070 bend 8 14 1 -0.5294617712601 bend 2 13 1 0.5337270833169 bend 2 14 1 7 k 1.0000000000000 stre 2 15 val= 2.08255 8 k 0.6237605550217 bend 10 15 2 val= 1.75899 -0.7642229320623 bend 1 15 2 0.1639697536412 bend 3 15 2 9 k 0.5399234312468 bend 10 15 2 val= 1.24165 0.2696055223522 bend 1 15 2 -0.7973678891878 bend 3 15 2 10 k 1.0000000000000 stre 3 16 val= 2.07900 11 k 0.2966900475164 bend 11 16 3 val= 3.26464 -0.7912002553723 bend 2 16 3 0.5347683345183 bend 4 16 3 12 k 0.7831293849947 bend 11 16 3 val= 3.97489 -0.1188941231888 bend 2 16 3 -0.6103872163053 bend 4 16 3 13 k 1.0000000000000 stre 4 17 val= 2.07365 14 k -0.7817213718659 bend 9 17 4 val= 4.19545 0.2644337751175 bend 5 17 4 0.5647888767896 bend 3 17 4 15 k -0.1526317417643 bend 9 17 4 val= 3.74807 0.7969801729178 bend 5 17 4 -0.5844023916634 bend 3 17 4 16 k 1.0000000000000 stre 5 18 val= 2.06367 17 k -0.7833696080350 bend 6 18 5 val= 8.07029 0.4934200629722 bend 7 18 5 0.3779797595952 bend 4 18 5 18 k -0.0577768697253 bend 6 18 5 val= 0.98779 -0.6632919778596 bend 7 18 5 0.7461270571637 bend 4 18 5 19 k 1.0000000000000 tors 19 6 5 4 val= 12.94192 1.0000000000000 tors 19 6 5 7 20 k 1.0000000000000 stre 6 19 val= 1.84175 21 k 1.0000000000000 bend 5 19 6 val= 108.68522 22 k 1.0000000000000 stre 7 20 val= 2.06416 23 k 1.0000000000000 stre 7 21 val= 2.07725 24 k 0.0600192589265 bend 21 20 7 val= 1.54239 0.4783618107171 bend 11 20 7 0.5158889714219 bend 11 21 7 -0.5205171229849 bend 5 20 7 -0.4800918250192 bend 5 21 7 25 k -0.0114060599879 bend 21 20 7 val= 0.20252 0.5248553635848 bend 11 20 7 -0.4760619394191 bend 11 21 7 0.4832858261244 bend 5 20 7 -0.5140005731666 bend 5 21 7 26 k -0.8804373786279 bend 21 20 7 val= 3.78823 0.2604216981990 bend 11 20 7 0.2640297502992 bend 11 21 7 0.1937386482330 bend 5 20 7 0.2230788841638 bend 5 21 7 27 k -0.0086902112866 bend 21 20 7 val= 1.66983 -0.4926987893437 bend 11 20 7 0.5056640315017 bend 11 21 7 0.5051304161441 bend 5 20 7 -0.4963058866653 bend 5 21 7 28 k 1.0000000000000 tors 22 8 1 2 val= 164.10217 29 k 1.0000000000000 stre 8 22 val= 1.82320 30 k 1.0000000000000 bend 1 22 8 val= 109.59486 31 k 1.0000000000000 tors 23 10 2 1 val= 102.41994 1.0000000000000 tors 23 10 2 3 32 k 1.0000000000000 stre 10 23 val= 1.83247 33 k 1.0000000000000 bend 2 23 10 val= 107.09063 34 k 1.0000000000000 tors 26 12 9 4 val= 62.57957 1.0000000000000 tors 24 12 9 4 1.0000000000000 tors 25 12 9 4 35 k 1.0000000000000 stre 12 26 val= 2.06368 36 k 1.0000000000000 stre 12 24 val= 2.07908 37 k 1.0000000000000 stre 12 25 val= 2.07912 38 k 0.3904958049920 bend 24 26 12 val= 0.53321 0.3913185709590 bend 25 26 12 0.4535844877411 bend 25 24 12 -0.4156539822874 bend 9 26 12 -0.3962507341390 bend 9 24 12 -0.3985737541407 bend 9 25 12 39 k 0.3803423070154 bend 24 26 12 val= 1.80292 0.3641360760436 bend 25 26 12 -0.6539315584971 bend 25 24 12 0.4319502969298 bend 9 26 12 -0.2287953336660 bend 9 24 12 -0.2370438792593 bend 9 25 12 40 k 0.6267202515316 bend 24 26 12 val= 0.34108 -0.6335017396486 bend 25 26 12 0.0086562472228 bend 25 24 12 -0.0056132142331 bend 9 26 12 0.3255620847602 bend 9 24 12 -0.3159116369477 bend 9 25 12 41 k 0.2120663283778 bend 24 26 12 val= 1.79250 0.2453223154833 bend 25 26 12 -0.4355790500911 bend 25 24 12 -0.6898398511998 bend 9 26 12 0.3670871827553 bend 9 24 12 0.3073820179671 bend 9 25 12 42 k 0.3326207663978 bend 24 26 12 val= 0.74521 -0.3080450137138 bend 25 26 12 -0.0196846702488 bend 25 24 12 -0.0335036393373 bend 9 26 12 -0.6132560707713 bend 9 24 12 0.6456614491028 bend 9 25 12 43 k 1.0000000000000 stre 5 6 val= 2.67756 44 k 0.7284472074303 bend 7 6 5 val= 3.78310 -0.6851019383909 bend 4 6 5 45 k 0.6851019383909 bend 7 6 5 val= 112.84007 0.7284472074303 bend 4 6 5 46 k 1.0000000000000 tors 8 1 2 3 val= 183.09971 47 k 1.0000000000000 stre 1 8 val= 2.71470 48 k 1.0000000000000 bend 2 8 1 val= 105.96376 49 k 1.0000000000000 stre 2 10 val= 2.70333 50 k 0.7130246689886 bend 1 10 2 val= 1.16553 -0.7011389458685 bend 3 10 2 51 k 0.7011389458685 bend 1 10 2 val= 109.50599 0.7130246689886 bend 3 10 2 52 k 1.0000000000000 tors 12 9 4 3 val= 41.65381 1.0000000000000 tors 12 9 4 5 53 k 1.0000000000000 stre 9 12 val= 2.68007 54 k 1.0000000000000 bend 4 12 9 val= 114.24305 55 k 1.0000000000000 tors 1 2 3 4 val= 111.54285 1.0000000000000 tors 1 2 3 11 56 k 1.0000000000000 stre 2 1 val= 2.88129 57 k 1.0000000000000 bend 3 1 2 val= 112.41185 58 k 1.0000000000000 stre 4 9 val= 2.69208 59 k -0.6480413837893 bend 5 9 4 val= 10.84270 0.7616051239957 bend 3 9 4 60 k 0.7616051239957 bend 5 9 4 val= 109.51625 0.6480413837893 bend 3 9 4 61 k 1.0000000000000 stre 3 2 val= 2.89052 62 k 0.7456204393113 bend 11 2 3 val= 3.76575 -0.6663708880805 bend 4 2 3 63 k 0.6663708880805 bend 11 2 3 val= 112.28158 0.7456204393113 bend 4 2 3 64 k 1.0000000000000 stre 3 11 val= 2.71218 65 k 1.0000000000000 stre 11 7 val= 2.71712 66 k 1.0000000000000 stre 7 5 val= 2.88853 67 k 1.0000000000000 stre 5 4 val= 2.91868 68 k 1.0000000000000 stre 4 3 val= 2.94029 69 k -0.8090169943749 bend 3 7 11 val= -0.52398 0.3090169943749 bend 11 5 7 0.3090169943750 bend 7 4 5 -0.8090169943750 bend 5 3 4 1.0000000000000 bend 4 11 3 70 k 0.5877852522925 bend 3 7 11 val= 0.06617 -0.9510565162952 bend 11 5 7 0.9510565162952 bend 7 4 5 -0.5877852522925 bend 5 3 4 71 k -0.8090169943749 tors 7 5 4 3 val= 29.37624 0.3090169943749 tors 5 4 3 11 0.3090169943750 tors 4 3 11 7 -0.8090169943750 tors 3 11 7 5 1.0000000000000 tors 11 7 5 4 72 k 0.5877852522925 tors 7 5 4 3 val= -2.58276 -0.9510565162952 tors 5 4 3 11 0.9510565162952 tors 4 3 11 7 -0.5877852522925 tors 3 11 7 5 72 non zero eigenvalues of BmBt 1 5.209151861 1 0 1 2 5.076814347 2 0 2 3 4.654687618 3 0 3 4 4.332749661 4 0 4 5 4.141533560 5 0 5 6 3.884681388 6 0 6 7 3.741044290 7 0 7 8 3.654597690 8 0 8 9 3.516631125 9 0 9 10 3.488760215 10 0 10 11 3.396673094 11 0 11 12 3.260324399 12 0 12 13 3.092410967 13 0 13 14 2.961506013 14 0 14 15 2.699669177 15 0 15 16 2.612779319 16 0 16 17 2.524386215 17 0 17 18 2.376521017 18 0 18 19 2.326125093 19 0 19 20 2.225126711 20 0 20 21 2.157729519 21 0 21 22 2.057635143 22 0 22 23 2.028024687 23 0 23 24 1.659356111 24 0 24 25 1.454330052 25 0 25 26 1.423915370 26 0 26 27 1.267323314 27 0 27 28 1.207920987 28 0 28 29 1.168940777 29 0 29 30 1.120172447 30 0 30 31 1.085158611 31 0 31 32 1.015537536 32 0 32 33 0.900346923 33 0 33 34 0.885791383 34 0 34 35 0.879403228 35 0 35 36 0.773398788 36 0 36 37 0.764115562 37 0 37 38 0.757184485 38 0 38 39 0.694924651 39 0 39 40 0.693411801 40 0 40 41 0.678840240 41 0 41 42 0.554853115 42 0 42 43 0.538830390 43 0 43 44 0.443546400 44 0 44 45 0.380791880 45 0 45 46 0.362684464 46 0 46 47 0.351959294 47 0 47 48 0.332072728 48 0 48 49 0.322315880 49 0 49 50 0.307301443 50 0 50 51 0.293372941 51 0 51 52 0.290338666 52 0 52 53 0.284184341 53 0 53 54 0.280019197 54 0 54 55 0.272310658 55 0 55 56 0.250799612 56 0 56 57 0.212597029 57 0 57 58 0.179067248 58 0 58 59 0.145643414 59 0 59 60 0.135563810 60 0 60 61 0.106656768 61 0 61 62 0.097387968 62 0 62 63 0.077373885 63 0 63 64 0.065840654 64 0 64 65 0.060365615 65 0 65 66 0.047286275 66 0 66 67 0.035577688 67 0 67 68 0.023135850 68 0 68 69 0.017179029 69 0 69 70 0.016524425 70 0 70 71 0.009282185 71 0 71 72 0.004709421 72 0 72 $user-defined bonds $end SCONF/.x.swp 0000644 0000000 0000000 00000030000 13125431034 011471 0 ustar root root b0VIM 7.3 2VY& $# root www /www/tc/software/GMTKN/GMTKN55/SCONF/x 3210#"! U tp ÿ ad Ø 0 ^ ¼ x Ö 4 ’ ð M © a ½ v Ó 0 /