Cu(100)_C-C coupling_IS
1.00000000000000
10.2105999999999995 0.0000000000000000 0.0000000000000000
0.0000000000000000 10.2105999999999995 0.0000000000000000
0.0000000000000000 0.0000000000000000 23.6098847000000021
Cu C O H
48 2 2 16
Selective dynamics
Direct
0.0000000000000000 0.0000000000000000 0.3058074104021387 F F F
0.1274197628258722 0.1273421419139020 0.3869549675788303 T T T
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0.6124554704406873 0.3902239775457977 0.4787826237712159 T T T
0.3616128674569749 0.5876410347724778 0.5232592710577521 T T T
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0.5578115393097588 0.3067854842564416 0.4989112650877720 T T T
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0.2510401321774108 0.7497781867341238 0.3927512378716043 T T T
0.5069009057701350 0.7502163749210257 0.3970483507884249 T T T
0.7508663528145908 0.7459449862453215 0.4084121610453314 T T T
0.9991901275509845 0.5006435642847894 0.4100439917869624 T T T
0.2483005404163475 0.4941788734546890 0.3880938341385384 T T T
0.7485455818953757 0.5034056695499515 0.3900804470035936 T T T
0.9996521416801328 0.2417857176730750 0.4115570940647126 T T T
0.2532860033347702 0.2527991063825977 0.4099228892957540 T T T
0.4966123275371296 0.2522954654877390 0.3927846756138108 T T T
0.7457987759555320 0.2527194540334042 0.4030529382918118 T T T
0.9997408715693227 0.0003554689324737 0.3885482427542415 T T T
0.2412251797422309 0.9992517541713180 0.4117265145735445 T T T
0.4998409140377875 0.0026311660169535 0.4096063184764834 T T T
0.7585291001406591 -0.0011267277110920 0.4119684330741675 T T T
Cu(100)_C-C coupling_TS
1.00000000000000
10.2105999999999995 0.0000000000000000 0.0000000000000000
0.0000000000000000 10.2105999999999995 0.0000000000000000
0.0000000000000000 0.0000000000000000 23.6098846999999985
Cu C O H
48 2 2 16
Selective dynamics
Direct
0.0000000000000000 0.0000000000000000 0.3058074104021387 F F F
0.1278492428521323 0.1267515400675154 0.3867044071170350 T T T
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0.3749254306848043 0.1196697582389570 0.3868306766925064 T T T
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0.8739328927390363 0.8754067662087186 0.3861305128503508 T T T
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0.4118670520549097 0.4873142651199387 0.4569477519699849 T T T
0.6076480235597668 0.4569447115907537 0.4716237991059521 T T T
0.3651324316209615 0.4694256809154263 0.5024792920356678 T T T
0.6574404904689554 0.5683158118486056 0.4770852709796705 T T T
0.6084475521159359 0.3903553962328752 0.5093092378521183 T T T
0.0008170932789222 0.7542510727350459 0.4092119418404407 T T T
0.2529251767584465 0.7411294701634535 0.4088236324237469 T T T
0.4981633730121022 0.7390895816155001 0.4050998774937219 T T T
0.7534987293877266 0.7532749391532620 0.4020242629126947 T T T
0.9990699504103051 0.4990768436158718 0.4109963908595808 T T T
0.2350894777131901 0.5017373085697305 0.3818517072240261 T T T
0.7563548202561066 0.5007628347925128 0.3815845323786938 T T T
0.9971615608610227 0.2452451826091429 0.4093307280492253 T T T
0.2446990926030228 0.2579264522219027 0.4088974662296672 T T T
0.4974250064373495 0.2442825800652767 0.4025901412500721 T T T
0.7485959654140000 0.2563083405809684 0.4074645465732123 T T T
0.9996053198526510 0.0006023148023237 0.3941447505259255 T T T
0.2450183025887088 0.9997897476642189 0.4102351692563707 T T T
0.4982698790609378 0.9941636249222937 0.4079841925901319 T T T
0.7519948690098809 0.0022128769420893 0.4110623166009622 T T T
Cu(100)_C-C coupling_FS
1.00000000000000
10.2105999999999995 0.0000000000000000 0.0000000000000000
0.0000000000000000 10.2105999999999995 0.0000000000000000
0.0000000000000000 0.0000000000000000 23.6098847000000021
Cu C O H
48 2 2 16
Selective dynamics
Direct
0.0000000000000000 0.0000000000000000 0.3058074104021387 F F F
0.1273491499642791 0.1267575604925002 0.3867337050716319 T T T
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0.3822439598957961 0.5659540726289357 0.4763484549973290 T T T
0.5204619602815623 0.5530122207398943 0.4989887447417747 T T T
0.2824124694411615 0.5594075904422500 0.5043215950706057 T T T
0.5743521092377307 0.6385372555871086 0.5269917955174972 T T T
0.5726652647061949 0.4641605641295232 0.4825125388289943 T T T
0.0006730452562422 0.7577631669909098 0.4097643062079955 T T T
0.2535077916918370 0.7472205399995044 0.4020890942954936 T T T
0.5049310986042602 0.7485931770191834 0.3994208133128929 T T T
0.7495392343955957 0.7488863108755200 0.4060632072170215 T T T
0.0028432976200297 0.4999797016949638 0.4097978405955045 T T T
0.2497227458785605 0.4964746241157126 0.3852543258348862 T T T
0.7412366248815657 0.5007679774520351 0.4057929001485137 T T T
0.0004149283124598 0.2445053347839929 0.4089806039663276 T T T
0.2504721093842779 0.2558917412108466 0.4078961515748172 T T T
0.4999572327970188 0.2673197584423570 0.4094883180592562 T T T
0.7490226271755892 0.2510187806386093 0.4033804258389846 T T T
0.9986526510059144 0.0011073387974827 0.3912535620003821 T T T
0.2426247232434868 0.0017287885598789 0.4097953374770839 T T T
0.5001308316036941 0.0025183738457852 0.4085536380197692 T T T
0.7553638074650038 0.9992376350808302 0.4101389660637839 T T T
Cu(511)_C-C coupling_IS
1.00000000000000
10.0893001556000002 0.0000000000000000 0.0000000000000000
-1.2611738189999999 6.5532468031000004 0.0000000000000000
0.0000000000000000 0.0000000000000000 25.4918994904000016
Cu C O H
36 2 2 12
Selective dynamics
Direct
0.1296300059999993 0.0370399990000010 0.0392300000000034 F F F
0.1759299900000002 0.4074099899999979 0.0661599999999964 F F F
0.0185199989999987 0.1481500009999976 0.1200200039999970 F F F
0.2222199939999996 0.7777800129999974 0.0930899999999966 F F F
0.0648100029999981 0.5185199969999985 0.1469500090000011 F F F
0.1596495120623996 0.2432917038319272 0.2080187545130260 T T T
0.9915060476571209 0.9877829952691221 0.2613922483046305 T T T
0.1111099909999993 0.8888900199999981 0.1738799950000001 F F F
0.2031595303321238 0.6182900388324757 0.2306250602286612 T T T
0.3796299939999983 0.0370399990000010 0.0392300000000034 F F F
0.4259299900000002 0.4074099899999979 0.0661599999999964 F F F
0.2685200029999990 0.1481500009999976 0.1200200039999970 F F F
0.4722200169999979 0.7777800129999974 0.0930899999999966 F F F
0.3148100029999981 0.5185199969999985 0.1469500090000011 F F F
0.4047033055058407 0.2512919029353315 0.2040589999940692 T T T
0.2398744308226696 0.9680159016784791 0.2743613087601259 T T T
0.3611100030000003 0.8888900199999981 0.1738799950000001 F F F
0.4545825866742654 0.6205730965733558 0.2324172077200185 T T T
0.6296300180000003 0.0370399990000010 0.0392300000000034 F F F
0.6759299900000002 0.4074099899999979 0.0661599999999964 F F F
0.5185200029999990 0.1481500009999976 0.1200200039999970 F F F
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0.4976777857604665 0.9910054076895070 0.2637799182848218 T T T
0.6111099789999983 0.8888900199999981 0.1738799950000001 F F F
0.6990278012170591 0.6123756142061674 0.2326242479014517 T T T
0.8796300180000003 0.0370399990000010 0.0392300000000034 F F F
0.9259299900000002 0.4074099899999979 0.0661599999999964 F F F
0.7685200029999990 0.1481500009999976 0.1200200039999970 F F F
0.9722199460000027 0.7777800129999974 0.0930899999999966 F F F
0.8148099559999977 0.5185199969999985 0.1469500090000011 F F F
0.9058404303457800 0.2531576315020811 0.2026341039093722 T T T
0.7472931584818148 0.9770819762113917 0.2622533841200969 T T T
0.8611099319999980 0.8888900199999981 0.1738799950000001 F F F
0.9542856272694384 0.6156862053442077 0.2312478239878369 T T T
0.4953744820682429 0.1478940642847879 0.3302631247208797 T T T
0.2130371917800571 0.9328509946643962 0.3483370668467184 T T T
0.5095956303741672 0.0770050312108453 0.3734020826381083 T T T
0.1837371169599619 0.9098410685489308 0.3917545939513256 T T T
0.0523611683267970 0.4167459600807305 0.2283050470575513 T T T
0.3070630711251792 0.4232889005050465 0.2385707287181933 T T T
0.5517947508792745 0.4167171313391757 0.2313504833532757 T T T
0.8063604219466060 0.4242088517105280 0.2385377425698248 T T T
0.0916428225582910 0.7508699826016213 0.2662637206765901 T T T
0.3519421913726284 0.8067803290669981 0.2542533899640033 T T T
0.6031218086161542 0.7614353427965893 0.2713641803817987 T T T
0.8494916445571591 0.7965051326181506 0.2416654580162821 T T T
0.1386402834884613 0.1479759454916231 0.2709794845215711 T T T
0.4974857488931607 0.3157668343434364 0.3254977785788713 T T T
0.6483775411828639 0.1481205464763261 0.2687621925163268 T T T
0.8776350674212674 0.0497980179661698 0.3032660512575301 T T T
Cu(511)_C-C coupling_TS
1.00000000000000
10.0893001556000002 0.0000000000000000 0.0000000000000000
-1.2611738189999999 6.5532468031000004 0.0000000000000000
0.0000000000000000 0.0000000000000000 25.4918994904000016
Cu C O H
36 2 2 12
Selective dynamics
Direct
0.1296300059999993 0.0370399990000010 0.0392300000000034 F F F
0.1759299900000002 0.4074099899999979 0.0661599999999964 F F F
0.0185199989999983 0.1481500009999976 0.1200200039999970 F F F
0.2222199939999996 0.7777800129999974 0.0930899999999966 F F F
0.0648100029999981 0.5185199969999985 0.1469500090000011 F F F
0.1566529178153610 0.2436757528512477 0.2070519873309136 T T T
0.9917899486620646 0.9888545964403963 0.2633620964692662 T T T
0.1111099909999993 0.8888900199999979 0.1738799950000001 F F F
0.2017532036679961 0.6131186242864882 0.2310499219222298 T T T
0.3796299939999983 0.0370399990000010 0.0392300000000034 F F F
0.4259299900000002 0.4074099899999979 0.0661599999999964 F F F
0.2685200029999990 0.1481500009999976 0.1200200039999970 F F F
0.4722200169999979 0.7777800129999974 0.0930899999999966 F F F
0.3148100029999981 0.5185199969999985 0.1469500090000011 F F F
0.4043677849389016 0.2484719592934360 0.2038817067536364 T T T
0.2350509209239578 0.9694716222951846 0.2655404867155220 T T T
0.3611100030000002 0.8888900199999979 0.1738799950000001 F F F
0.4543118253343504 0.6134736797234849 0.2326486528924800 T T T
0.6296300180000003 0.0370399990000010 0.0392300000000034 F F F
0.6759299900000001 0.4074099899999979 0.0661599999999964 F F F
0.5185200029999990 0.1481500009999976 0.1200200039999970 F F F
0.7222199939999996 0.7777800129999974 0.0930899999999966 F F F
0.5648099559999977 0.5185199969999985 0.1469500090000011 F F F
0.6562629016296910 0.2491387067581794 0.2058290558718447 T T T
0.5028446834428510 0.9793174314913717 0.2633998111367805 T T T
0.6111099789999983 0.8888900199999979 0.1738799950000001 F F F
0.7002470782481814 0.6177772215380744 0.2313660777996929 T T T
0.8796300180000003 0.0370399990000010 0.0392300000000034 F F F
0.9259299900000001 0.4074099899999979 0.0661599999999964 F F F
0.7685200029999990 0.1481500009999976 0.1200200039999970 F F F
0.9722199460000026 0.7777800129999974 0.0930899999999966 F F F
0.8148099559999977 0.5185199969999985 0.1469500090000011 F F F
0.9051866767014777 0.2540911952178940 0.2026739268822192 T T T
0.7494605606297375 0.9823134358026312 0.2621470687377820 T T T
0.8611099319999979 0.8888900199999979 0.1738799950000001 F F F
0.9560036700401405 0.6195542651810043 0.2320033654828219 T T T
0.4852228464615549 0.1718364540437476 0.3338985797180062 T T T
0.3235603000637886 0.9529526231789587 0.3327802966792390 T T T
0.5524403487668179 0.1803019102330236 0.3735454389113732 T T T
0.3166596890879183 0.8433002886638410 0.3696005226954996 T T T
0.0519691919311556 0.4169423786325168 0.2283895064111934 T T T
0.3062976672869566 0.4220595530862335 0.2393797311364565 T T T
0.5526484396428514 0.4177654012483127 0.2311558363074333 T T T
0.8055925299318770 0.4227787942893363 0.2356140877220502 T T T
0.0973084957401164 0.7494728711810185 0.2702361910437551 T T T
0.3524845470510822 0.8071568234961222 0.2439951304216056 T T T
0.5940149213977099 0.7615668357395887 0.2714414944760449 T T T
0.8501765591386352 0.7939510311498700 0.2454796633070811 T T T
0.1380951605767916 0.1489750287242909 0.2722823372258790 T T T
0.4529769300739765 0.3079495431475370 0.3156851282233349 T T T
0.6451263744443183 0.1497513095659610 0.2697266920221576 T T T
0.8777515236029314 0.0627947482783325 0.3029263666101917 T T T
Cu(511)_C-C coupling_FS
1.00000000000000
10.0893001556000002 0.0000000000000000 0.0000000000000000
-1.2611738189999999 6.5532468031000004 0.0000000000000000
0.0000000000000000 0.0000000000000000 25.4918994904000016
Cu C O H
36 2 2 12
Selective dynamics
Direct
0.1296300059999993 0.0370399990000010 0.0392300000000034 F F F
0.1759299900000002 0.4074099899999979 0.0661599999999964 F F F
0.0185199989999987 0.1481500009999976 0.1200200039999970 F F F
0.2222199939999996 0.7777800129999974 0.0930899999999966 F F F
0.0648100029999981 0.5185199969999985 0.1469500090000011 F F F
0.1572715534177185 0.2482782799974085 0.2068337025945398 T T T
0.9943980109874584 0.9826982740754623 0.2615130794258798 T T T
0.1111099909999993 0.8888900199999981 0.1738799950000001 F F F
0.2018916300907364 0.6198537400513242 0.2317969838153147 T T T
0.3796299939999983 0.0370399990000010 0.0392300000000034 F F F
0.4259299900000002 0.4074099899999979 0.0661599999999964 F F F
0.2685200029999990 0.1481500009999976 0.1200200039999970 F F F
0.4722200169999979 0.7777800129999974 0.0930899999999966 F F F
0.3148100029999981 0.5185199969999985 0.1469500090000011 F F F
0.4051724732416082 0.2486129732821724 0.2045901818660869 T T T
0.2465699431209795 0.9791087166539743 0.2681321317608982 T T T
0.3611100030000003 0.8888900199999981 0.1738799950000001 F F F
0.4512794847463970 0.6118533631229213 0.2324957913916255 T T T
0.6296300180000003 0.0370399990000010 0.0392300000000034 F F F
0.6759299900000002 0.4074099899999979 0.0661599999999964 F F F
0.5185200029999990 0.1481500009999976 0.1200200039999970 F F F
0.7222199939999996 0.7777800129999974 0.0930899999999966 F F F
0.5648099559999977 0.5185199969999985 0.1469500090000011 F F F
0.6558115446307204 0.2505406050435923 0.2072064767997780 T T T
0.4998268948120674 -0.0250508478556942 0.2583624691295315 T T T
0.6111099789999983 0.8888900199999981 0.1738799950000001 F F F
0.6985619708671889 0.6174607093851366 0.2318457936803465 T T T
0.8796300180000003 0.0370399990000010 0.0392300000000034 F F F
0.9259299900000002 0.4074099899999979 0.0661599999999964 F F F
0.7685200029999990 0.1481500009999976 0.1200200039999970 F F F
0.9722199460000027 0.7777800129999974 0.0930899999999966 F F F
0.8148099559999977 0.5185199969999985 0.1469500090000011 F F F
0.9059895554116815 0.2534450935708450 0.2033622025857338 T T T
0.7492967389247092 0.9845953395695841 0.2627621892441694 T T T
0.8611099319999980 0.8888900199999981 0.1738799950000001 F F F
0.9542873822433626 0.6151411434620641 0.2321128307575642 T T T
0.4242964607975417 0.0359440699485894 0.3590997967884600 T T T
0.2769201635520112 0.0260594051052930 0.3461850030602818 T T T
0.4623905311788371 0.8977532340793739 0.3833981769952106 T T T
0.1859131005617020 0.0297067581794383 0.3769321544412511 T T T
0.0515183977948796 0.4177449376225277 0.2321736089802819 T T T
0.3037670126861964 0.4222193951552713 0.2376654477148864 T T T
0.5512280872262596 0.4176900759369414 0.2345823702023418 T T T
0.8041740838903897 0.4214316628467213 0.2366270978668900 T T T
0.0915178870736223 0.7655956751516050 0.2679619453389248 T T T
0.3507922168687959 0.7985159030177448 0.2588707702236918 T T T
0.5999077726981267 0.7685011565057888 0.2686324070019541 T T T
0.8482962479234756 0.7946872639908785 0.2443934661491828 T T T
0.1405715079808078 0.1462644503597281 0.2701815833680999 T T T
0.4940496169941802 0.1646322535410346 0.3396326668051461 T T T
0.6400662641702509 0.1436021462124409 0.2727792724931863 T T T
0.8827784662840940 0.0649322134008274 0.3009232096914133 T T T