MSREACT Example 1
An example for generating EI-MS fragments for an organic molcecule.
Generating EI-MS fragments for an organic molecule
.
We want to investigate the fragmentation reactions of 2-pentanone in an EI-MS experiment. Therefore, we provide the lowest conformer found by CREST at charge +1 as input <2-pentanone.xyz>. We only want to get unique fragments so we use the -msmolbar flag to sort out duplicates with molbar. Before starting crest, we should make sure that molbar is properly installed and can be executed globally.
crest 2-pentanone.xyz --msreact --chrg 1 --msmolbar --T 16
16
C -2.34614616903181 -0.26139981237974 0.03972435255437
C -0.90265426900965 0.16713879598634 0.07214306075737
H 3.13894651505160 0.68926301157066 -0.22533050395894
H 1.58213306832395 1.44468134649552 0.13397058679501
H 2.31198298883191 0.34054062673207 1.30926435186944
H -2.96632805556440 0.58018228681505 0.34961658910945
H -2.58229333153485 -0.51938478152357 -0.99470824301870
H -2.52042190114062 -1.12928180605475 0.67204285476481
C 0.09812745309293 -0.99127985082607 0.16802803012272
H 1.33998659410942 -0.41648096348066 -1.50032615838445
O -0.55437809775926 1.30106663961068 0.03389469774781
C 1.45374478509427 -0.63089935935258 -0.42931185442247
H 0.18256446259204 -1.19862769043612 1.24115726447387
H -0.31584225133924 -1.87740991564337 -0.31840418523138
C 2.16451071462129 0.51959452285630 0.24072734980703
H 2.07935129336244 -1.53273554876978 -0.35452988768595
16
-19.39573 p1
C -1.9203993677 -0.0198290285 -0.5487125350
C -0.7902860221 -0.0088028762 0.4945373248
H 1.4715704060 1.3695641680 -1.1082980500
H 2.0421939078 1.1303563060 0.5298947479
H -1.2650470960 0.0928467543 1.4742350540
H -2.4575955771 0.9291659161 -0.5163618766
H -1.5161067639 -0.1462024133 -1.5545073821
H -2.6179175669 -0.8273025379 -0.3352562096
C 0.1327688171 -1.2358179464 0.3992500022
H 1.2133067583 -0.9709233119 -1.4710105505
O 0.0256426586 1.1132158509 0.3015253642
C 1.3248729136 -0.7297916992 -0.4081789066
H 0.4500512836 -1.5374971497 1.4026829572
H -0.3544376251 -2.0982430523 -0.0556032918
C 1.2831303255 0.7825587846 -0.1940765320
H 2.2684310410 -1.1736902362 -0.0874019610
16
-19.38425 p2
C -2.3314400779 -0.2839051713 0.0098904391
C -0.8860525871 0.0436422492 0.0496880370
H 3.3083057299 0.3234802742 -0.2280611950
H 1.9118474688 1.1408434892 -0.8923796227
H 2.1148282677 0.9547961808 0.8806017962
H -2.8910602966 0.5920128993 -0.3190264395
H -2.5493951892 -1.1365725376 -0.6271702274
H -2.6840448579 -0.5198568839 1.0181784906
C 0.0658752741 -0.9486799477 -0.1094806884
H 1.8495487189 -1.3968544528 -1.0745116859
O -0.6521989425 1.3128168180 0.2551881738
C 1.5380386389 -0.8719237492 -0.1564544481
H 0.2753483604 1.5878959485 0.3221537163
H -0.3260540708 -1.9508965688 -0.2255153807
C 2.2363925500 0.4738186699 -0.0917456495
H 1.9217439179 -1.5222176710 0.6472579860
16
-19.37786 p3
C -2.2983540000 -0.3061860681 -0.0717385487
C -0.9887885158 0.0402992037 0.0742415059
H 3.1641983664 0.5523741087 -0.4211428521
H 1.7380983045 1.3212099635 0.2774718767
H 2.5636451506 0.0357537038 1.1587219110
H -1.2698763578 1.9603167563 0.0482474624
H -3.0761400077 0.4363358603 -0.1578699289
H -2.6079179459 -1.3353548670 -0.1020366758
C 0.0890844567 -0.9959539861 0.2136910145
H 1.1563086791 -0.3225651533 -1.5383096125
O -0.5710164732 1.2905289385 0.1199154752
C 1.3914093695 -0.6582125990 -0.5215582013
H 0.3066873720 -1.1066925642 1.2837838198
H -0.2945813263 -1.9563256676 -0.1356531789
C 2.2613737768 0.3689784360 0.1635246169
H 1.9649714459 -1.5872955276 -0.6264972989
16
-19.37463 p4
C -2.2553625032 0.1377755386 -0.0696855122
C -0.8988929704 -0.4348782315 0.1424737631
H 3.2970686692 1.1388605847 -0.4329809383
H 1.9203509715 1.6893429365 -1.4107073043
H 2.0274303758 2.1488646642 0.2853012296
H -2.1816124697 1.1989885705 -0.3068084593
H -2.7571910350 -0.3723909662 -0.8951141688
H -2.8807936897 0.0016110363 0.8133458513
C -0.7299512127 -1.7248574308 0.5750619210
H 1.6813353911 -0.7345711269 -0.7183063487
O 0.0671109379 0.4152392264 -0.1292467473
C 1.4461535512 0.1003996346 -0.0399759142
H 0.2318928998 -2.1823365145 0.7464820586
H -1.5972483109 -2.3360596300 0.7637871374
C 2.2282109927 1.3405590929 -0.4213412385
H 1.6939939044 -0.2202723751 0.9838323637
16
-19.36053 p5
C -2.2668433735 -0.2132182283 0.3861260618
C -0.8975601240 0.0589206315 -0.0747527504
H 2.8848262600 0.9809213209 0.0538068200
H 1.5919794261 0.7954046399 1.2846254411
H 2.9461609668 -0.3276991969 1.1795708193
H -2.5619980743 0.5222693637 1.1386211776
H -2.9698136690 -0.0666992006 -0.4395847244
H -2.3868242025 -1.2163182149 0.7816396845
C 0.1246846628 -1.0268122508 -0.1087234881
H 0.2381547395 1.4717363116 -0.8126014527
O -0.6526926271 1.2709262175 -0.4649478097
C 1.5249938487 -0.6013443844 -0.3375064568
H 0.0593193282 -1.5567011935 0.8553600728
H -0.1897530086 -1.7563034262 -0.8661836923
C 2.2429049014 0.2735687783 0.5848462272
H 2.0712981501 -1.0404283336 -1.1570977155
16
-19.35517 p6
C -2.2500819601 -0.1674713168 0.3044391232
C -1.1566383135 -0.5208998834 -0.3856610464
H 2.4190286056 1.1581717093 0.1574056659
H 0.6992054523 1.9262769747 -1.0829202290
H 1.2244238726 0.7786069710 1.4276024879
H -2.3875063345 -0.4278423856 1.3459453211
H -1.0716850978 -0.2679871053 -1.4343496538
H -3.0519958690 0.3968341264 -0.1470433913
C -0.0207567972 -1.2987176425 0.1722890786
H 1.5053334718 -0.6987316002 -1.2434060978
O 0.4287345418 1.5645400625 -0.2265130405
C 1.3391988361 -0.6888812159 -0.1621591528
H -0.1285482076 -1.4130004983 1.2554195191
H -0.0520272153 -2.3048118646 -0.2689453073
C 1.4088150296 0.7694434135 0.3456542752
H 2.1348745672 -1.2636347145 0.3140992575
16
-19.35240 p7
C -2.2810179858 -0.4251330167 0.1582333379
C -0.9340219044 0.1376814329 -0.3136014959
H 3.5201457663 0.1522221065 -0.3461194609
H -0.6968082664 2.1174570042 -0.3452880504
H 2.5976388410 0.1097943996 1.2336526037
H -2.3130627830 -0.4745549453 1.2481194676
H -3.0828301046 0.2419742703 -0.1621133220
H -2.4544463415 -1.4166262780 -0.2540673031
C 0.2101234720 -0.8200860729 0.1530857856
H -0.9317993207 0.1985528369 -1.4105590454
O -0.7174173263 1.3766029936 0.2741286616
C 1.5056782868 -0.4846687600 -0.4869981373
H 0.2879772347 -0.7446705823 1.2412866041
H -0.0751676384 -1.8407671945 -0.1180805176
C 2.5897054843 -0.0509389919 0.1642563187
H 1.5420428353 -0.6147881058 -1.5651485135
16
-19.34988 p8
C -2.3213894802 -0.2848514809 -0.0402491140
C -0.9047290817 0.0815007650 0.0740154343
H 3.3473180814 0.4836624677 -0.2003584494
H 0.2998647403 1.5904668842 0.1654708574
H 2.1040809904 0.7393551367 1.1382390262
H -2.9574907803 0.5646473814 0.1997313979
H -2.5434214912 -0.5846883037 -1.0693797610
H -2.5654815767 -1.1392550365 0.5895669545
C 0.1394870943 -0.9705647408 0.1652426891
H 1.3378865054 -0.3482464481 -1.5456405739
O -0.6406677456 1.3485030052 0.1059277765
C 1.4902136953 -0.6488710175 -0.4973964157
H 0.3120757266 -1.1811847220 1.2300904000
H -0.2625499741 -1.8927123499 -0.2597763215
C 2.3554104112 0.3085033619 0.1855259244
H 2.0530245436 -1.5929479959 -0.5845029329
16
-19.33599 p9
C -2.0027160694 0.0441941540 -0.4299215231
C -0.7595835933 -0.7409973087 0.0579264281
H 3.2384974052 0.9322219010 -0.6880981541
H 2.1377797317 2.1752943518 -1.2042693874
H 2.2315885528 1.7847317753 0.5273534243
H -2.2921477301 0.7892146933 0.3082850546
H -1.7774613662 0.5428113413 -1.3708917420
H -2.8311043183 -0.6419375393 -0.5821197235
C -1.0437926003 -1.3697411084 1.3507932484
H 1.1944467609 -0.2287149913 -1.5772945130
O 0.3141897519 0.2021857990 0.2273241015
C 1.2107098824 0.3716596174 -0.6678103373
H -0.7650479528 -0.8767839618 2.2670050873
H -1.6136539423 -2.2788830488 1.3888523261
C 2.2585113421 1.3653618206 -0.4759764958
H -0.4959503541 -1.4806909750 -0.7111955862
16
-19.32901 p10
C -2.2412760000 0.0257401486 -0.0322973157
C -0.7826377149 -0.0287440092 0.0221496631
H 4.5004373292 1.2214813160 -0.5358954317
H 1.7940136612 1.3548759847 -0.7552168144
H 1.6772016775 1.1607887257 1.0052599363
H -2.6019770454 1.0447324962 0.0948671821
H -2.5893834691 -0.3441303560 -1.0016655499
H -2.6840689956 -0.6311027829 0.7175866423
C 0.0415957867 -1.2571892609 0.1259969504
H 1.8176857303 -1.0009301208 -1.1013061507
O -0.0872119645 1.0446459297 -0.0159155852
C 1.4679679606 -0.7394502905 -0.1023238669
H -0.0853055078 -1.6951526165 1.1225233903
H -0.2680699232 -2.0252922190 -0.5844718432
C 1.3167365055 0.7810470696 0.0432953505
H 2.1785976737 -1.1463780769 0.6138695760
16
-19.32692 p11
C -2.7524307858 0.0323882377 0.0344203286
C -1.3007244162 -0.1897792373 0.2299564761
H 2.6089913643 1.8205163906 -0.3754919111
H 0.4237780482 0.6519238145 -0.0074376453
H 3.0145912192 0.7315082085 1.0348143185
H -2.9745793886 1.0987977439 0.0395174273
H -3.0568198561 -0.3587602441 -0.9413087806
H -3.3406491621 -0.4839853205 0.7899946304
C -0.8012983020 -1.3613010366 0.7338496162
H 2.5093532217 -0.1583092457 -1.8780689265
O -0.5301432275 0.8157896145 -0.1273360783
C 2.7180145403 -0.2425467312 -0.8184092051
H 0.2564296496 -1.5151323787 0.8754745193
H -1.4550403094 -2.1681721918 1.0131375612
C 2.7660033365 0.8111918533 -0.0167054580
H 2.9271385231 -1.2468414175 -0.4730381092
16
-19.32267 p12
C -3.4697677829 0.4268427196 0.0702424482
C -2.0811785381 0.5486062591 -0.0221662407
H 3.7020599128 0.8523263526 -0.4910732451
H 2.1387350317 1.2506002246 0.2176667293
H 3.3154444650 0.3184832116 1.1415989337
H -3.9190887166 1.3678704012 0.4114761527
H -3.9033231571 0.1780277920 -0.9052687627
H -3.7447685118 -0.3597588340 0.7839142332
C 1.2020623429 -1.3516105987 0.3120434245
H 2.0466177468 -0.6793523927 -1.4731880959
O -0.9345829589 0.6387542055 -0.0956157271
C 2.3255113029 -0.8052064180 -0.4157259789
H 0.8793104453 -0.9226264278 1.2431154807
H 0.7040955239 -2.2362574183 -0.0426940717
C 2.9049075766 0.4824335796 0.1475678544
H 3.1114181396 -1.5799054326 -0.4636283533
16
-19.30533 p13
C -2.4320876707 -0.2717061910 -0.2306000518
C -1.3435186611 -1.0103294630 0.2376453129
H 2.5954301313 0.8504773058 0.2492995737
H 1.2554880137 2.1174372081 -1.1082912614
H 1.2282901821 0.7762555079 1.3727042959
H -2.3279906855 0.7918950268 0.0396766563
H -2.5185392779 -0.3287063346 -1.3262535960
H -3.3814801436 -0.6303879758 0.1880420695
C -0.0042715095 -1.3716585598 0.4147673408
H 0.7049953193 -0.3281259285 -1.3719176723
O 0.9148415483 1.9245825300 -0.2243238616
C 1.0718071356 -0.5433218191 -0.3680478893
H 0.2535662820 -1.3654511346 1.4855433118
H 0.1057492588 -2.4274686297 0.1113535732
C 1.5012478221 0.7788381238 0.3134073577
H 1.9435208922 -1.1902323191 -0.4546477550
16
-19.30382 p14
C -1.8735110986 -0.1598568940 0.7704405001
C -0.9150195303 0.0015420217 -0.4624561761
H 2.5374391323 1.1370670760 0.1241851259
H 0.4842142943 1.3272274591 -0.0686306391
H 1.4841914379 0.7413604481 1.5794930835
H -1.3190819240 -0.0311180977 1.6973922752
H -2.6299620037 0.6189667034 0.7029646195
H -2.3542820209 -1.1327910917 0.7604689671
C 0.0746153184 -1.0732955701 -0.3720958038
H 2.0941059842 -1.0167371176 -0.8828352154
O -0.4020154141 1.2689870562 -0.5464046437
C 1.4713001111 -0.8079440578 0.0043662842
H -0.2422366851 -2.0903485180 -0.5416248845
H -1.5573027191 -0.1380023582 -1.3518769374
C 1.7567772145 0.5305199542 0.5556640350
H 1.7574366281 -1.5768848302 0.7443154859
16
-19.30326 p15
C -2.1049676155 -0.1649961904 -0.5550328462
C -0.9483696061 -0.4549627723 0.3170027970
H 3.1460080102 0.3997439489 -1.1378102769
H 2.6615142443 1.8670803982 -0.3091381843
H 2.7406985439 0.3542080604 0.5900354948
H -2.4608357322 0.8513288433 -0.3849264774
H -1.8373812387 -0.2489522962 -1.6093910635
H -2.9142876840 -0.8603034953 -0.3535579135
C -0.7159971514 -1.4688395920 1.1304198795
H 0.7197333921 0.4289716246 -1.7547257113
O 0.0722433483 0.6323614082 0.2317925663
C 1.0949018884 0.4836088959 -0.7488913372
H 0.1837083387 -1.5786953566 1.7116834163
H -1.4406927002 -2.2574562875 1.2268459446
C 2.4714034007 0.7856620486 -0.3763181172
H 0.4741077667 0.7719588262 1.1159632122
16
-19.30324 p16
C -1.9643635491 -0.1454801135 -0.5786000593
C -0.8698365831 -0.0311537353 0.5435809233
H 1.7349189736 1.0578977586 -1.4801721116
H 0.4997033475 1.3124119302 0.1040300599
H 2.4883732311 1.0508210373 0.1975037267
H -2.6915595434 0.6444578332 -0.4027889035
H -1.5161508637 0.0016938504 -1.5587023652
H -2.4608149952 -1.1094655807 -0.5386085316
C 0.1013430564 -1.0891869694 0.2696641681
H 1.4272789700 -1.3352541206 -1.3054336412
O -0.3640205280 1.2375313395 0.6258687825
C 1.4170882911 -0.8140608039 -0.3311547790
H -1.4031728404 -0.2249614331 1.4932416465
H -0.2001577252 -2.1171790927 0.3983225085
C 1.7973189410 0.6044470575 -0.5019958794
H 2.1616037168 -1.3427558156 0.2898287132
16
-19.30099 p17
C -4.1142751650 0.6665811873 -0.5031552184
C -0.2625177949 -0.1646622131 0.2189115522
H 3.6735586123 0.7104924692 -0.4118228278
H 2.1181687515 1.4350271944 -0.0212084982
H 3.0252199585 0.5553848938 1.2150895538
H -3.9575726806 1.7216517344 -0.4023286453
H -4.0844519810 0.2123102128 -1.4733062494
H -4.3845826049 0.0816332637 0.3530614886
C 0.7942739125 -1.0135288280 0.5620843052
H 1.8477956890 -0.6982474195 -1.3253289179
O -1.1067271241 0.5287099175 -0.1235396535
C 2.0884718774 -0.7228639437 -0.2616585094
H 1.0220344292 -0.9081773464 1.6321485935
H 0.4784948822 -2.0529028408 0.3912223847
C 2.7581004802 0.5724602669 0.1594962719
H 2.7662092858 -1.5609461956 -0.0899413553
16
-19.29347 p18
C -1.8383415124 -0.1585779301 -0.6687155690
C -0.9500458824 -0.0061902539 0.4790912972
H 2.1157557148 1.1584150286 -1.2590470661
H 0.2890231351 1.4560177688 0.0252016084
H 2.2833645002 0.7742171364 0.5393514845
H -1.5498802767 -0.2200772284 1.3904840731
H -2.0050042870 0.6624489700 -1.3495713015
H -2.3872251527 -1.0735737244 -0.8105206456
C 0.1878590554 -1.0836758081 0.5027030405
H 0.7197829115 -0.8258301724 -1.5999517345
O -0.4447970558 1.2646889781 0.6541453910
C 1.1853265538 -0.7436322221 -0.6138795791
H 0.6790372785 -1.0382096682 1.4755847790
H -0.2350910040 -2.0763044094 0.3613597612
C 1.8500151702 0.5342315424 -0.4204035695
H 1.9693748926 -1.5201234187 -0.5624223875
16
-19.29344 p19
C -3.5973486340 0.0981276838 0.1122434708
C -2.2309494541 -0.4159566768 0.5237216570
H 5.5804765390 1.7279531689 -1.5488067771
H 3.9400200813 2.1479811975 -1.3061906031
H 4.9755042783 1.7311847082 0.1200260316
H -3.5103350560 1.1102267966 -0.2757588741
H -3.9935551011 -0.5550790430 -0.6655751875
H -4.2752271111 0.0772432184 0.9630852974
C -2.2283794565 -1.6365621668 1.2429012370
H 3.9524533964 -0.2221631499 -2.0378785027
O -1.2149086859 0.1974496996 0.2316662817
C 4.3876159499 0.1092193373 -1.1075500660
H -1.2912815161 -2.0422456872 1.5861550547
H -3.1422148092 -2.1622545867 1.4562681866
C 4.7158146202 1.4836359815 -0.9068157341
H 4.5756131115 -0.6389345542 -0.3540199922
16
-19.28633 p20
C -2.3064510223 -0.2935703106 0.2316341300
C -0.8406840997 0.2342446552 0.2241972607
H 3.3049133769 0.4621729747 0.5006836879
H -0.6308954107 0.4638168639 1.2962608946
H 1.9417212879 0.0963091851 1.6824489167
H -2.9602227985 0.4909619585 0.6125923226
H -2.6209211216 -0.5219620455 -0.7875178709
H -2.3829272315 -1.1796495961 0.8552161901
C 0.1462068662 -0.9549831778 -0.1436948056
H 1.4793123349 0.3962475243 -1.1843023630
O -0.6507943876 1.2719943437 -0.5147218652
C 1.5428743178 -0.4170729821 -0.4299728364
H 0.1482331952 -1.6788065370 0.6700978027
H -0.2474755987 -1.4352489065 -1.0428788581
C 2.3100479668 0.0782355835 0.6676339017
H 2.1460974775 -1.1604202715 -0.9836869472
16
-19.28607 p21
C -2.3536922058 -0.2937212350 0.0055427168
C -0.8924914984 0.0952310083 0.0130111990
H 3.1580794035 0.5664929575 -0.2244177735
H 1.5276113053 1.3521065029 -0.3576005103
H 2.0887781682 0.7482028814 1.2675377098
H -2.9678468253 0.6018418975 -0.0550292000
H -2.5698131418 -0.9472453101 -0.8374478615
H -2.5820950132 -0.8288955909 0.9268041574
C 0.0344041832 -0.9861384719 -0.0966430374
H 1.7315247357 -1.0520933437 -1.3032283980
O -0.5488310196 1.2660805062 0.1088137563
C 1.4939699531 -0.8256334409 -0.2438531435
H 2.1015873909 0.9540079812 2.2375608517
H -0.3616887560 -1.9873741122 -0.1706003283
C 2.1022244456 0.5100946092 0.0265792086
H 2.0049231585 -1.6278278422 0.3087611486
16
-19.27595 p22
C -2.3259913419 -0.2565058186 -0.0271690390
C -0.9129636333 0.1826484579 0.0846463998
H 3.0594427560 0.6868818695 -0.3699544844
H 1.4146702761 1.3300133336 0.0362790291
H 2.2845624708 0.4501224675 1.2199291376
H -2.9822004653 0.5299048064 0.3443822087
H -2.5553174107 -0.4089789750 -1.0838998743
H -2.5160562524 -1.1892923298 0.4990234055
C 0.1000872464 -1.0302742357 0.1086335042
H 3.1113089849 -2.1443971887 -2.0529132782
O -0.5325734180 1.3092589419 0.1531679506
C 1.4321759205 -0.6818818243 -0.3526429235
H 0.1103751342 -1.2618247941 1.1828153764
H -0.3309533291 -1.8767251038 -0.4254612640
C 2.1225141220 0.4752793932 0.1348644412
H 1.9029109657 -1.2791858843 -1.1658128859
16
-19.26206 p23
C -2.3872580991 -0.2870273935 0.0378224780
C -0.9137980270 -0.0581931091 -0.0044238458
H 3.4905550411 1.7982746191 -0.1492899351
H 1.7782207571 2.4959206504 0.0881590690
H 2.6758783953 1.7079407015 1.5172684341
H -2.9136966494 0.6645087214 0.0909069897
H -2.6827289690 -0.7903010909 -0.8851591812
H -2.6683338167 -0.9224745597 0.8747762534
C -0.0507562563 -1.3028197488 0.3189033074
H 0.9779436156 -1.1745857227 -1.6246791032
O -0.3877758507 0.9879976602 -0.2522085028
C 1.0416244868 -1.5167370553 -0.6041557483
H 0.3076155374 -1.2096862287 1.3518228211
H -0.6949020752 -2.1976720846 0.3081100245
C 2.6413384834 1.9877194502 0.4807996635
H 1.9387254452 -2.0288116539 -0.2966640615
16
-19.25628 p24
C -2.2766561980 -0.2456755170 -0.0049608234
C -0.9362811415 0.1622426375 0.0696925032
H 3.0816773564 0.6835861925 -0.2437515693
H 1.5142665570 1.3576414276 0.2348293655
H 2.3392077672 0.2065324665 1.2978634038
H -3.0268175582 0.4770948425 -0.2477404332
H -1.2859189862 -2.2502590765 -0.9632135969
H -2.5970912044 -1.2501649207 0.2040511855
C 0.1106087947 -0.9603415689 0.1640055013
H 1.2950517199 -0.3847510067 -1.5283328612
O -0.5449555121 1.3228320213 0.0602888617
C 1.4281346187 -0.6742017465 -0.4812836906
H 0.1818573012 -1.3497639149 1.1821936865
H -0.4789431300 -1.8893926065 -0.4808064800
C 2.1414706828 0.4568214661 0.2560446150
H 2.0588617667 -1.5702480865 -0.4537632383
16
-19.22329 p25
C -2.5930152127 -0.6050724513 -0.0688172605
C -1.1812590628 -0.3582034131 -0.0416719060
H 1.1271529491 2.1544391897 -0.8670022688
H 0.7549507255 2.4392355112 0.6782110267
H 1.8111505835 0.6146002558 1.4292661169
H -3.1475257986 0.2120918081 0.3988671845
H -2.9184711489 -0.6225529584 -1.1163684992
H -2.8849992238 -1.5573202352 0.3910829559
C -0.0524360060 -1.2279498559 0.1329501357
H 1.2375777327 -0.4297391346 -1.4168058851
O 0.7651767786 1.7661011798 -0.0387982373
C 1.3073302537 -0.6085483129 -0.3424657857
H 0.0422815570 -1.4688357269 1.2013711694
H -0.1953375731 -2.1819214762 -0.3947901782
C 1.6745733239 0.6302354217 0.3603600517
H 2.0941070069 -1.3414871861 -0.1688508340
╔════════════════════════════════════════════╗
║ ___ ___ ___ ___ _____ ║
║ / __| _ \ __/ __|_ _| ║
║ | (__| / _|\__ \ | | ║
║ \___|_|_\___|___/ |_| ║
║ ║
║ Conformer-Rotamer Ensemble Sampling Tool ║
║ based on the xTB methods ║
║ ║
╚════════════════════════════════════════════╝
Version 3.0pre, Di 27. Feb 18:07:37 CET 2024
commit (9967345) compiled by 'gorges@joey'
Cite work conducted with this code as
• P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192.
• S.Grimme, JCTC, 2019, 15, 2847-2862.
for works involving QCG cite
• S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme,
JCTC, 2022, 18 (5), 3174-3189.
• C.Plett, S. Grimme,
Angew. Chem. Int. Ed. 2023, 62, e202214477.
for works involving MECP screening cite
• P.Pracht, C.Bannwarth, JCTC, 2022, 18 (10), 6370-6385.
Original code
P.Pracht, S.Grimme, Universität Bonn, MCTC
with help from (alphabetical order):
C.Bannwarth, F.Bohle, S.Ehlert, G.Feldmann, J.Gorges,
S.Grimme, C.Plett, P.Pracht, S.Spicher, P.Steinbach,
P.Wesolowski, F.Zeller
Online documentation is available at
https://crest-lab.github.io/crest-docs/
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU Lesser General Public License (LGPL) for more details.
Command line input:
> crest 2-pentanone.xyz --msreact --chrg 1 -T 16 --msmolbar
--chrg 1
-T 16 (CPUs/Threads selected)
> Setting up backup calculator ... done.
----------------
Calculation info
----------------
> User-defined calculation level:
: xTB calculation via tblite lib
: GFN2-xTB level
: Molecular charge : 1
: Fermi temperature : 300.00000
: Accuracy : 1.00000
: max SCC cycles : 500
: Weight : 1.00000
========================================
| |
| MSREACT |
| automated MS fragment generator |
| |
| University of Bonn, MCTC |
========================================
S. Grimme, P. Pracht, J. Gorges.
Cite work conducted with this code as
Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann,
Johannes Gorges, Marcel Müller, Tim Neudecker, Christoph Plett, Sebastian Spicher, Pit Steinbach,
Patryk A. Wesolowski, and Felix Zeller J. Chem. Phys., 2024, submitted.
-------------------------
xTB Geometry Optimization
-------------------------
Input energy successfully calculated.
msinput is:,
LMO calculation ... done.
Protonation sides at atom positions: 11 2
Add attractive potential for H-shifts:
# of distortions 81
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81
done.
Detect fragments
Remaining structures: 78
Calling molbar for sorting out duplicates by molbar
sorted out 53 fragments accoding to topology check
number of products is now: 25
Calling CREGEN routine and sort out structures above energy window of 200.0000 kcal/mol
CREGEN> running RMSDs ... done.
reading product structures file crest_msreact_products.xyz
Remaining structures after cregen: 25
Detect fragments
writing isomers to "isomers.xyz" and fragmentpairs to "fragmentpairs.xyz"
writing products to "crest_msreact_products.xyz"
========================================================
number of printed structures: 25
directory | fragment type | rel. energy [kcal/mol]
fragmentpair: | sumformula | molecular mass
p1 isomer -9.34756891
p2 isomer -2.14258043
p3 isomer 1.86697294
p4 isomer 3.89151930
p5 isomer 12.73758939
p6 isomer 16.10644930
p7 isomer 17.84348965
p8 isomer 19.42084767
p9 isomer 28.13638323
p10 fragmentpair 32.51972516
p10f1 H9C5O1 85.12455
p10f2 H1 1.00794
p11 fragmentpair 33.82916173
p11f1 H6C3O1 58.07926
p11f2 H4C2 28.05323
p12 fragmentpair 36.49854311
p12f1 H3C2O1 43.04470
p12f2 H7C3 43.08779
p13 isomer 47.37567939
p14 isomer 48.32906081
p15 isomer 48.67965662
p16 isomer 48.69211896
p17 fragmentpair 50.10495027
p17f1 H3C1 15.03456
p17f2 H7C4O1 71.09793
p18 isomer 54.81903989
p19 fragmentpair 54.83785263
p19f1 H5C3O1 57.07132
p19f2 H5C2 29.06118
p20 isomer 59.30044273
p21 fragmentpair 59.46567225
p21f1 H9C5O1 85.12455
p21f2 H1 1.00794
p22 fragmentpair 65.81406637
p22f1 H9C5O1 85.12455
p22f2 H1 1.00794
p23 fragmentpair 74.53288381
p23f1 H7C4O1 71.09793
p23f2 H3C1 15.03456
p24 fragmentpair 78.15987602
p24f1 H9C5O1 85.12455
p24f2 H1 1.00794
p25 isomer 98.86011463
========================================================
Number of generated isomers: 16
Number of generated fragmentpairs: 9
-----------------
Wall Time Summary
-----------------
CREST runtime (total) 0 d, 0 h, 0 min, 16.607 sec
------------------------------------------------------------------
MSREACT ... 0 min, 16.526 sec ( 99.513%)
I/O and setup ... 0 min, 0.081 sec ( 0.487%)
------------------------------------------------------------------
* wall-time: 0 d, 0 h, 0 min, 16.607 sec
* cpu-time: 0 d, 0 h, 0 min, 11.144 sec
* ratio c/w: 0.671 speedup
------------------------------------------------------------------
* Total number of energy+grad calls: 1
CREST terminated normally.
CREST produces 25 unique products and writes them sorted according to their relative energy to the file crest_msreact_products.xyz. Additionally, isomers are written to isomers.xyz, fragmentpairs to fragmentpairs.xyz.