MSREACT Example 2
An example for generating isomers for an organic molcecule.
Generating structural isomers of benzene
We want to generate structural isomers of benzene. Therefore, we provide
Note: Note that the number of optimizations increases rapidly with the number of
msnshifts2 as for each atom displacement, all atom pairs are elongated in a separate geometry optimization. This option should only be used if a very extensive search for structures is desired.crest benzene.xyz --msreact --msnshifts 5000 --msnshifts2 50 --msmolbar --msiso --T 28
12
C -0.75958 1.16573 -0.00756
C 0.63329 1.24740 -0.02467
C 1.39696 0.07464 -0.02775
C 0.75855 -1.16520 -0.00736
C -0.63581 -1.24862 -0.02973
C -1.39750 -0.07772 -0.03246
H -1.32293 2.02983 0.02372
H 1.32168 -2.02943 0.02457
H 1.09830 2.16864 -0.03501
H 2.42749 0.12699 -0.04502
H -1.10042 -2.17001 -0.04415
H -2.42795 -0.13055 -0.05280
12
-15.83263 p1
C 0.2680583360 1.5407072863 0.0068739830
C 1.4159120834 0.6673595645 0.0019030408
C 0.9860109615 -0.6183725309 -0.0093638561
C -0.4704162641 -0.6101210809 -0.0067708543
C -1.2759819054 -1.6843701978 0.0053832555
C -0.8597760090 0.7915601646 -0.0083274791
H 0.3280247266 2.6150190949 0.0166406413
H -0.8785891988 -2.6903478363 0.0480410250
H 2.4352878497 1.0034558805 0.0118787789
H 1.5766894873 -1.5128510811 0.0029391553
H -2.3461311968 -1.5855768105 0.0564313894
H -1.8756155034 1.1364205855 -0.0131722639
12
-15.79787 p2
C -0.1612542758 1.0368852116 0.2727369791
C 1.2557469481 0.5910658998 0.1631878082
C 1.2001334554 -0.6962705877 -0.1684844123
C -0.2488996376 -1.0193852136 -0.2675992135
C -1.0121962707 -0.1400789319 0.7040856683
C -0.9971159093 0.2256150991 -0.7024006362
H -0.4222028170 2.0565829315 0.5241048033
H -0.5990872666 -2.0067682838 -0.5253125350
H 2.1081298049 1.2242835769 0.3213703839
H 1.9917733292 -1.3983629543 -0.3459294182
H -1.7697315632 -0.3038013025 1.4409718295
H -1.7427985220 0.4539063916 -1.4333913595
12
-15.78420 p3
C 1.0059776078 1.7420350911 -0.0626846713
C 0.5897016062 0.4872484400 0.0126122318
C 1.2043814179 -0.8491743419 0.0508646583
C 0.0056126304 -1.4756546796 -0.0462472379
C -0.7370863417 -0.2043063202 -0.0189100347
C -2.0021335881 0.1708371391 0.0647782272
H 0.3083216721 2.5536410520 -0.1886629851
H -0.2978814989 -2.4999757515 -0.1286491343
H 2.0504383108 1.9986083748 -0.0550234216
H 2.2263221201 -1.1754183581 0.1137765412
H -2.8064129607 -0.5469400830 0.0725991172
H -2.2726530638 1.2074381736 0.1810364622
12
-15.78111 p4
C 0.1842512120 0.9826708082 -0.3451323696
C 1.5005764208 0.6341141155 0.4742670204
C 0.8609863932 -0.3487269926 -0.3596420315
C -0.0529755588 -1.3192407478 0.0206204960
C -1.3213047746 -0.7098390889 0.1137799049
C -1.1839979332 0.6528002952 -0.0026146004
H 1.5150453316 0.4844678908 1.5495735539
H 0.1618287540 -2.3549979765 0.2079719898
H 2.3317833006 1.2180906388 0.1065945572
H 0.3621122441 1.8038996238 -1.0177519211
H -2.2334693935 -1.2284013752 0.3554414141
H -1.9887749372 1.3665221400 -0.0254520866
12
-15.78019 p5
C -0.0005526292 1.4316108589 0.2722454492
C 0.6924197599 0.3595495889 -0.5433739179
C 1.1764087137 -0.8178583681 0.2701230763
C -0.0038620794 -1.4280634978 0.2749767944
C -0.6885685968 -0.3585872178 -0.5460773204
C -1.1764020098 0.8142372091 0.2736396662
H 0.3833004706 2.3355479932 0.7068422932
H -0.3912535735 -2.3326464764 0.7187366370
H 2.1303563732 -1.0176177098 0.7121845774
H 1.2361909489 0.6463637286 -1.4354485790
H -1.2195428209 -0.6436455623 -1.4447303744
H -2.1324160101 1.0014096862 0.7241391329
12
-15.77534 p6
C -0.4785988395 1.9668630861 -0.0895723361
C -0.1142551614 0.6107277639 -0.0864350081
C 1.6728228852 -2.4619780400 0.1575123314
C 0.4730777613 -1.9383707846 -0.0892390832
C 0.1754947681 -0.5664433769 -0.0876147708
C -1.7149426850 2.4003259836 0.1589121913
H 0.3196511014 2.6674647085 -0.2976533583
H -0.3697684411 -2.5817308580 -0.3191638454
H 2.5324283778 -1.8608243359 0.3881049453
H 1.8238136244 -3.5279005515 0.1303591446
H -2.5234925021 1.7209302874 0.3812944550
H -1.9446761469 3.4494983768 0.1512422025
12
-15.77271 p7
C 0.1015111271 1.4699711649 0.0172012392
C 1.2734661594 0.5909637682 -0.0082172674
C 1.2191184465 -0.7535405251 -0.0073124755
C -0.0324571271 -1.4103446775 0.0106857017
C -1.2104377479 -0.6505714319 -0.0029245206
C -1.1879924502 0.7065220076 -0.0128014004
H 0.1359918125 2.0999170307 0.9213280969
H -0.0765038093 -2.4886690490 0.0259463951
H 0.1342788187 2.1829692482 -0.8211752372
H 2.1208587055 -1.3499875433 -0.0293873369
H -2.1600494684 -1.1698440801 -0.0159103200
H -2.0993858934 1.2856680575 -0.0406595123
12
-15.77261 p8
C 0.0786331015 1.3633053225 0.0120518053
C 1.2518716030 0.7051341408 -0.1529672748
C 1.1985856941 -0.7034832221 0.1387590619
C 0.0135032255 -1.3350413929 0.0415111786
C -1.2881666314 -0.6194075897 -0.1820446636
C -1.1355250188 0.8384823367 0.1671341818
H -1.9835422711 1.3767791695 0.5579786771
H -0.0349221733 -2.4169465928 0.0748847535
H 2.1749070499 1.1612942623 -0.4664650924
H 2.1161802216 -1.2549782578 0.2839191490
H -1.6286619034 -0.8002235739 -1.2140880403
H -2.0608102841 -1.0329131658 0.4724896405
12
-15.77213 p9
C -0.0759948792 2.6311648360 0.0031378130
C -0.0639461947 0.0440163785 0.0119794608
C 1.0740684724 -0.8817291407 -0.0106060708
C 0.2888393357 -1.9698771526 -0.0057284991
C -0.9938806147 -1.1711383242 0.0121456888
C -0.1669221744 1.3363747517 -0.0113686992
H -0.0462635266 3.1913126779 0.9241876017
H 0.4658378926 -3.0283949036 -0.0127626407
H -0.0587192584 3.2101638703 -0.9061865814
H 2.1316293507 -0.7017987130 -0.0283409862
H -1.6190180949 -1.2655755980 -0.8789314492
H -1.6142189598 -1.2723820996 0.9072807968
12
-15.77180 p10
C 0.4806499158 0.6135357765 -0.0035209858
C 1.9046623816 0.4194085108 0.0289602774
C 2.5463047481 -0.7523828798 -0.0351464994
C -0.4534088171 -0.3609970700 0.0193002802
C -1.8203312422 -0.0575413656 0.0002750523
C -3.0005200735 0.1800840239 -0.0090934049
H 0.1373394357 1.6402166927 -0.0350716719
H 2.0418362430 -1.7002082696 -0.1311310312
H 2.4915749145 1.3271205389 0.1065386170
H 3.6246570659 -0.7913502428 -0.0004795567
H -0.1940133688 -1.4099722304 0.0640155808
H -4.0184205343 0.4324417891 -0.0131035857
12
-15.77048 p11
C -0.8295236318 2.1007442487 0.0464137386
C 1.9391644176 -0.0378208478 -0.0382272868
C 0.5987488201 -0.0952852795 -0.0070066224
C -0.1141445117 -1.3654662317 0.0313388881
C -1.4354876040 -1.4971741110 -0.0217673466
C -0.1704986205 1.0962937605 -0.0069512328
H 2.4692855811 0.8971742478 -0.0711463853
H -1.9072045447 -2.4632503548 0.0128510034
H 2.5322380156 -0.9387260270 -0.0247272755
H 0.5206434347 -2.2400588928 0.1029456096
H -2.0828835815 -0.6390534366 -0.0969705034
H -1.3921702715 2.9853017317 0.0317646757
12
-15.77045 p12
C -0.1425864687 1.7221332347 0.0026831442
C 1.1759530658 1.5032096851 -0.0013253894
C 1.0427148504 -2.1533789297 0.0035337475
C 0.1096923609 -1.3918024333 -0.0069377403
C -1.0611612622 -0.6224700586 -0.0002166265
C -1.1805847941 0.7203836116 0.0027901237
H -0.5030474649 2.7466252940 0.0041032403
H 1.5844773648 0.5045586509 -0.0077063617
H 1.8804405225 2.3158120526 -0.0041962351
H 1.8593928413 -2.8123615956 -0.0083254696
H -1.9654480547 -1.2219248421 0.0030247675
H -2.1888435767 1.1117725155 0.0068171778
12
-15.77028 p13
C -0.2060139666 1.8045261463 0.1602212978
C 0.5759937909 1.0652155514 -0.6203250275
C 0.9558914536 -2.2381366977 0.4999950590
C 0.3122823556 -1.3275093491 0.0574862822
C -0.3068599420 -0.1625164681 -0.5299400574
C -1.2071910111 0.7089724802 0.4088586537
H -0.1718764043 2.8214668840 0.5100635000
H -0.7937494623 -0.4360541860 -1.4720882999
H 1.5091438969 1.2149154669 -1.1371261425
H 1.4533034758 -3.0729094784 0.9093901867
H -2.2095299660 0.8969163199 0.0319930156
H -1.2661131074 0.3565082688 1.4402248079
12
-15.76612 p14
C -0.9866897726 2.0599400170 0.0573196143
C 1.2922890516 -0.9254904970 -0.0133385951
C 2.5765191324 -1.2127055808 -0.0331168570
C 0.0669302740 -0.6833130486 0.0171380346
C -1.2241204816 -0.3818768276 0.0157457101
C -1.7382315051 0.9567705552 -0.0441622452
H -1.4155299908 3.0492098215 -0.0014272470
H 2.9216565941 -2.2327589258 0.0446732640
H 0.0791563638 1.9935779285 0.2077557045
H 3.3300738143 -0.4451745042 -0.1145599114
H -1.9464148263 -1.1880734973 0.0428108190
H -2.8104183137 1.0476641247 -0.1743153273
12
-15.76603 p15
C 1.0696698792 1.3726335632 0.0304323381
C 2.1828375540 0.3403309323 -0.0061463599
C 0.7768397244 -0.0611891240 0.0058523206
C -0.1597497387 -0.9915964448 -0.0065968827
C -1.5265158689 -0.6356394601 0.0131962663
C -2.6545943106 -0.2174680923 -0.0337914546
H 0.9039279311 1.9167635702 0.9491478200
H 0.0806149795 -2.0458850657 -0.0334544644
H 2.7812234462 0.1913583520 0.8826371129
H 2.7427206060 0.2198469414 -0.9256821190
H -3.6719175261 0.0570462387 -0.0516887520
H 0.8754518271 1.9598292735 -0.8560671812
12
-15.76453 p16
C 0.0623320750 1.6009737272 -0.0148850928
C 0.9647312030 0.5373602517 0.0099010265
C 0.2425085050 -0.6874555224 0.0363122093
C 0.8167471278 -2.0440617904 -0.0366963464
C -1.0898516428 -0.2901196867 0.0295820142
C -1.2552241187 1.0770045557 -0.0018219095
H 0.3068141703 2.6474692375 -0.0442774930
H 1.7156175615 -2.1351424695 0.5721653946
H 2.0384128535 0.6059627594 0.0057722747
H 1.0970129284 -2.2704939880 -1.0717282480
H 0.0945255586 -2.7926377579 0.2882223719
H -2.1690071934 1.6366728332 -0.0169787268
12
-15.76200 p17
C -0.0078990716 1.4580821677 -0.3931115191
C 0.4050516654 0.3357976042 0.5593217652
C 1.7943478038 -1.6956194084 -0.3663959295
C 1.1927466700 -0.7472217344 0.0573108903
C -2.2120871028 0.0267669781 0.0896721961
C -0.9859917051 0.4851946736 0.0871328866
H -0.0418056525 2.4692031544 -0.0075648690
H -2.4930043097 -0.8419677671 0.6522279507
H 0.6277065079 0.6036505591 1.5878740994
H 2.3575794339 -2.5018238863 -0.7409351231
H -2.9946835120 0.5110670337 -0.4732686786
H 0.3258055083 1.3923750441 -1.4226505451
12
-15.76191 p18
C -1.3051070350 2.0996064377 -0.0801021873
C 2.1244699801 -0.5478429523 0.1603225421
C 0.8294763261 -0.7169975734 0.1032644398
C -0.4401789298 -0.3355012173 -0.5495117857
C -0.3981382269 -1.3181915764 0.6185282897
C -0.9493007056 0.9823187755 -0.3272101144
H -1.6778161955 3.0698397392 0.0634126031
H -0.6582987145 -0.7313296755 -1.5350075995
H 2.7346294387 -1.0732314314 0.8795062794
H 2.6270772229 0.1358226393 -0.5067879049
H -0.5903427043 -2.3670581426 0.4183978932
H -0.7815476695 -0.9810394036 1.5707174221
12
-15.76140 p19
C 0.1980460831 1.5892613153 0.0433158154
C 0.6599182291 2.9461053832 -0.1139073389
C 0.6097879753 -2.8156572837 0.1165092532
C -0.1367336419 -1.8866906063 0.0141802722
C -1.0249124775 -0.7444896739 -0.0876074152
C -0.3258281679 0.5152864139 0.0899722521
H 0.5897099714 3.5033963187 0.8196818089
H -1.8304738418 -0.8424755664 0.6481165350
H 1.6857478598 2.9802109420 -0.4781571591
H 1.2582139378 -3.6319064935 0.2143242417
H -1.4579543759 -0.6731559515 -1.0918086268
H -0.0102339738 3.3849094528 -0.8564710473
12
-15.76080 p20
C -0.2237420500 1.5474836237 0.0068539964
C 0.9911832079 0.6884205774 0.0001365903
C 1.0918216047 -1.8641640316 0.0007002948
C 0.4027923430 -0.7332330114 -0.0047816965
C -1.0088920158 -0.5818367401 -0.0045706600
C -1.3481958281 0.7765461105 0.0021624165
H -0.1780327146 2.6217456368 0.0122460045
H 1.6246641229 0.8468517964 0.8740003725
H 1.6073441506 0.8536972457 -0.8880084039
H 2.1387131953 -2.0796219211 -0.0004758233
H -1.7013849221 -1.4028556262 -0.0102506756
H -2.3588829818 1.1475935647 0.0065192497
12
-15.76048 p21
C -0.4477383172 0.7144907773 0.0076437937
C 0.8239655219 0.0459273740 -0.0238962680
C 2.1487169926 0.0628718325 -0.0076417707
C -0.9712985454 -1.9151238404 0.0241243804
C -0.3929052861 -0.7235799763 -0.0061111094
C -1.1652829191 1.8261289277 -0.0008080529
H -0.7047212643 2.8012687871 -0.0093337078
H -0.3759754466 -2.8134814768 -0.0140563518
H 2.7180148776 0.9740844580 0.0402301250
H 2.7002271176 -0.8634217396 -0.0612374655
H -2.0427710570 -2.0263975418 0.1016335498
H -2.2406446501 1.8002652325 0.0224710510
12
-15.75957 p22
C 0.3286729781 1.2238556833 0.6634591738
C 0.7734721907 0.9456128939 -0.6863094824
C 0.9420290343 -0.1347688887 0.3767380901
C -0.9482756482 -1.9178684815 -0.0401505876
C -0.3814327512 -0.7314671012 0.0307709235
C -0.6858041329 0.6847225855 -0.3295994036
H 0.4136793145 2.0010936566 1.3848855913
H -0.4275951325 -2.8096768308 0.2600057154
H 1.3433115614 1.3999707848 -1.4678872380
H 1.8572141465 -0.5540717911 0.7506960669
H -1.9619012830 -2.0379910604 -0.3836072908
H -1.5662443150 1.1655143068 -0.7217467622
12
-15.75929 p23
C 0.2635503435 1.1986577292 -0.0330755848
C 1.5545072552 0.4736008555 0.0194866554
C 1.3475486007 -0.8771094044 0.0077452519
C -0.0310107936 -1.1452226382 -0.0117061859
C -0.7575903120 0.0760600396 -0.0062077143
C -2.0962846104 0.2310983084 0.0293739305
H 0.1421856751 1.9054859524 0.7944477885
H -0.4852780190 -2.1205277459 -0.0239077205
H 0.1912784825 1.7731264368 -0.9623028832
H 2.1166113510 -1.6276923665 0.0209183949
H -2.7505750850 -0.6219706451 0.0546694733
H -2.5593194141 1.2029596683 0.0492498531
12
-15.75772 p24
C 2.1778880245 1.5878252475 0.0155166629
C 0.2782091559 -0.1598704664 -0.0079019309
C 1.2336462607 0.6954576679 0.0225758908
C -0.1598640347 -1.5947553903 -0.0056851500
C -1.1116949353 -0.4658562510 -0.0038690508
C -2.3600791677 -0.0540094601 -0.0164220210
H 2.5847881913 1.9927263548 0.9332275693
H -0.0136785252 -2.1475916950 0.9119804319
H 2.5688797530 1.9960426038 -0.8998344306
H -0.0410611938 -2.1890872151 -0.9009514600
H -3.1804648224 -0.7508862154 -0.0560447347
H -2.6108527653 0.9940374755 -0.0385966550
12
-15.75688 p25
C 1.0376934042 1.8384192581 0.0447752299
C 0.4069403889 0.6447788612 -0.0100082680
C 0.9926796855 -0.6498126043 -0.0086595656
C -0.0243589969 -1.6029849179 0.0099633440
C -1.2552862381 -1.0369905101 0.0110023693
C -1.0998139554 0.4597096135 -0.0457342798
H 0.4788095335 2.7628327224 0.0688658305
H -2.2118713400 -1.5222439056 0.0418576399
H 2.1121940449 1.9186954378 0.0848507221
H 2.0456246483 -0.8480627723 -0.0162172441
H -1.6015525020 0.9698604597 0.7847166236
H -1.5126026241 0.8523829137 -0.9800272194
12
-15.75666 p26
C 0.9265430746 1.9322867759 -0.0060209270
C 0.3086473969 0.7350640266 0.0044113517
C 1.0110488674 -0.6147343393 0.0098856397
C -0.1299925858 -1.5774787060 -0.0077807643
C -1.3176011832 -0.9036952555 -0.0064297517
C -1.0813655079 0.4793312208 0.0066685675
H 2.0013678793 2.0236935329 -0.0124978510
H 0.0026283442 -2.6454948307 -0.0163681936
H 1.6653993230 -0.7321392082 -0.8568764546
H 1.6263726771 -0.7333804497 0.9062653398
H -2.2885843034 -1.3645433104 -0.0143668450
H 0.3617388160 2.8468388502 -0.0149038047
12
-15.75661 p27
C 0.0368576591 1.5445362840 0.4900786696
C 0.8378092892 0.6577396094 -0.4094366387
C 1.1214600613 -0.7250269198 0.0571401633
C -0.0090907528 -1.4154872777 0.2020055155
C -1.2739295716 -0.6287091623 -0.1231139620
C -0.6918933469 0.7171849025 -0.2279452126
H 0.1090682894 2.4169866397 1.0895456967
H -0.0901530009 -2.4416225482 0.5190260537
H 1.3615846769 1.0368395207 -1.2784849067
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C 0.7501136410 -2.1126982928 0.7697199754
C 0.3228189961 -1.3429525809 -0.1757245107
C -1.0040302040 -0.5974133070 -0.3479575855
C -0.9445210816 0.6657788707 0.4147809599
H -0.0063743537 2.5028043071 0.8555387083
H -1.1384453083 -0.4149733711 -1.4169963652
H 1.3747037806 1.0513223248 -1.5306183132
H 1.0374715877 -1.1561753813 -0.9815633906
H -1.8162462378 -1.2265299321 0.0177765427
H -1.6049756663 0.7852177748 1.2601376301
12
-15.58971 p307
C 0.1669837664 1.3650816651 -0.2990820235
C -0.0451351752 0.0717566541 0.4194939629
C 0.6952150457 -1.2234242377 0.2677060524
C 1.5843619299 -1.4099658130 -0.8676719597
C -1.3512461897 0.2777435441 0.9675636122
C -1.2475394577 0.8838476647 -0.3125109005
H 0.7333985403 1.3854657096 -1.2290093754
H 1.8268652617 -0.5525372314 -1.4930985137
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H -0.0167414143 -2.0593339677 0.3120945989
H -1.8713473313 0.7623542097 -1.1796292412
H 0.3678062856 2.2278466119 0.3240603260
12
-15.58320 p308
C 0.0690497323 1.7823491974 -0.0105556189
C 1.2901422473 1.4912165563 0.0134259285
C 1.1872201363 -1.6874572336 -0.0070185672
C -0.1835780244 -1.6875132792 -0.0035189812
C -1.0174327543 -0.6349301249 0.0041480069
C -1.2643136033 0.7169599497 0.0045216555
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H -0.6885867711 -2.6690234738 -0.0058587650
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H 1.7596858660 -2.6082190320 -0.0226069134
H -1.7837914489 1.0592391483 0.9034608444
H -1.8019778450 1.0524602914 -0.8868793823
12
-15.58277 p309
C -0.2670180775 0.9340139135 0.2353979070
C 0.9099505984 0.0340047363 0.4087225381
C 1.5825111158 -0.5982393636 -0.7692803386
C 0.8203361521 -1.4558623470 0.1516747972
C -1.6844940584 0.4347315967 0.4974341695
C -1.2418300462 0.7516631792 -0.8660328729
H -0.0573325413 1.9588476585 0.5241545864
H -0.1057426282 -1.8844229881 -0.2152781761
H 1.5803320444 0.3533644446 1.2012952873
H 1.3676949298 -2.1187971405 0.8137244275
H -1.8335728554 -0.6048573256 0.7563732341
H -2.3748263847 1.1005396171 0.9960398619
12
-15.58175 p310
C 0.9066990921 1.9817072976 0.2358603320
C 1.1777074633 0.7120507845 0.1913454810
C 0.2854141101 -0.4046623191 -0.1572515100
C 0.7051478807 -1.6695177943 -0.1221504016
C -2.0492673857 -0.4896816215 0.5277468573
C -1.1433845823 -0.0562101795 -0.5225807461
H 0.1160823319 2.6804966522 0.0992664373
H 0.0396935892 -2.4860454755 -0.3541902499
H 2.1828664161 0.3818533726 0.4390342805
H 1.7180784002 -1.9299103157 0.1300460119
H -1.4199690544 -0.5524947865 -1.4647828997
H -1.2344227280 1.0280478510 -0.6721815389
12
-15.58151 p311
C 0.3117379358 0.2349136425 0.4204932513
C 1.4426369631 0.9891422987 -0.3463339906
C 1.7952163588 -0.2568769954 0.2438261088
C -0.5264928613 -0.8753304840 -0.2768682658
C -1.8401283643 -0.5635218728 0.3597912386
C -1.0510245815 0.4542002682 -0.4569745528
H 0.1430126628 0.4244877698 1.4757023887
H -0.1219718829 -1.7214790923 -0.7809842358
H 1.7595242356 1.9309440743 0.0698628514
H 1.2700797398 1.0373934413 -1.4171436976
H -2.7204690865 -0.9645520264 -0.1206276299
H -1.9024525725 -0.4985822219 1.4412816244
12
-15.57909 p312
C 0.0095055586 1.4581844376 0.1960611365
C 2.4336428520 -0.3282734340 0.0519848484
C 1.2116113517 -0.6633494852 -0.2239519417
C -0.0061115454 0.1362105660 0.0493107388
C -1.2954043553 -0.6580289317 0.1733437318
C -2.4664831260 0.0241271688 -0.3476110390
H 0.9162868901 2.0297480069 0.1071255609
H -1.1997366790 -1.6248836421 -0.3441958788
H 2.9803087515 0.4709938095 0.4938883659
H 1.0148199988 -1.6300614734 -0.6809853593
H -1.4645803624 -0.8810614573 1.2392483477
H -0.8977267262 2.0062095231 0.3868082130
12
-15.57852 p313
C 0.2669299930 0.9661854986 -0.0564838316
C 2.7357150479 1.1351111815 0.1128092179
C 1.5980563345 0.2611062299 -0.0961237359
C -1.1720291168 -1.0641791797 0.0414607168
C -2.3525558729 -1.6134509053 0.0274106724
C -0.9251266097 0.3756688391 0.0060931665
H 0.3130294316 2.0467538609 -0.0862510268
H -0.2888772089 -1.6960717847 0.0752154796
H 1.7287983246 -0.2197956935 -1.0796547871
H 1.6322979083 -0.5416412661 0.6562151804
H -3.3738159236 -1.3073061676 -0.0066335118
H -1.8106437684 0.9978313497 0.0220641798
12
-15.57486 p314
C -0.0586619040 1.6456323187 0.3620358080
C 1.1509599498 1.6050507919 -0.4748643628
C 1.0053119383 -1.6474044217 0.0129658625
C -0.2420024489 -1.1564232005 0.4592256465
C -1.2356654327 -0.5903429247 -0.5768123320
C -0.6095839521 0.3041292793 0.1221061732
H 0.1720956621 1.8135993142 1.4205474303
H -0.6366549238 -1.5630537939 1.3844791469
H 1.4282803458 -1.2854089943 -0.9026566817
H 1.5497688643 -2.3818471421 0.5773630081
H -1.8688300321 -0.9085683076 -1.3658461343
H -0.7680888067 2.4110525648 0.0222336320
12
-15.57447 p315
C 1.2219549193 2.0292061128 0.2121447557
C 1.5633364145 0.8871186513 -0.2985838101
C 1.1177601385 -0.4847175970 0.0466971607
C -0.0976388164 -0.9913120252 0.2304607614
C -2.5096555546 -1.1985460051 -0.3431920264
C -1.4321660334 -0.3042973316 0.0729586329
H 0.5347598593 2.4246494110 0.9256549178
H -0.1746724174 -2.0398716822 0.4897616878
H 2.3736666350 0.8653278495 -1.0279789705
H 1.9576696312 -1.1644241001 0.1442840354
H -1.7257016300 0.1227409793 1.0430350126
H -1.3402578245 0.5369089009 -0.6272526071
12
-15.57284 p316
C -0.7682521376 1.1029160578 0.2225663650
C 1.8618046988 -0.5686495034 0.4369622315
C 1.4962915358 -0.5927215085 -0.7876010380
C -0.7158908324 -0.3591227526 0.4772531891
C 0.3671617230 -1.1397755050 0.1897694464
C -1.9612144564 1.5196559293 -0.5150936500
H -0.8008350800 1.6533720910 1.1783417512
H 0.2786279380 -2.2159710403 0.2966036044
H 0.1459575417 1.4436262563 -0.2817611736
H 1.5044599827 -0.4859149562 -1.8466515957
H -1.6251466343 -0.8207131695 0.8389694995
H -2.8383901132 0.8748058978 -0.4697793619
12
-15.57054 p317
C 1.1430432918 1.8684530075 0.1117490757
C 1.7251418493 0.7433227580 0.1747353940
C 1.0789557678 -0.6720064852 -0.1981848750
C -0.1128236044 -1.0798414998 -0.0466703852
C -1.5113766101 -0.9428199541 0.3107157484
C -2.2725812362 0.1254937084 -0.3529538180
H 0.1999970259 2.2988313956 -0.1226278842
H -1.6113786637 -0.8605387445 1.4022266760
H 2.7582398536 0.5845158810 0.4554211731
H 1.8822822466 -1.2756240304 -0.5846735640
H -2.0485591449 -1.8715439096 0.0521507479
H -1.7806703137 0.6167147033 -1.1952419024
12
-15.55152 p318
C -0.6854671703 1.8382338050 -0.0985732149
C 2.3458256564 -0.1479613625 0.1180256250
C 1.1596067444 -0.6323833906 -0.0360337817
C -0.0041449384 -1.3094738437 -0.0722054247
C -1.3351761420 -1.0668177248 0.0892609851
C -1.7729528240 1.1391876426 0.0012330457
H 0.3260464618 1.4424396591 -0.1248327233
H 0.1399361250 -2.3865839965 -0.2233030932
H 2.9023094712 0.3143491367 -0.6878578972
H 2.8393802218 -0.1354602005 1.0822908747
H -1.9823237878 -0.0116507007 0.0815721370
H -0.7421652949 2.9124507951 -0.1482128975
╔════════════════════════════════════════════╗
║ ___ ___ ___ ___ _____ ║
║ / __| _ \ __/ __|_ _| ║
║ | (__| / _|\__ \ | | ║
║ \___|_|_\___|___/ |_| ║
║ ║
║ 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 in.xyz --msreact --msnshifts 5000 -msnshifts2 50 -T 28 -msmolbar -msiso
-T 28 (CPUs/Threads selected)
> Setting up backup calculator ... done.
----------------
Calculation info
----------------
> User-defined calculation level:
: xTB calculation via tblite lib
: GFN2-xTB level
: Molecular charge : 0
: 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: 5 6 4 3 1 2
Add attractive potential for H-shifts:
# of distortions 75
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
done.
Shift atoms 5000 times and reoptimize
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done.
Shift atoms50 times and apply repulsive potential on bonds of distorted structure
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2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2405 2406 2407 2408 2409 2410 2411 2412 2413 2414 2415 2416 2417 2418 2419 2420 2421 2422 2423 2424 2425 2426 2427 2428 2429 2430 2431 2432 2433 2434 2435 2436 2437 2438 2439 2440 2441 2442 2443 2444 2445 2446 2447 2448 2449 2450 2451 2452 2453 2454 2455 2456 2457 2458 2459 2460 2461 2462 2463 2464 2465 2466 2467 2468 2469 2470 2471 2472 2473 2474 2475 2476 2477 2478 2479 2480 2481 2482 2483 2484 2485 2486 2487 2488 2489 2490 2491 2492 2493 2494 2495 2496 2497 2498 2499 2500 2501 2502 2503 2504 2505 2506 2507 2508 2509 2510 2511 2512 2513 2514 2515 2516 2517 2518 2519 2520 2521 2522 2523 2524 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 2571 2572 2573 2574 2575 2576 2577 2578 2579 2580 2581 2582 2583 2584 2585 2586 2587 2588 2589 2590 2591 2592 2593 2594 2595 2596 2597 2598 2599 2600 2601 2602 2603 2604 2605 2606 2607 2608 2609 2610 2611 2612 2613 2614 2615 2616 2617 2618 2619 2620 2621 2622 2623 2624 2625 2626 2627 2628 2629 2630 2631 2632 2633 2634 2635 2636 2637 2638 2639 2640 2641 2642 2643 2644 2645 2646 2647 2648 2649 2650 2651 2652 2653 2654 2655 2656 2657 2658 2659 2660 2661 2662 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 2709 2710 2711 2712 2713 2714 2715 2716 2717 2718 2719 2720 2721 2722 2723 2724 2725 2726 2727 2728 2729 2730 2731 2732 2733 2734 2735 2736 2737 2738 2739 2740 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850
done.
Detect fragments
Remaining structures: 7093
Calling molbar for sorting out duplicates by molbar
sorted out 6501 fragments accoding to topology check
number of products is now: 592
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: 528
Detect fragments
writing isomers to "isomers.xyz" and fragmentpairs to "fragmentpairs.xyz"
writing products to "crest_msreact_products.xyz"
========================================================
number of printed structures: 318
directory | fragment type | rel. energy [kcal/mol]
p1 isomer 23.46481273
p2 isomer 45.27158900
p3 isomer 53.85341484
p4 isomer 55.79356746
p5 isomer 56.37142839
p6 isomer 59.41317389
p7 isomer 61.06230016
p8 isomer 61.12395297
p9 isomer 61.42830761
p10 isomer 61.63230467
p11 isomer 62.46109408
p12 isomer 62.47832549
p13 isomer 62.58521545
p14 isomer 65.20024196
p15 isomer 65.25290256
p16 isomer 66.19727922
p17 isomer 67.78091233
p18 isomer 67.84224510
p19 isomer 68.16130229
p20 isomer 68.53835391
p21 isomer 68.73790820
p22 isomer 69.30864689
p23 isomer 69.48693488
p24 isomer 70.46759414
p25 isomer 70.99787730
p26 isomer 71.13593566
p27 isomer 71.16815827
p28 isomer 71.37883830
p29 isomer 71.59144478
p30 isomer 71.96387793
p31 isomer 72.42446361
p32 isomer 72.79572959
p33 isomer 74.21853202
p34 isomer 75.17004346
p35 isomer 75.71665442
p36 isomer 75.79098919
p37 isomer 76.96650269
p38 isomer 77.55002375
p39 isomer 77.79368568
p40 isomer 78.56800727
p41 isomer 78.90469120
p42 isomer 79.20784103
p43 isomer 79.66961270
p44 isomer 80.54245955
p45 isomer 80.93290222
p46 isomer 81.02684667
p47 isomer 82.33769513
p48 isomer 82.95297445
p49 isomer 84.11671587
p50 isomer 84.11926983
p51 isomer 84.40995104
p52 isomer 85.14234245
p53 isomer 85.18500055
p54 isomer 85.20357483
p55 isomer 85.30242639
p56 isomer 86.63567067
p57 isomer 87.21472387
p58 isomer 87.92865395
p59 isomer 89.17358882
p60 isomer 89.42801253
p61 isomer 89.69695054
p62 isomer 90.23617571
p63 isomer 90.75225205
p64 isomer 90.79015362
p65 isomer 91.65395807
p66 isomer 92.05031815
p67 isomer 92.34613867
p68 isomer 94.17759409
p69 isomer 94.39037001
p70 isomer 95.02034559
p71 isomer 95.23607080
p72 isomer 95.48831078
p73 isomer 95.53999246
p74 isomer 95.57407878
p75 isomer 95.60859180
p76 isomer 95.68654730
p77 isomer 95.73084947
p78 isomer 95.76241947
p79 isomer 95.84921658
p80 isomer 95.85561718
p81 isomer 95.90164500
p82 isomer 95.93516028
p83 isomer 96.03999201
p84 isomer 96.44378181
p85 isomer 96.48465778
p86 isomer 96.61047343
p87 isomer 96.80175086
p88 isomer 96.80459976
p89 isomer 97.19524323
p90 isomer 98.35744098
p91 isomer 98.57312853
p92 isomer 98.69673535
p93 isomer 99.17947211
p94 isomer 99.78735937
p95 isomer 99.84301946
p96 isomer 100.07980388
p97 isomer 100.18864540
p98 isomer 100.35418867
p99 isomer 100.38517509
p100 isomer 100.59342666
p101 isomer 100.97729303
p102 isomer 101.17756268
p103 isomer 101.45476499
p104 isomer 101.94983859
p105 isomer 102.07470670
p106 isomer 102.10490246
p107 isomer 102.27483830
p108 isomer 102.45328944
p109 isomer 103.14783575
p110 isomer 103.59216894
p111 isomer 103.71718765
p112 isomer 104.29256991
p113 isomer 104.54756466
p114 isomer 105.19716247
p115 isomer 105.60851376
p116 isomer 105.61290632
p117 isomer 105.81062201
p118 isomer 105.96104230
p119 isomer 105.97145896
p120 isomer 107.05748961
p121 isomer 107.14984645
p122 isomer 107.34801394
p123 isomer 108.04783761
p124 isomer 108.05746360
p125 isomer 108.92222814
p126 isomer 109.12566043
p127 isomer 109.33007792
p128 isomer 109.35821544
p129 isomer 109.37780629
p130 isomer 109.52211464
p131 isomer 111.31199757
p132 isomer 111.94517345
p133 isomer 112.02322936
p134 isomer 112.02801725
p135 isomer 112.06974036
p136 isomer 112.19244356
p137 isomer 112.21445032
p138 isomer 112.34082445
p139 isomer 112.56453785
p140 isomer 112.60622958
p141 isomer 112.69691725
p142 isomer 113.40112093
p143 isomer 113.42032900
p144 isomer 113.75643562
p145 isomer 114.05250087
p146 isomer 114.08104628
p147 isomer 114.15605876
p148 isomer 114.22766386
p149 isomer 114.30150918
p150 isomer 114.50735739
p151 isomer 115.23875733
p152 isomer 115.32392292
p153 isomer 116.70039632
p154 isomer 116.80709176
p155 isomer 117.12448605
p156 isomer 117.47970034
p157 isomer 117.66089997
p158 isomer 117.95051442
p159 isomer 118.01845487
p160 isomer 118.02602891
p161 isomer 118.15611790
p162 isomer 118.18498961
p163 isomer 118.26648427
p164 isomer 118.42166736
p165 isomer 118.45788721
p166 isomer 118.58746164
p167 isomer 118.60536448
p168 isomer 118.80695818
p169 isomer 118.85091522
p170 isomer 118.85733464
p171 isomer 118.93923090
p172 isomer 119.16887427
p173 isomer 119.17723269
p174 isomer 119.20383910
p175 isomer 119.35420919
p176 isomer 119.61285605
p177 isomer 119.68057059
p178 isomer 119.77322864
p179 isomer 119.87740777
p180 isomer 119.95097698
p181 isomer 119.96928770
p182 isomer 120.10235736
p183 isomer 120.61049571
p184 isomer 120.70371852
p185 isomer 120.97829156
p186 isomer 121.07019660
p187 isomer 121.20802278
p188 isomer 121.35036075
p189 isomer 121.44142493
p190 isomer 121.71644351
p191 isomer 121.80136436
p192 isomer 122.11676945
p193 isomer 122.29046407
p194 isomer 122.77588658
p195 isomer 122.99174356
p196 isomer 123.11520605
p197 isomer 123.15816535
p198 isomer 123.39608557
p199 isomer 123.51866327
p200 isomer 123.65766917
p201 isomer 123.97435437
p202 isomer 124.17613632
p203 isomer 124.21908934
p204 isomer 125.62227583
p205 isomer 125.66109356
p206 isomer 125.78087257
p207 isomer 125.83650756
p208 isomer 126.05154878
p209 isomer 126.28049562
p210 isomer 126.70864533
p211 isomer 126.92909568
p212 isomer 127.12351694
p213 isomer 127.52740714
p214 isomer 127.77340341
p215 isomer 129.06745972
p216 isomer 129.06941127
p217 isomer 129.46663732
p218 isomer 129.59712792
p219 isomer 130.38708077
p220 isomer 130.42397205
p221 isomer 130.51099506
p222 isomer 131.14614760
p223 isomer 131.16699974
p224 isomer 131.92178696
p225 isomer 131.98557330
p226 isomer 132.04422661
p227 isomer 132.13315726
p228 isomer 132.37316080
p229 isomer 132.45606108
p230 isomer 132.70852697
p231 isomer 132.86556121
p232 isomer 132.86682251
p233 isomer 132.95331841
p234 isomer 134.08669465
p235 isomer 134.09613867
p236 isomer 134.35566404
p237 isomer 134.51939381
p238 isomer 134.53852657
p239 isomer 134.72615190
p240 isomer 134.83538248
p241 isomer 134.90054934
p242 isomer 135.19559174
p243 isomer 135.20038591
p244 isomer 135.64071559
p245 isomer 135.74597403
p246 isomer 136.12300682
p247 isomer 136.72517119
p248 isomer 137.14381413
p249 isomer 138.52924837
p250 isomer 138.73744974
p251 isomer 140.53082790
p252 isomer 140.90398895
p253 isomer 141.74963327
p254 isomer 141.82369822
p255 isomer 142.47401138
p256 isomer 143.04899831
p257 isomer 143.07423675
p258 isomer 143.09999601
p259 isomer 143.27316352
p260 isomer 143.56229479
p261 isomer 144.19122244
p262 isomer 144.64364422
p263 isomer 147.16914395
p264 isomer 147.67605238
p265 isomer 147.86906801
p266 isomer 149.03670627
p267 isomer 150.72901147
p268 isomer 150.78690549
p269 isomer 151.38971620
p270 isomer 151.56576398
p271 isomer 152.50471895
p272 isomer 152.74572024
p273 isomer 153.37926008
p274 isomer 156.55657273
p275 isomer 157.03645433
p276 isomer 158.15952686
p277 isomer 158.98746286
p278 isomer 159.91988546
p279 isomer 160.78571676
p280 isomer 160.87557611
p281 isomer 161.65590925
p282 isomer 162.79840320
p283 isomer 162.84277439
p284 isomer 163.45170331
p285 isomer 163.82148837
p286 isomer 165.30244210
p287 isomer 165.52830159
p288 isomer 165.95601205
p289 isomer 166.38362210
p290 isomer 166.46517323
p291 isomer 167.62686897
p292 isomer 167.77479178
p293 isomer 168.03074662
p294 isomer 168.24636515
p295 isomer 169.15537537
p296 isomer 169.79438082
p297 isomer 170.67703565
p298 isomer 171.11811206
p299 isomer 171.23140889
p300 isomer 171.41700110
p301 isomer 171.48654170
p302 isomer 172.56932184
p303 isomer 173.20764958
p304 isomer 174.33109862
p305 isomer 174.46954603
p306 isomer 174.83731051
p307 isomer 175.89802115
p308 isomer 179.98234227
p309 isomer 180.25299338
p310 isomer 180.89339190
p311 isomer 181.03994674
p312 isomer 182.56220942
p313 isomer 182.92037928
p314 isomer 185.21836917
p315 isomer 185.46037448
p316 isomer 186.48584418
p317 isomer 187.92940463
p318 isomer 199.86063132
========================================================
sorted out 210 dissociated structure pairs
Number of generated isomers: 318
Number of generated fragmentpairs: 210
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Wall Time Summary
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CREST runtime (total) 0 d, 0 h, 3 min, 36.905 sec
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MSREACT ... 3 min, 36.863 sec ( 99.981%)
I/O and setup ... 0 min, 0.042 sec ( 0.019%)
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* wall-time: 0 d, 0 h, 3 min, 36.905 sec
* cpu-time: 0 d, 0 h, 1 min, 31.905 sec
* ratio c/w: 0.424 speedup
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* Total number of energy+grad calls: 1
CREST terminated normally.
In total, we obtain 318 unique isomers, including the important valence isomers benzvalene (2), bicyclopropenyl (117), Dewar benzene (5) and the well-known compounds fulvene (1) and hexa-1,3-dien-5-yne (12).