(1)1
Supplementary Material
Can Azobenzene Photoisomerize When Chemisorbed on
a Gold Surface? An Analysis of Steric Effects Based on
Nonadiabatic Dynamics Simulations
Enrico Benassi,
1
*
§
Giovanni Granucci,
2
* Maurizio Persico
2
and Stefano Corni
1
1
Centro S3 CNR Istituto di Nanoscienze, via G. Campi 213/a, 41125 Modena, Italy
2Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via Risorgimento 35, 56126 Pisa, Italy
* To whom the correspondence should be addressed:
E.B.: e–mail: enrico.benassi@sns.it
phone: +39 050 509 210
fax: +39 050 563 513
G.G.: e–mail: giovanni.granucci@unipi.it
phone: +39 050 2219238
fax: +39 050 2219260
2
Optimised geometries and electronic energies (in a.u.) calculated at DFT level, employing
different functionals, coupled with the cc-pVTZ basis set.
(1) B3LYP
t1DA
* Energy / a.u. = -572.95963992300005
C 2.839145010 -1.176194129 -0.000193546
C 1.463417779 -1.024498696 -0.000044467
C 0.909534995 0.261103376 0.000089078
C 1.746217825 1.377518066 0.000071693
C 3.125369564 1.217986423 -0.000077102
C 3.674173862 -0.058603454 -0.000211966
H 3.269625234 -2.168949982 -0.000294990
H 0.804673495 -1.879742961 -0.000024658
H 1.293134270 2.359266020 0.000179305
H 3.769604901 2.086798144 -0.000088547
N -0.480022729 0.540104508 0.000264953
N -1.228082715 -0.459354724 0.000276317
C -2.617591208 -0.180527830 0.000174799
C -3.171706779 1.105007395 0.000092376
C -3.454186432 -1.297038112 0.000177793
C -4.547450349 1.256527520 0.000013585
H -2.513064555 1.960332866 0.000095737
C -4.833355335 -1.137708436 0.000099636
H -3.000931205 -2.278712306 0.000244978
C -5.382302249 0.138814259 0.000015929
H -4.978089679 2.249218980 -0.000048612
H -5.477515302 -2.006582791 0.000103548
H -6.456514230 0.267143885 -0.000044861
H 4.748347023 -0.187081323 -0.000327738
t1DASH
* Energy / a.u. = -971.18344966999996
C 2.791555058 -1.151716672 0.000075017
C 1.419396812 -1.004629354 0.000062486
C 0.848804581 0.274817937 -0.000101611
C 1.684989754 1.391494632 -0.000242064
C 3.062885628 1.247475234 -0.000229993
C 3.628570096 -0.027349208 -0.000072137
H 3.225611177 -2.143038893 0.000196415
H 0.771691695 -1.868367524 0.000173205
H 1.232453098 2.373584779 -0.000363585
H 3.694154851 2.125491429 -0.000338357
N -0.536783497 0.541908170 -0.000135789
N -1.279418049 -0.464034885 -0.000094874
C -2.669323401 -0.194153207 0.000022086
3
C -3.232337475 1.087818517 0.000235224
C -3.499773694 -1.315747007 -0.000082502
C -4.609024570 1.230624891 0.000332832
H -2.579633488 1.947676011 0.000320338
C -4.879774331 -1.165026097 0.000008412
H -3.040671846 -2.294706522 -0.000240067
C -5.437113141 0.107952412 0.000218047
H -5.045697517 2.220709382 0.000501551
H -5.518375475 -2.038025212 -0.000079715
H -6.512094779 0.229497469 0.000295814
S 5.379751726 -0.310477401 -0.000026127
H 5.755806789 0.979808117 -0.000305607
t1DAS-
* Energy / a.u. = -970.65403829499996
C 2.857773000 -1.160172000 -0.000076000
C 1.495067000 -1.040294000 -0.000032000
C 0.878626000 0.237651000 -0.000010000
C 1.724891000 1.369713000 -0.000036000
C 3.090674000 1.247730000 -0.000080000
C 3.731523000 -0.025818000 -0.000102000
H 3.318862000 -2.139387000 -0.000091000
H 0.860744000 -1.915507000 -0.000012000
H 1.253867000 2.345523000 -0.000019000
H 3.720316000 2.127505000 -0.000098000
N -0.469819000 0.474603000 0.000034000
N -1.245352000 -0.541067000 0.000049000
C -2.610037000 -0.226561000 0.000073000
C -3.148222000 1.073587000 0.000106000
C -3.499556000 -1.311672000 0.000069000
C -4.520005000 1.264237000 0.000132000
H -2.466344000 1.910694000 0.000110000
C -4.871936000 -1.111820000 0.000095000
H -3.078213000 -2.308359000 0.000046000
C -5.395648000 0.178270000 0.000126000
H -4.916979000 2.272934000 0.000157000
H -5.537960000 -1.966413000 0.000091000
H -6.466532000 0.336839000 0.000147000
S 5.432471000 -0.197980000 -0.000156000
t1DA(SH)2
* Energy / a.u. = -1369.4072410399999
C 3.716949792 1.135303487 -0.000014518
C 2.342715204 1.008322729 0.000130122
C 1.752703680 -0.262565181 0.000302656
C 2.573264470 -1.391185690 0.000323024
C 3.953055676 -1.267199690 0.000181313
C 4.537612864 -0.000907622 0.000008627
H 4.165313041 2.120267868 -0.000144300
H 1.708265057 1.881812865 0.000118933
H 2.106847783 -2.366768828 0.000457856
H 4.571279581 -2.154470378 0.000203588
N 0.364410372 -0.509186707 0.000482108
4
N -0.364442904 0.509130795 0.000474531
C -1.752740641 0.262534336 0.000220241
C -2.342782628 -1.008339819 -0.000007388
C -2.573283240 1.391169687 0.000221996
C -3.717017473 -1.135297027 -0.000223717
H -1.708356361 -1.881846735 -0.000004241
C -3.953071910 1.267211520 0.000008745
H -2.106844492 2.366742481 0.000399975
C -4.537658475 0.000927882 -0.000218674
H -4.165398981 -2.120253975 -0.000395998
H -4.571277247 2.154495431 0.000018351
S 6.292985229 0.256385740 -0.000182033
H 6.649992055 -1.039257015 -0.000081512
S -6.293021685 -0.256350317 -0.000501308
H -6.649948768 1.039333162 -0.000399377
t1DAS2=
* Energy / a.u. = -1368.2622667000001
C 3.743500000 -1.128886000 -0.000108000
C 2.370151000 -1.005953000 -0.000064000
C 1.754337000 0.261999000 -0.000029000
C 2.601535000 1.382196000 -0.000041000
C 3.977701000 1.255678000 -0.000085000
C 4.619139000 -0.007903000 -0.000121000
H 4.195557000 -2.113662000 -0.000135000
H 1.737275000 -1.883227000 -0.000056000
H 2.136394000 2.361900000 -0.000014000
H 4.603276000 2.139957000 -0.000092000
N 0.378532000 0.508901000 0.000016000
N -0.378530000 -0.508893000 0.000024000
C -1.754336000 -0.261993000 0.000052000
C -2.370154000 1.005957000 0.000073000
C -2.601531000 -1.382193000 0.000060000
C -3.743504000 1.128886000 0.000100000
H -1.737280000 1.883232000 0.000068000
C -3.977698000 -1.255679000 0.000087000
H -2.136388000 -2.361895000 0.000044000
C -4.619139000 0.007900000 0.000109000
H -4.195563000 2.113660000 0.000117000
H -4.603270000 -2.139959000 0.000093000
S 6.350009000 -0.182346000 -0.000176000
S -6.350010000 0.182338000 0.000144000
c1DA
* Energy / a.u. = -572.93522705500004
C -1.749765245 -0.765396149 -0.904130059
C -0.647486152 0.069731621 -1.021160267
C -0.561489554 1.215401446 -0.228198177
C -1.597568946 1.532398129 0.650288464
C -2.677472489 0.672495145 0.787931446
C -2.758555542 -0.477940507 0.009558832
H -1.819485682 -1.646249340 -1.528354739
5
H 0.133939648 -0.155406517 -1.732256135
H -1.539629607 2.451915131 1.216720386
H -3.466780230 0.910759304 1.488233399
N 0.461686806 2.203221912 -0.401620453
N 1.674235220 1.951750132 -0.441721618
C 2.243448484 0.673991458 -0.131237356
C 1.962252963 -0.010600765 1.052405941
C 3.251013343 0.213062308 -0.978576190
C 2.665421964 -1.166712765 1.360756963
H 1.211275378 0.367845310 1.730468005
C 3.922801930 -0.963683298 -0.681063821
H 3.492426141 0.785987817 -1.863558335
C 3.634114185 -1.656311073 0.490641859
H 2.453690091 -1.688783349 2.284361030
H 4.686839515 -1.329740398 -1.353716408
H 4.172976241 -2.562089476 0.733056932
H -3.611045243 -1.137045117 0.101441101
c1DASH
* Energy / a.u. = -971.15804230000003
C -1.729296024 -0.585360875 -0.942332759
C -0.576618994 0.181121857 -0.936251782
C -0.477804803 1.295489447 -0.099250519
C -1.568047196 1.642670286 0.698603878
C -2.705732446 0.853554026 0.724470772
C -2.797687391 -0.269899859 -0.098750961
H -1.799141875 -1.436722398 -1.606332212
H 0.237926737 -0.077583753 -1.596118668
H -1.507570228 2.538553013 1.301462308
H -3.529694612 1.126868687 1.369476158
N 0.602450777 2.230919299 -0.134686282
N 1.801865720 1.918411011 -0.183771758
C 2.298676701 0.587266404 -0.008239423
C 1.980827961 -0.189011438 1.108020466
C 3.277510422 0.151681014 -0.901559387
C 2.617104313 -1.406883753 1.302142064
H 1.253079768 0.167044370 1.822959401
C 3.882378984 -1.083611604 -0.718885855
H 3.550171422 0.789670697 -1.731230530
C 3.556066936 -1.866422081 0.384075498
H 2.376615943 -2.000719085 2.173922027
H 4.624160367 -1.427046689 -1.427461864
H 4.043025872 -2.819790110 0.537147578
S -4.230185346 -1.319081584 -0.150946339
H -4.952030008 -0.656804882 0.768923189
c1DAS-
* Energy / a.u. = -970.62695964399995
C -1.746760936 -0.855870391 -0.577487976
C -0.597812649 -0.107376790 -0.548383344
C -0.601700435 1.214604894 -0.033114545
C -1.847428003 1.722686019 0.405338851
C -2.987221328 0.960289471 0.409255033
6
C -2.997622056 -0.378178860 -0.078724680
H -1.727526863 -1.853832976 -0.995615241
H 0.308403591 -0.529517835 -0.954398005
H -1.863374587 2.747353398 0.756539903
H -3.919370945 1.371747069 0.773256013
N 0.436103736 2.131870290 0.004953093
N 1.672209392 1.891722873 -0.128403946
C 2.286025287 0.624298865 -0.033799770
C 2.154417697 -0.188342330 1.104517726
C 3.238488068 0.267871161 -0.997676313
C 2.937506341 -1.321300692 1.254282917
H 1.431967901 0.080873079 1.862468270
C 4.004789675 -0.880133739 -0.849638168
H 3.363254484 0.911083577 -1.859038461
C 3.862466278 -1.684618859 0.276512488
H 2.821161688 -1.933202053 2.140620566
H 4.723028574 -1.144815471 -1.616501812
H 4.465854814 -2.574930139 0.396189085
S -4.411243721 -1.343390561 -0.096654683
c1DA(SH)2
* Energy / a.u. = -1369.3807488499999
C 2.251081803 -0.591998009 1.022404329
C 1.320184047 0.430190419 0.955436130
C 1.436238597 1.425023732 -0.018874051
C 2.521222746 1.392021070 -0.894857661
C 3.430687791 0.348018493 -0.855143107
C 3.304726025 -0.655487684 0.106650668
H 2.157991143 -1.347614697 1.791183724
H 0.513296395 0.464375008 1.672603370
H 2.638665721 2.194666341 -1.610200072
H 4.250660519 0.328700744 -1.560121075
N 0.618332038 2.595672947 -0.055834198
N -0.618383739 2.595656817 0.055925166
C -1.436251562 1.424979617 0.018973131
C -1.320201418 0.430221263 -0.955414163
C -2.521178157 1.391858661 0.895019057
C -2.251038211 -0.592021585 -1.022390297
H -0.513346531 0.464498243 -1.672615738
C -3.430603625 0.347820160 0.855269309
H -2.638625890 2.194438926 1.610434556
C -3.304636209 -0.655619442 -0.106590346
H -2.157927208 -1.347604994 -1.791200006
H -4.250554546 0.328431228 1.560270595
S 4.442446643 -2.012870724 0.247349944
H 5.239991218 -1.664992871 -0.776745512
S -4.442338994 -2.013011210 -0.247384792
H -5.239453595 -1.665631452 0.777215038
c1DAS2=
* Energy / a.u. = -1368.2286397200000
C -2.481142751 -0.846098897 -0.752106854
C -1.419238640 0.033981901 -0.666946024
7
C -1.516674962 1.223143720 0.084467290
C -2.748034662 1.458228527 0.725427941
C -3.791640645 0.556907828 0.674132597
C -3.714995378 -0.641164150 -0.078912562
H -2.382614563 -1.739678945 -1.356112471
H -0.508526072 -0.187218396 -1.205135473
H -2.853666771 2.393071969 1.265261539
H -4.716820151 0.768141783 1.196689665
N -0.624677491 2.315571168 0.099344536
N 0.624674277 2.315572313 -0.099360007
C 1.516674197 1.223146449 -0.084473899
C 1.419244567 0.033999147 0.666962758
C 2.748027005 1.458219115 -0.725451495
C 2.481149724 -0.846079992 0.752131240
H 0.508536417 -0.187190451 1.205164203
C 3.791633681 0.556899137 -0.674148216
H 2.853654041 2.393051330 -1.265305141
C 3.714997125 -0.641156069 0.078924661
H 2.382626793 -1.739648924 1.356154309
H 4.716807544 0.768121827 -1.196719758
S -5.042602406 -1.759293572 -0.192889675
S 5.042603123 -1.759286816 0.192904835
(2) CAM-B3LYP
t1DA
* Energy / a.u. = -572.63809008099997
C 2.824040288 -1.170553704 -0.000079440
C 1.453093277 -1.017740314 -0.000041659
C 0.906702105 0.261902789 -0.000017357
C 1.736145680 1.372956344 -0.000030990
C 3.110601807 1.213481006 -0.000068960
C 3.655646294 -0.058170795 -0.000093210
H 3.253045358 -2.163022136 -0.000098277
H 0.792743210 -1.870936998 -0.000030374
H 1.282708563 2.353826170 -0.000011345
H 3.755021485 2.081226283 -0.000079557
N -0.486188552 0.536499602 0.000022411
N -1.221940871 -0.456092168 0.000031956
C -2.614832447 -0.181497750 0.000066665
C -3.161226293 1.098144203 0.000093365
C -3.444273824 -1.292552945 0.000073805
C -4.532173671 1.250954721 0.000126791
H -2.500878147 1.951342291 0.000087566
C -4.818730358 -1.133080468 0.000107307
H -2.990834874 -2.273421922 0.000052691
C -5.363777450 0.138570151 0.000133835
H -4.961180758 2.243422273 0.000147803
H -5.463148205 -2.000827112 0.000112753
H -6.437195794 0.267574198 0.000160219
H 4.729064367 -0.187177017 -0.000122757
t1DASH
8
* Energy / a.u. = -970.85668543800000
C 2.778110409 -1.145880020 -0.000006813
C 1.410154895 -0.998047428 -0.000037235
C 0.848183326 0.275514042 -0.000133100
C 1.676744748 1.386507585 -0.000195287
C 3.050480805 1.241129822 -0.000166421
C 3.611386201 -0.027899159 -0.000071074
H 3.211483436 -2.136733094 0.000066070
H 0.760498431 -1.859501053 0.000009006
H 1.224104471 2.367793485 -0.000269707
H 3.682742898 2.117653967 -0.000217511
N -0.542087331 0.539089106 -0.000183590
N -1.272035619 -0.459190227 -0.000148270
C -2.665978743 -0.194063784 0.000000763
C -3.221477380 1.081829471 0.000145147
C -3.488370032 -1.310597362 -0.000013059
C -4.593432856 1.225347115 0.000271760
H -2.567353965 1.939792255 0.000152895
C -4.863805351 -1.160367824 0.000111100
H -3.028586080 -2.288509177 -0.000125528
C -5.417654696 0.107509257 0.000254891
H -5.029042682 2.214946025 0.000384291
H -5.502248617 -2.032527668 0.000097157
H -6.491907158 0.229238466 0.000353782
S 5.355829229 -0.308908568 -0.000026953
H 5.729911658 0.977461767 -0.000123313
t1DAS-
* Energy / a.u. = -970.32300149800005
C 2.848163279 -1.153525817 -0.000029104
C 1.489926387 -1.039242445 -0.000046310
C 0.874864028 0.229846676 -0.000076367
C 1.708051745 1.360378075 -0.000084818
C 3.070006595 1.245376311 -0.000067964
C 3.713999257 -0.019904013 -0.000037625
H 3.313784434 -2.129497871 -0.000009049
H 0.859480390 -1.916492782 -0.000040450
H 1.232741462 2.333307839 -0.000107569
H 3.695928881 2.126625693 -0.000077511
N -0.476825352 0.456723365 -0.000098614
N -1.239859653 -0.546187952 -0.000085786
C -2.609991493 -0.229296383 0.000015746
C -3.134028564 1.065512805 0.000093029
C -3.493108467 -1.306518334 0.000027839
C -4.500491244 1.261974205 0.000182280
H -2.446937160 1.897456957 0.000079718
C -4.860685216 -1.103091349 0.000116258
H -3.073059791 -2.302782038 -0.000035128
C -5.375058116 0.183408938 0.000195001
H -4.893030561 2.271093594 0.000241764
H -5.529575996 -1.954051351 0.000123855
H -6.444453533 0.346283921 0.000263981
S 5.408369689 -0.183162045 -0.000020175
9
t1DA(SH)2
* Energy / a.u. = -1369.0752695500000
C 3.702684643 1.130011037 0.000132606
C 2.332653371 1.002711146 0.000122623
C 1.751193516 -0.262239595 0.000124135
C 2.563510371 -1.385418026 0.000135326
C 3.939207297 -1.260575610 0.000145597
C 4.519264797 -0.000168608 0.000144104
H 4.150750333 2.114317759 0.000131873
H 1.696444016 1.874123426 0.000114516
H 2.096495500 -2.359945833 0.000136510
H 4.558166870 -2.146551780 0.000154578
N 0.357897800 -0.504918013 0.000117978
N -0.357932287 0.504917641 0.000110164
C -1.751228156 0.262239669 0.000041500
C -2.332688498 -1.002710855 -0.000014514
C -2.563544609 1.385418400 0.000034355
C -3.702719817 -1.130010261 -0.000075912
H -1.696479475 -1.874123359 -0.000008114
C -3.939241577 1.260576482 -0.000026957
H -2.096529381 2.359946040 0.000078495
C -4.519299501 0.000169673 -0.000082812
H -4.150785874 -2.114316816 -0.000118910
H -4.558200833 2.146552870 -0.000031304
S 6.267745674 0.254675590 0.000156332
H 6.622515907 -1.037152454 0.000166531
S -6.267780444 -0.254673936 -0.000163399
H -6.622549644 1.037154411 -0.000146297
t1DAS2=
* Energy / a.u. = -1367.9291918700001
C 3.729931183 -1.123811150 -0.000139822
C 2.360651719 -1.001329993 -0.000061979
C 1.754076110 0.259415414 0.000006242
C 2.589765583 1.374653598 -0.000008363
C 3.962448021 1.249092005 -0.000086197
C 4.599513334 -0.007681485 -0.000156698
H 4.182742706 -2.106934945 -0.000190740
H 1.727437780 -1.877364334 -0.000050729
H 2.123404788 2.352660373 0.000044646
H 4.588102287 2.131915338 -0.000094867
N 0.370667888 0.502294731 0.000089833
N -0.370667696 -0.502293862 0.000098047
C -1.754075887 -0.259414388 0.000088138
C -2.360651297 1.001331115 0.000075630
C -2.589765516 -1.374652444 0.000092353
C -3.729930742 1.123812475 0.000068296
H -1.727437243 1.877365379 0.000073171
C -3.962447926 -1.249090643 0.000085281
H -2.123404843 -2.352659293 0.000102292
C -4.599513064 0.007682948 0.000072065
H -4.182742136 2.106936347 0.000059760
H -4.588102338 -2.131913888 0.000089726
10
S 6.325043922 -0.180329744 -0.000253906
S -6.325043633 0.180331445 0.000063820
c1DA
* Energy / a.u. = -572.61408579900001
C -1.682350883 -0.760591313 -0.934332215
C -0.610958431 0.103991155 -1.064906922
C -0.535027542 1.227214956 -0.253656027
C -1.545155431 1.499288539 0.656863751
C -2.595878170 0.613217609 0.803917746
C -2.668331692 -0.518377306 0.007753069
H -1.745142462 -1.631298456 -1.571976245
H 0.158340414 -0.085989044 -1.798449459
H -1.493339264 2.407239410 1.241124836
H -3.371039908 0.816521600 1.529434151
N 0.471180134 2.230908420 -0.426213887
N 1.677706932 1.988394368 -0.429983806
C 2.225440753 0.703931577 -0.114156482
C 1.945288576 0.049227032 1.076801754
C 3.189158632 0.201889065 -0.975905715
C 2.607820268 -1.125803813 1.381437472
H 1.220852906 0.461892870 1.763027367
C 3.823339003 -0.990060289 -0.679510361
H 3.430093636 0.755731326 -1.872359826
C 3.535646323 -1.656505321 0.500618506
H 2.394979570 -1.631373205 2.312974868
H 4.558747081 -1.390488104 -1.363186662
H 4.045046339 -2.578896327 0.740907563
H -3.499573568 -1.201463792 0.110047325
c1DASH
* Energy / a.u. = -970.83177354500003
C -1.672011970 -0.560610985 -0.988480790
C -0.544613318 0.235038584 -0.999465416
C -0.449224082 1.317291096 -0.135300721
C -1.509519687 1.610859909 0.708078161
C -2.621979613 0.794186517 0.745560066
C -2.712875431 -0.299889991 -0.104910411
H -1.742256946 -1.394917321 -1.672717492
H 0.255776189 0.018888213 -1.690688501
H -1.449997030 2.487953426 1.336981384
H -3.429563128 1.024584336 1.426027144
N 0.619390121 2.266639063 -0.175932879
N 1.810359821 1.953879788 -0.183618479
C 2.278324401 0.615052854 0.005961953
C 1.946619838 -0.130513036 1.128564243
C 3.220512063 0.139126534 -0.893560698
C 2.534300419 -1.366672835 1.324973976
H 1.240112757 0.259760042 1.846185894
C 3.779780584 -1.111301990 -0.706437413
H 3.504227546 0.758436181 -1.732845308
C 3.439308018 -1.867324801 0.403504352
H 2.280947086 -1.943735451 2.203311918
11
H 4.498338063 -1.489150793 -1.420234258
H 3.890267698 -2.837121874 0.558667330
S -4.113170636 -1.380931605 -0.137452548
H -4.824999762 -0.755213860 0.809213496
c1DAS-
* Energy / a.u. = -970.29661216700003
C -1.663984943 -0.865845370 -0.567838463
C -0.529492517 -0.104314165 -0.513850427
C -0.569675358 1.216892970 -0.021445188
C -1.826583835 1.712494557 0.366670264
C -2.953738924 0.939184334 0.343153821
C -2.931353233 -0.400097758 -0.121856704
H -1.617342848 -1.870061717 -0.965821520
H 0.391151497 -0.525344030 -0.883628473
H -1.866701446 2.741277691 0.700908263
H -3.902111850 1.343683165 0.668163712
N 0.453626928 2.154540353 0.052423963
N 1.684063769 1.937245243 -0.010896717
C 2.285052061 0.657198724 0.038312792
C 2.201664625 -0.136847828 1.180919729
C 3.139837174 0.271040679 -0.988243573
C 2.936786256 -1.301735421 1.274177424
H 1.545836629 0.166311671 1.984620047
C 3.862471016 -0.905358174 -0.894573462
H 3.224578428 0.907676823 -1.858197820
C 3.765902063 -1.700213119 0.235277893
H 2.856681102 -1.911041873 2.164872603
H 4.510441109 -1.200331564 -1.709831202
H 4.334749365 -2.616706558 0.310661246
S -4.326241067 -1.380758633 -0.169481210
c1DA(SH)2
* Energy / a.u. = -1369.0493688100000
C 2.181284262 -0.557546818 1.059981541
C 1.288228813 0.492601266 1.000761122
C 1.412636946 1.456395343 0.009248114
C 2.461672266 1.373664772 -0.893047078
C 3.334217317 0.304141306 -0.856372874
C 3.201552354 -0.671685720 0.122676959
H 2.082920788 -1.297612388 1.842168442
H 0.500425836 0.567878727 1.735176892
H 2.584540961 2.158044395 -1.626549550
H 4.132977288 0.243334894 -1.582050529
N 0.615103604 2.641834740 -0.032792227
N -0.615172212 2.641797506 0.032974618
C -1.412636172 1.456312891 -0.009105776
C -1.288171667 0.492558611 -1.000650369
C -2.461666761 1.373491336 0.893186611
C -2.181164831 -0.557640571 -1.059904285
H -0.500372494 0.567905481 -1.735063094
C -3.334150541 0.303919170 0.856476156
H -2.584581290 2.157839733 1.626714790
12
C -3.201427386 -0.671868965 -0.122604589
H -2.082755220 -1.297677136 -1.842112855
H -4.132909500 0.243044528 1.582149188
S 4.291198637 -2.059529993 0.253861785
H 5.081094024 -1.745676031 -0.781482037
S -4.290997780 -2.059767858 -0.253841048
H -5.080862243 -1.746038218 0.781564090
c1DAS2=
* Energy / a.u. = -1367.8949397599999
C -2.421099315 -0.823376219 -0.785692428
C -1.383981912 0.080700789 -0.711653552
C -1.497509280 1.240013836 0.062730959
C -2.706081219 1.437534523 0.733420542
C -3.724974446 0.512808593 0.690481172
C -3.636257911 -0.661148707 -0.083637802
H -2.315298968 -1.703402071 -1.405990616
H -0.479678815 -0.105517724 -1.272355933
H -2.822202870 2.360023193 1.290016161
H -4.642286623 0.689976241 1.236657048
N -0.618712963 2.352615798 0.076747721
N 0.618709337 2.352615752 -0.076778342
C 1.497507290 1.240015168 -0.062745479
C 1.383983033 0.080715794 0.711659800
C 2.706077767 1.437525959 -0.733440445
C 2.421101577 -0.823358843 0.785712249
H 0.479681417 -0.105493555 1.272367677
C 3.724972117 0.512801814 -0.690487119
H 2.822197595 2.360005344 -1.290051841
C 3.636257758 -0.661143112 0.083650806
H 2.315303879 -1.703373538 1.406026721
H 4.642283336 0.689961470 -1.236667201
S -4.936419474 -1.804635849 -0.188439996
S 4.936422689 -1.804624653 0.188473899
(3) M06-2X
t1DA
* Energy / a.u. = -572.71632623899995
C 2.826683988 -1.173486892 -0.000078840
C 1.452651618 -1.020687924 -0.000043289
C 0.908118943 0.262697786 -0.000019544
C 1.737556630 1.376811774 -0.000031417
C 3.115116587 1.216675059 -0.000067177
C 3.660298318 -0.058368928 -0.000090894
H 3.256109140 -2.166147088 -0.000097199
H 0.790736193 -1.873868916 -0.000033504
H 1.281344019 2.357338544 -0.000012310
H 3.760329975 2.084232670 -0.000076388
N -0.489695396 0.539550404 0.000017829
N -1.218434536 -0.459145177 0.000026772
13
C -2.616249535 -0.182293870 0.000064290
C -3.160783702 1.101091167 0.000091544
C -3.445685795 -1.296408849 0.000073134
C -4.534816310 1.253888411 0.000127589
H -2.498869411 1.954272988 0.000084222
C -4.823246012 -1.136273824 0.000109275
H -2.989472152 -2.276935122 0.000051426
C -5.368429296 0.138769452 0.000136548
H -4.964242674 2.246548084 0.000148869
H -5.468458262 -2.003832284 0.000116128
H -6.442137286 0.268332142 0.000164915
H 4.734006145 -0.187932909 -0.000118739
t1DASH
* Energy / a.u. = -970.91068634900000
C 2.780375361 -1.148968030 -0.000190086
C 1.409697559 -1.001057751 -0.000038445
C 0.849254028 0.276397401 0.000086190
C 1.678030463 1.390532638 0.000054351
C 3.054698968 1.245419405 -0.000100795
C 3.615032770 -0.027454323 -0.000224965
H 3.216839662 -2.139227787 -0.000280985
H 0.758576352 -1.862698583 -0.000007531
H 1.222179161 2.371388085 0.000155049
H 3.689621066 2.120865434 -0.000126009
N -0.545054152 0.541737256 0.000265282
N -1.268300631 -0.462177995 0.000290793
C -2.666445124 -0.194934557 0.000184884
C -3.220399417 1.084619836 0.000107683
C -3.489230223 -1.314248230 0.000184627
C -4.595287254 1.228103475 0.000028316
H -2.564883253 1.942763340 0.000116440
C -4.867664645 -1.163495573 0.000104745
H -3.026559391 -2.291805571 0.000250712
C -5.421640054 0.107697994 0.000024874
H -5.031080592 2.217991956 -0.000029949
H -5.506777456 -2.035558836 0.000104688
H -6.496156952 0.230120973 -0.000036779
S 5.356168026 -0.310484914 -0.000430720
H 5.724655728 0.976061356 -0.000363370
t1DAS-
* Energy / a.u. = -970.38120703899995
C 2.848285578 -1.157549885 -0.000057214
C 1.487289934 -1.040460990 -0.000045261
C 0.875983438 0.233704704 -0.000044211
C 1.711637402 1.365716989 -0.000054290
C 3.076352669 1.247654870 -0.000066608
C 3.719164117 -0.022697309 -0.000067896
H 3.313486919 -2.134698521 -0.000059201
H 0.853018593 -1.916199528 -0.000037912
H 1.235171956 2.339087667 -0.000053287
H 3.705956965 2.127271497 -0.000075657
14
N -0.479428625 0.464179815 -0.000034392
N -1.236638138 -0.544723772 -0.000023856
C -2.609511755 -0.227745201 0.000042195
C -3.135399471 1.070059257 0.000091610
C -3.492090853 -1.309433580 0.000053170
C -4.505235632 1.263684186 0.000151570
H -2.449284564 1.903958521 0.000081184
C -4.862806550 -1.108003296 0.000112772
H -3.068113223 -2.304876945 0.000013300
C -5.380083018 0.180941830 0.000162884
H -4.900321055 2.272117408 0.000189515
H -5.530770788 -1.960020075 0.000120196
H -6.449913441 0.342228062 0.000209511
S 5.411460541 -0.189959703 -0.000085121
t1DA(SH)2
* Energy / a.u. = -1369.1050270900000
C 3.704710048 1.133118255 0.000130072
C 2.331888442 1.005558950 0.000116356
C 1.752156397 -0.263446771 0.000114814
C 2.564542292 -1.389913382 0.000128006
C 3.943191511 -1.265022712 0.000144018
C 4.522628574 -0.000635019 0.000144340
H 4.155732944 2.116843296 0.000131568
H 1.694015168 1.876955857 0.000107226
H 2.094724619 -2.364079664 0.000127845
H 4.565009027 -2.149832052 0.000156203
N 0.354437372 -0.507958511 0.000106131
N -0.354471821 0.507958055 0.000100434
C -1.752190999 0.263446792 0.000034674
C -2.331923565 -1.005558694 -0.000018128
C -2.564576466 1.389913716 0.000029931
C -3.704745224 -1.133117465 -0.000076751
H -1.694050647 -1.876955849 -0.000012439
C -3.943225731 1.265023595 -0.000026849
H -2.094758408 2.364079813 0.000073259
C -4.522663277 0.000636122 -0.000081986
H -4.155768513 -2.116842325 -0.000117633
H -4.565042891 2.149833182 -0.000028554
S 6.268270491 0.256773938 0.000168457
H 6.616372058 -1.035653804 0.000200739
S -6.268305301 -0.256772155 -0.000155724
H -6.616406100 1.035655830 -0.000117010
t1DAS2=
* Energy / a.u. = -1367.9669351000000
C 3.732230263 -1.126554584 -0.000149479
C 2.360058276 -1.003826703 -0.000061937
C 1.754475442 0.261078764 0.000016212
C 2.591424002 1.379198972 0.000001509
C 3.966966303 1.252772105 -0.000085971
C 4.605481425 -0.007869456 -0.000167300
H 4.186401678 -2.109984876 -0.000207634
15
H 1.724663825 -1.879464396 -0.000050046
H 2.122589829 2.356948568 0.000062654
H 4.594774063 2.135040099 -0.000094225
N 0.367540643 0.505546419 0.000111030
N -0.367540469 -0.505545643 0.000118442
C -1.754475218 -0.261077779 0.000097406
C -2.360057818 1.003827803 0.000074816
C -2.591423972 -1.379197838 0.000101457
C -3.732229786 1.126555930 0.000058353
H -1.724663224 1.879465393 0.000072706
C -3.966966247 -1.252770722 0.000085326
H -2.122589959 -2.356947512 0.000119429
C -4.605481155 0.007870960 0.000061901
H -4.186401035 2.109986301 0.000042551
H -4.594774170 -2.135038598 0.000090431
S 6.328808809 -0.181458246 -0.000275930
S -6.328808504 0.181460040 0.000044298
c1DA
* Energy / a.u. = -572.69585756300000
C -1.607703061 -0.783423479 -0.905128132
C -0.558391828 0.109487139 -1.049692281
C -0.516465105 1.248929750 -0.253638539
C -1.534607517 1.511911030 0.653329921
C -2.563188335 0.596936311 0.814966050
C -2.602440057 -0.551665118 0.036104105
H -1.646530505 -1.666637719 -1.527848800
H 0.222264669 -0.069261005 -1.776095133
H -1.502750090 2.430333836 1.223885814
H -3.344374772 0.789784567 1.537364619
N 0.478448391 2.270801053 -0.431347404
N 1.686276962 2.027513907 -0.438910297
C 2.216774193 0.729779433 -0.122864610
C 1.900201483 0.068607971 1.058761468
C 3.182249306 0.217555699 -0.979446417
C 2.530303052 -1.128244492 1.358634694
H 1.170887215 0.493145104 1.734741308
C 3.783584726 -0.996860539 -0.688099203
H 3.445087394 0.777781644 -1.866647117
C 3.459708252 -1.671714008 0.481162990
H 2.291221567 -1.640933741 2.280224880
H 4.518748332 -1.408027116 -1.366159735
H 3.941527621 -2.610487798 0.716391164
H -3.413988673 -1.256711468 0.150581456
c1DASH
* Energy / a.u. = -970.88930207400006
C -1.608313175 -0.570219333 -0.977880635
C -0.498475536 0.253324585 -1.000652285
C -0.427159634 1.345715082 -0.141833571
C -1.490351114 1.624831450 0.705904841
C -2.586285153 0.780591242 0.755035157
C -2.652785296 -0.324999007 -0.087598574
16
H -1.664204936 -1.413796124 -1.653064506
H 0.308963748 0.052165406 -1.690637137
H -1.443982020 2.507772892 1.329133934
H -3.398197650 0.995690805 1.436479186
N 0.634357329 2.310811749 -0.185908403
N 1.825629971 1.993661967 -0.193771024
C 2.269729594 0.641574001 -0.000472587
C 1.890780223 -0.105550393 1.109699444
C 3.216940645 0.150620879 -0.889271942
C 2.438297270 -1.363191020 1.303271854
H 1.176963895 0.300794142 1.813101166
C 3.735215551 -1.121990816 -0.705856254
H 3.530915114 0.772528968 -1.716730351
C 3.347681611 -1.881181455 0.389949112
H 2.150327020 -1.943267013 2.169254043
H 4.455728012 -1.514422705 -1.410252868
H 3.764774242 -2.866977752 0.541439501
S -4.024002653 -1.439104185 -0.107479583
H -4.724494059 -0.841071365 0.863526483
c1DAS-
* Energy / a.u. = -970.35764382100001
C -1.618490370 -0.859544588 -0.607162670
C -0.502249955 -0.064076162 -0.614984580
C -0.542294658 1.238127124 -0.068785047
C -1.780096987 1.689340720 0.425161541
C -2.885087579 0.878685020 0.467709809
C -2.860556910 -0.448868944 -0.039356019
H -1.578712309 -1.846427715 -1.049169484
H 0.399001946 -0.438359348 -1.078182398
H -1.822778540 2.708169899 0.791318818
H -3.817548286 1.243285119 0.877631691
N 0.469837524 2.200158301 -0.049231392
N 1.698480965 1.977968171 -0.141020780
C 2.275409260 0.685015254 -0.032201395
C 2.075248936 -0.108884457 1.100056570
C 3.208008729 0.285391574 -0.985516861
C 2.776083713 -1.291261560 1.250685526
H 1.352564145 0.206473482 1.840650918
C 3.893984148 -0.911631065 -0.837113054
H 3.377514155 0.925511089 -1.841203552
C 3.682104653 -1.707459368 0.279371065
H 2.607646551 -1.901551428 2.128481258
H 4.601727701 -1.220479731 -1.595895760
H 4.219695890 -2.638437683 0.397958835
S -4.223876723 -1.472253705 -0.004706039
c1DA(SH)2
* Energy / a.u. = -1369.0826942000001
C 2.116914084 -0.572205033 1.033553314
C 1.243552006 0.497900115 0.983075596
C 1.401367986 1.477364692 0.007105202
C 2.459663696 1.392674084 -0.887209835
17
C 3.312193176 0.302406414 -0.861256443
C 3.147215421 -0.689111459 0.101246406
H 1.998866643 -1.325194066 1.801467136
H 0.444882818 0.578589037 1.707301967
H 2.601691444 2.188683785 -1.605712354
H 4.117795338 0.235170252 -1.579800505
N 0.615700395 2.676699390 -0.033510602
N -0.615780761 2.676649447 0.033676159
C -1.401359118 1.477258504 -0.006964584
C -1.243483804 0.497821884 -0.982955121
C -2.459647802 1.392479302 0.887350528
C -2.116782581 -0.572333493 -1.033457667
H -0.444825920 0.578576371 -1.707186455
C -3.312107693 0.302157924 0.861377647
H -2.601722966 2.188461743 1.605873362
C -3.147075194 -0.689324894 -0.101151349
H -1.998693184 -1.325294488 -1.801392709
H -4.117698443 0.234851272 1.579927789
S 4.202699218 -2.101258377 0.217755202
H 5.030023254 -1.755756653 -0.775858903
S -4.202467305 -2.101538020 -0.217686360
H -5.029935707 -1.756006736 0.775796580
c1DAS2=
* Energy / a.u. = -1367.9356479700000
C -2.374616886 -0.818222853 -0.793753267
C -1.351242923 0.105100833 -0.720054775
C -1.483596145 1.259343666 0.065447052
C -2.694209576 1.434081170 0.743783374
C -3.699451790 0.489714792 0.700036667
C -3.593185136 -0.681577650 -0.082627244
H -2.257812912 -1.693634546 -1.420011435
H -0.444198909 -0.058571531 -1.286290625
H -2.821237686 2.351955220 1.307210122
H -4.618407463 0.646543725 1.251175756
N -0.618587655 2.387257186 0.081181604
N 0.618583952 2.387256773 -0.081215404
C 1.483593979 1.259344609 -0.065463171
C 1.351242789 0.105114974 0.720058346
C 2.694207120 1.434072725 -0.743802349
C 2.374618057 -0.818206083 0.793772021
H 0.444199313 -0.058548854 1.286297537
C 3.699450681 0.489708436 -0.700040094
H 2.821234102 2.351937754 -1.307244052
C 3.593185197 -0.681571922 0.082642010
H 2.257815837 -1.693606999 1.420045585
H 4.618406336 0.646529869 -1.251181341
S -4.871291166 -1.846396542 -0.188658130
S 4.871294886 -1.846384752 0.188695811
(4) PBE0
t1DA
18
* Energy / a.u. = -572.26913118899995
C 2.821055429 -1.172922620 0.000003019
C 1.448357446 -1.020114105 -0.000048335
C 0.898984022 0.263097272 -0.000101971
C 1.733189406 1.376617156 -0.000104441
C 3.109364072 1.216302853 -0.000054031
C 3.655015606 -0.058377676 0.000001031
H 3.251360159 -2.167494135 0.000043447
H 0.784694532 -1.874217560 -0.000051424
H 1.277911892 2.359358734 -0.000149078
H 3.755730820 2.085508039 -0.000057230
N -0.485217332 0.540329843 -0.000172220
N -1.222912193 -0.459905568 -0.000162457
C -2.607110167 -0.182684294 -0.000018191
C -3.156498363 1.100522899 0.000086593
C -3.441310332 -1.296210008 0.000000228
C -4.529196772 1.253319949 0.000209133
H -2.492842373 1.954631976 0.000066305
C -4.817485487 -1.135908013 0.000122085
H -2.986021811 -2.278946821 -0.000085259
C -5.363147933 0.138768031 0.000228023
H -4.959510114 2.247887663 0.000289516
H -5.463845845 -2.005117809 0.000134933
H -6.438815195 0.268613100 0.000323271
H 4.730681722 -0.188232206 0.000040295
t1DASH
* Energy / a.u. = -970.34283882600005
C 2.775488911 -1.149634737 -0.000070228
C 1.406407225 -1.000903727 0.000016624
C 0.840668026 0.276277386 0.000014117
C 1.674491001 1.389950067 -0.000073477
C 3.049321805 1.245032874 -0.000160856
C 3.611095149 -0.028125584 -0.000160981
H 3.210807937 -2.142263621 -0.000067871
H 0.753513365 -1.863403455 0.000088900
H 1.219997574 2.373162916 -0.000070925
H 3.684142784 2.122710049 -0.000227080
N -0.539791071 0.541905337 0.000106273
N -1.272339427 -0.464302487 0.000136339
C -2.657005097 -0.195912883 0.000119449
C -3.215243453 1.083731005 0.000170430
C -3.485054418 -1.314405085 0.000064874
C -4.588850764 1.227877567 0.000160831
H -2.557500633 1.942404149 0.000219929
C -4.862059037 -1.162667611 0.000052164
H -3.023986986 -2.294475675 0.000032370
C -5.416079464 0.108424628 0.000099731
H -5.025211097 2.219857777 0.000203801
H -5.502821758 -2.036064727 0.000006924
H -6.492543448 0.231504544 0.000093492
S 5.348120365 -0.309892148 -0.000261165
H 5.720082511 0.980800439 -0.000364668
19
t1DAS-
* Energy / a.u. = -969.81320055699996
C 2.842437044 -1.156576954 -0.000074885
C 1.482242719 -1.037246116 -0.000044109
C 0.869299853 0.237330198 -0.000023458
C 1.710784083 1.367395314 -0.000035652
C 3.074243443 1.246465050 -0.000066638
C 3.712852171 -0.024111136 -0.000087696
H 3.307889831 -2.135678049 -0.000090797
H 0.844148132 -1.912261567 -0.000035006
H 1.236375758 2.343483279 -0.000019752
H 3.707151160 2.125915612 -0.000075939
N -0.475665815 0.471307674 0.000007515
N -1.240045669 -0.543039188 0.000018548
C -2.600222502 -0.229315746 0.000059927
C -3.132512109 1.068486628 0.000091935
C -3.487967641 -1.310361873 0.000069542
C -4.501009843 1.261524791 0.000131893
H -2.444272142 1.903184569 0.000084311
C -4.857271449 -1.108658040 0.000109436
H -3.065381089 -2.308404937 0.000044564
C -5.376741775 0.179607639 0.000141071
H -4.896644334 2.272310844 0.000156449
H -5.525814831 -1.963097926 0.000116001
H -6.448735960 0.340777473 0.000172460
S 5.403071966 -0.194801538 -0.000126720
t1DA(SH)2
* Energy / a.u. = -1368.4165269699999
C 3.698550302 1.133682451 0.000425530
C 2.327507731 1.004852910 0.000034683
C 1.742379434 -0.263935264 -0.000318065
C 2.560816127 -1.389417054 -0.000269324
C 3.937413939 -1.264269253 0.000116703
C 4.518219193 0.000460299 0.000472998
H 4.148085859 2.119973444 0.000691733
H 1.687735476 1.877065274 -0.000018455
H 2.092563357 -2.366125103 -0.000552411
H 4.559370965 -2.151126614 0.000141402
N 0.359301286 -0.509157398 -0.000779521
N -0.359335751 0.509157581 -0.000787369
C -1.742413975 0.263935650 -0.000400278
C -2.327542506 -1.004852412 -0.000102286
C -2.560850502 1.389417574 -0.000370151
C -3.698585134 -1.133681718 0.000217100
H -1.687770421 -1.877064898 -0.000140738
C -3.937448348 1.264270016 -0.000055776
H -2.092597546 2.366125540 -0.000610185
C -4.518253857 -0.000459446 0.000246056
H -4.148120831 -2.119972656 0.000440934
H -4.559405223 2.151127484 -0.000044588
S 6.258905964 0.257240746 0.000970645
H 6.611601936 -1.038866116 0.000865481
20
S -6.258940764 -0.257239489 0.000651134
H -6.611636710 1.038867450 0.000553747
t1DAS2=
* Energy / a.u. = -1367.2720875499999
C 3.726547944 -1.125845733 -0.000093117
C 2.355988727 -1.002121298 -0.000067202
C 1.744482013 0.262977699 -0.000047716
C 2.588690511 1.380053565 -0.000055711
C 3.962248143 1.253073021 -0.000081804
C 4.600194888 -0.007992149 -0.000101626
H 4.181674011 -2.111080843 -0.000108196
H 1.718454779 -1.878562185 -0.000061568
H 2.121312742 2.360563625 -0.000040757
H 4.591998042 2.136340024 -0.000087735
N 0.373088050 0.508274881 -0.000021274
N -0.373087744 -0.508273384 -0.000013103
C -1.744481775 -0.262976307 0.000033510
C -2.355988579 1.002122615 0.000070080
C -2.588690148 -1.380052264 0.000044776
C -3.726547826 1.125846936 0.000114802
H -1.718454685 1.878563547 0.000061824
C -3.962247796 -1.253071832 0.000089526
H -2.121312281 -2.360562287 0.000016584
C -4.600194616 0.007993278 0.000127070
H -4.181673956 2.111082024 0.000142345
H -4.591997634 -2.136338892 0.000096965
S 6.318744542 -0.182859278 -0.000134716
S -6.318744355 0.182860237 0.000183042
c1DA
* Energy / a.u. = -572.24584774200002
C -1.692807484 -0.772489053 -0.893592259
C -0.608031409 0.078984492 -1.018398932
C -0.539095305 1.224879489 -0.230448391
C -1.572774855 1.527425552 0.650128870
C -2.634579476 0.651037755 0.795828975
C -2.699203761 -0.500352514 0.022972926
H -1.750745412 -1.657652605 -1.515687153
H 0.177313851 -0.134468597 -1.731871966
H -1.525534280 2.451014590 1.214280278
H -3.425579771 0.877929804 1.500468701
N 0.467235432 2.218831927 -0.406317039
N 1.675283515 1.968698439 -0.444442498
C 2.226499875 0.691242630 -0.134871587
C 1.928684690 0.010782594 1.042816128
C 3.226654404 0.218259551 -0.978314299
C 2.608905201 -1.155707350 1.349280343
H 1.178322301 0.401433423 1.717881619
C 3.874866995 -0.968898171 -0.682966166
H 3.479926471 0.791650262 -1.861825513
C 3.569766813 -1.658395312 0.482650674
H 2.384197812 -1.677909061 2.271604216
21
H 4.636143245 -1.346807557 -1.354768955
H 4.092137793 -2.575876390 0.724356649
H -3.540743424 -1.175012938 0.121506177
c1DASH
* Energy / a.u. = -970.31853615299997
C -1.677994069 -0.588257338 -0.937881013
C -0.539644698 0.193705466 -0.936480165
C -0.455829298 1.306681574 -0.101914095
C -1.544934580 1.638576120 0.697636847
C -2.667962294 0.833968760 0.728778202
C -2.745014152 -0.288813288 -0.091521033
H -1.739119108 -1.442882833 -1.601316934
H 0.279562922 -0.052922568 -1.598663638
H -1.493522240 2.537336880 1.300249455
H -3.495884493 1.094577298 1.377005001
N 0.609541185 2.247863460 -0.138002228
N 1.803934149 1.935056815 -0.184286921
C 2.280587398 0.604689639 -0.009950241
C 1.944048893 -0.165461119 1.100638071
C 3.251403106 0.155397415 -0.899526140
C 2.554155026 -1.393376697 1.292508810
H 1.217740324 0.204415533 1.813060516
C 3.829469552 -1.089892568 -0.719362474
H 3.537817266 0.792435169 -1.727568851
C 3.484343598 -1.867624267 0.377453655
H 2.298872959 -1.986044273 2.162838175
H 4.567717115 -1.446408971 -1.427603365
H 3.952045586 -2.832622915 0.529012802
S -4.150268786 -1.350361784 -0.136666187
H -4.873012362 -0.695723508 0.786946752
c1DAS-
* Energy / a.u. = -969.78702965100001
C -1.699328275 -0.854657218 -0.582537915
C -0.561973406 -0.092852471 -0.563977105
C -0.578467770 1.221095073 -0.040693118
C -1.820899442 1.710875685 0.412492886
C -2.948485452 0.934721100 0.428537426
C -2.945921612 -0.397998436 -0.064183890
H -1.675692175 -1.851107915 -1.008438027
H 0.346398342 -0.500002612 -0.986532558
H -1.843522182 2.735831808 0.767997077
H -3.884222871 1.330102742 0.805882032
N 0.445654439 2.147200499 -0.007310351
N 1.674903254 1.908914372 -0.137507534
C 2.271640452 0.640379562 -0.040315469
C 2.117518280 -0.167503044 1.093733556
C 3.222824581 0.272256575 -0.994929735
C 2.878661761 -1.310897371 1.247584469
H 1.389303784 0.113772118 1.844392275
C 3.966759593 -0.886649237 -0.843142693
H 3.363053381 0.915936190 -1.855596685
22
C 3.802424060 -1.687868886 0.278140736
H 2.744593661 -1.922798637 2.133174061
H 4.687261478 -1.162814036 -1.605874503
H 4.390036969 -2.589998070 0.401114647
S -4.336904848 -1.377047791 -0.067512582
c1DA(SH)2
* Energy / a.u. = -1368.3911176100000
C 2.193368327 -0.586233342 1.019055505
C 1.282722202 0.449909574 0.954511349
C 1.416135232 1.440861366 -0.016474275
C 2.496970308 1.392130988 -0.891040669
C 3.385842950 0.334303488 -0.854267057
C 3.242345407 -0.666223588 0.103601427
H 2.088757759 -1.343462958 1.787145328
H 0.473755692 0.498193164 1.671640410
H 2.626300111 2.195788218 -1.605855901
H 4.207012764 0.300547395 -1.560075656
N 0.615992770 2.614781651 -0.053660232
N -0.616055657 2.614749338 0.053815945
C -1.416137908 1.440788665 0.016601702
C -1.282688561 0.449888962 -0.954431916
C -2.496950902 1.391957679 0.891188830
C -2.193273604 -0.586306135 -1.019000777
H -0.473736216 0.498250362 -1.671571968
C -3.385768594 0.334084704 0.854380198
H -2.626311499 2.195572983 1.606045670
C -3.242230896 -0.666393804 -0.103532711
H -2.088625976 -1.343504227 -1.787116731
H -4.206929702 0.300257243 1.560195522
S 4.346860465 -2.032346488 0.239189704
H 5.145866770 -1.692439072 -0.785502926
S -4.346689500 -2.032557027 -0.239180704
H -5.145546743 -1.692878139 0.785703933
c1DAS2=
* Energy / a.u. = -1367.2390082600000
C -2.444179269 -0.842510217 -0.748199995
C -1.392193138 0.045244838 -0.666034204
C -1.500310307 1.230154940 0.083146862
C -2.729173014 1.455633836 0.722721602
C -3.762693994 0.546369089 0.675397457
C -3.675582630 -0.648586521 -0.074471364
H -2.340959057 -1.737897777 -1.351709035
H -0.477174369 -0.167776658 -1.204624325
H -2.840670656 2.392813030 1.260680038
H -4.691763208 0.747763631 1.198251185
N -0.621076201 2.325545730 0.097283356
N 0.621072641 2.325545673 -0.097311270
C 1.500308502 1.230156290 -0.083160344
C 1.392194989 0.045259805 0.666042534
C 2.729169021 1.455625428 -0.722742436
C 2.444182129 -0.842492978 0.748220787
23
H 0.477178186 -0.167752339 1.204639780
C 3.762690916 0.546362240 -0.675405492
H 2.840664554 2.392795352 -1.260717469
C 3.675582428 -0.648580984 0.074483324
H 2.340965027 -1.737869373 1.351746927
H 4.691758573 0.747748699 -1.198265107
S -4.983583237 -1.771161264 -0.184679576
S 4.983586115 -1.771150470 0.184710765
(5) ωB97-X
t1DA
* Energy / a.u. = -572.78250413000001
C 2.828279604 -1.172553600 -0.000078527
C 1.454626816 -1.019258914 -0.000041822
C 0.909793050 0.262128794 -0.000018555
C 1.738277036 1.375086935 -0.000032031
C 3.115343825 1.215340552 -0.000068911
C 3.660748328 -0.058446540 -0.000092125
H 3.257612380 -2.166376038 -0.000096732
H 0.793166674 -1.874007508 -0.000030867
H 1.283698470 2.357363664 -0.000013219
H 3.760716095 2.084132719 -0.000079413
N -0.489997136 0.538363044 0.000019587
N -1.218132407 -0.457956075 0.000029569
C -2.617923438 -0.181723967 0.000066146
C -3.162759672 1.099662702 0.000093748
C -3.446405373 -1.294683624 0.000073238
C -4.536412794 1.252954719 0.000128012
H -2.501301299 1.954412585 0.000087807
C -4.823472523 -1.134939879 0.000107522
H -2.991825098 -2.276959567 0.000051313
C -5.368879448 0.138846121 0.000134931
H -4.965747447 2.246776341 0.000149662
H -5.468843082 -2.003733326 0.000112861
H -6.443737133 0.268031399 0.000161881
H 4.735605762 -0.187633838 -0.000120832
t1DASH
* Energy / a.u. = -970.98851965200004
C 2.782231897 -1.148099789 0.000004636
C 1.411424493 -0.999561214 -0.000025970
C 0.851692986 0.275862880 -0.000131162
C 1.678969504 1.388765991 -0.000202531
C 3.055504782 1.242863441 -0.000172556
C 3.615624824 -0.028308041 -0.000068126
H 3.217240174 -2.139988271 0.000084225
H 0.760343147 -1.862299605 0.000027623
H 1.225227041 2.371431819 -0.000283777
H 3.689903543 2.119995753 -0.000228581
N -0.546048154 0.541371324 -0.000180159
24
N -1.268006689 -0.460464066 -0.000145368
C -2.669081756 -0.194080696 0.000001517
C -3.223058791 1.083490286 0.000155558
C -3.490132538 -1.312701801 -0.000023638
C -4.597729517 1.227272798 0.000280617
H -2.567880683 1.943050013 0.000172420
C -4.868218015 -1.162421994 0.000098995
H -3.029012980 -2.291921315 -0.000143043
C -5.422557557 0.107519081 0.000252425
H -5.033872900 2.218124822 0.000401164
H -5.507499087 -2.035702571 0.000076733
H -6.498268854 0.229233788 0.000350545
S 5.358377184 -0.308609174 -0.000017618
H 5.730477948 0.976763540 -0.000154928
t1DAS-
* Energy / a.u. = -970.44895795499997
C 2.854189665 -1.155607560 -0.000171337
C 1.492230469 -1.041499948 -0.000038909
C 0.879228375 0.227978680 0.000087044
C 1.708681721 1.360270287 0.000066942
C 3.074709487 1.246105422 -0.000065345
C 3.719824744 -0.020042868 -0.000194623
H 3.321344372 -2.132794407 -0.000262481
H 0.861746958 -1.921359252 -0.000022708
H 1.231903233 2.334649160 0.000163834
H 3.701490961 2.128927183 -0.000074563
N -0.482010850 0.456150035 0.000231642
N -1.235559326 -0.546782581 0.000242446
C -2.615530961 -0.227147116 0.000156602
C -3.136745540 1.068509520 0.000093238
C -3.494878488 -1.307096270 0.000157998
C -4.506078312 1.264982226 0.000026922
H -2.447981649 1.901663664 0.000099608
C -4.865586424 -1.104738857 0.000092980
H -3.072051540 -2.304034668 0.000212898
C -5.379958291 0.183550227 0.000025447
H -4.900021676 2.274900070 -0.000022043
H -5.535153020 -1.956837499 0.000094893
H -6.450920220 0.346045569 -0.000024882
S 5.415337313 -0.181555015 -0.000352603
t1DA(SH)2
* Energy / a.u. = -1369.1945162300001
C 3.706816825 1.132215568 0.000131816
C 2.333939262 1.004373509 0.000122506
C 1.754688374 -0.262411765 0.000124536
C 2.565385880 -1.387619692 0.000135627
C 3.943911482 -1.262433744 0.000145016
C 4.523343580 0.000079112 0.000143044
H 4.156657160 2.117470607 0.000130952
H 1.696303800 1.877091803 0.000114535
H 2.097117422 -2.363450817 0.000137063
25
H 4.564903884 -2.149111536 0.000153412
N 0.353698309 -0.506575965 0.000118694
N -0.353732769 0.506575243 0.000110788
C -1.754722986 0.262411622 0.000041253
C -2.333974529 -1.004373354 -0.000015191
C -2.565419958 1.387619946 0.000034131
C -3.706852163 -1.132214749 -0.000077203
H -1.696339542 -1.877091980 -0.000008709
C -3.943945608 1.262434682 -0.000027930
H -2.097151017 2.363450836 0.000078581
C -4.523378311 -0.000077907 -0.000084082
H -4.156692982 -2.117469568 -0.000120442
H -4.564937586 2.149112767 -0.000032741
S 6.270065496 0.253966302 0.000153565
H 6.622556999 -1.036919137 0.000173816
S -6.270100319 -0.253964270 -0.000165319
H -6.622590702 1.036921485 -0.000138718
t1DAS2=
* Energy / a.u. = -1368.0414473599999
C 3.734937459 -1.125801515 -0.000167617
C 2.362304672 -1.003263914 -0.000059933
C 1.758567994 0.258670334 0.000036873
C 2.591031762 1.375932158 0.000019810
C 3.967248474 1.250345097 -0.000087833
C 4.604221214 -0.007833429 -0.000187777
H 4.189463957 -2.110102339 -0.000240438
H 1.727813203 -1.880931498 -0.000046576
H 2.123046418 2.355212584 0.000095222
H 4.594683308 2.134139724 -0.000097899
N 0.365547285 0.503148933 0.000153457
N -0.365547102 -0.503148153 0.000161929
C -1.758567775 -0.258669353 0.000119876
C -2.362304213 1.003265010 0.000078749
C -2.591031735 -1.375931027 0.000121413
C -3.734936980 1.125802860 0.000041305
H -1.727812598 1.880932492 0.000078599
C -3.967248419 -1.250343711 0.000084214
H -2.123046547 -2.355211543 0.000153696
C -4.604220941 0.007834938 0.000041035
H -4.189463314 2.110103774 0.000010897
H -4.594683425 -2.134138227 0.000086993
S 6.329451615 -0.179441247 -0.000322816
S -6.329451315 0.179443052 -0.000007178
c1DA
* Energy / a.u. = -572.76108121200002
C -1.629456584 -0.764913339 -0.954746452
C -0.579634197 0.127764395 -1.095288574
C -0.516956977 1.244155480 -0.271503864
C -1.515503625 1.484894290 0.661754886
C -2.545543348 0.571894307 0.816453085
C -2.605634571 -0.554305135 0.008262011
26
H -1.682414374 -1.632517702 -1.599805889
H 0.185128353 -0.037116481 -1.842842043
H -1.471843109 2.387331957 1.258269251
H -3.313085275 0.749349248 1.558791222
N 0.478144862 2.266450604 -0.443981927
N 1.685899708 2.028623147 -0.424455800
C 2.216368247 0.732106603 -0.104010287
C 1.930649534 0.093378592 1.095650571
C 3.152693210 0.198014563 -0.978115916
C 2.562073419 -1.101757748 1.398737299
H 1.223243397 0.531768895 1.787252851
C 3.757034126 -1.012487019 -0.681513915
H 3.395696077 0.738830842 -1.883982727
C 3.464175488 -1.664631730 0.507648738
H 2.344516007 -1.597716986 2.335942252
H 4.471842800 -1.439288391 -1.373293530
H 3.948956329 -2.602253551 0.746368886
H -3.419506277 -1.258973882 0.118680671
c1DASH
* Energy / a.u. = -970.96623734800005
C -1.630384164 -0.550686478 -1.019300910
C -0.519197297 0.271424204 -1.042126751
C -0.429001384 1.340381532 -0.159441381
C -1.473491196 1.597895358 0.715954779
C -2.569832657 0.755272267 0.763117274
C -2.656642915 -0.326195755 -0.106225763
H -1.699635073 -1.376786634 -1.716037163
H 0.273700636 0.084424710 -1.753905093
H -1.416218815 2.464243819 1.362604721
H -3.367256633 0.954643114 1.467758699
N 0.633017738 2.305939712 -0.203967124
N 1.823597630 1.991728092 -0.185086355
C 2.269216172 0.640981700 0.014920524
C 1.919775069 -0.089159502 1.143658853
C 3.191021487 0.135073097 -0.890792188
C 2.471022595 -1.344370338 1.341384726
H 1.225118727 0.325618815 1.862426674
C 3.715113012 -1.133075736 -0.700933482
H 3.486027015 0.742657661 -1.736928419
C 3.357146982 -1.875419267 0.415228789
H 2.203351244 -1.912252246 2.223131977
H 4.418491426 -1.535920257 -1.418312299
H 3.779132253 -2.859653017 0.570952453
S -4.031498890 -1.436554429 -0.123050993
H -4.744519963 -0.825898422 0.830353450
c1DAS-
* Energy / a.u. = -970.42522927100003
C -1.615580595 -0.869130604 -0.591753297
C -0.490369216 -0.085870716 -0.553742525
C -0.544683513 1.226952835 -0.041599700
C -1.799379934 1.697558737 0.380133438
