2a-tddft

JOB |

Atomic coordinates [Å]

481
2a-tddft
Au	-2.381293	0.438241	-1.139108
Au	-1.904705	-1.497441	1.151346
Au	-0.436885	-2.382190	-1.139504
Au	1.496921	-1.903049	1.152555
C	-3.715007	0.630958	-2.707948
C	-5.424313	1.303719	-4.037721
C	-6.555489	1.903541	-4.596510
H	-7.128125	2.652855	-4.054726
C	-6.930690	1.488860	-5.874448
C	-6.199013	0.510662	-6.573137
C	-5.074314	-0.096973	-6.013245
H	-4.525853	-0.868123	-6.549684
C	-4.697260	0.315399	-4.731455
C	-5.134349	2.472760	-1.800222
H	-4.457172	2.275997	-0.957005
H	-4.861939	3.451117	-2.206268
C	-6.583526	2.466353	-1.363078
C	-7.387390	3.613730	-1.541377
C	-8.721571	3.585349	-1.116591
H	-9.334565	4.480339	-1.253456
C	-9.288204	2.456230	-0.516610
C	-8.474503	1.330683	-0.348989
H	-8.891141	0.433604	0.118562
C	-7.134719	1.318932	-0.756012
C	-6.851751	4.870926	-2.179263
H	-6.532228	4.696147	-3.218400
H	-5.986009	5.266365	-1.629125
H	-7.618078	5.657337	-2.190749
C	-10.709658	2.469135	-0.018733
H	-10.748593	2.780187	1.040425
H	-11.171017	1.471915	-0.080554
H	-11.333148	3.174185	-0.588477
C	-6.326173	0.067078	-0.560406
H	-6.227524	-0.489140	-1.504196
H	-6.814953	-0.593067	0.164168
H	-5.301779	0.259191	-0.210288
C	-2.656621	-1.105430	-4.154957
H	-2.174272	-1.319371	-3.188423
H	-1.879947	-0.673547	-4.798342
C	-3.234751	-2.360199	-4.772649
C	-2.791276	-2.826803	-6.031528
C	-3.385645	-3.962161	-6.591421
H	-3.025760	-4.322290	-7.558553
C	-4.421272	-4.650454	-5.949719
C	-4.836903	-4.179934	-4.702103
H	-5.646389	-4.695703	-4.180060
C	-4.254042	-3.059588	-4.096510
C	-1.719778	-2.115843	-6.821748
H	-2.084037	-1.160258	-7.233352
H	-1.389386	-2.733652	-7.667779
H	-0.832663	-1.889151	-6.216207
C	-5.047657	-5.864846	-6.581740
H	-5.475726	-5.625005	-7.568731
H	-5.851328	-6.279414	-5.955896
H	-4.295465	-6.654724	-6.740740
C	-4.758479	-2.617907	-2.749698
H	-5.317101	-3.426989	-2.261113
H	-5.445981	-1.763822	-2.848313
H	-3.949964	-2.298284	-2.075972
C	-2.999405	-2.291502	2.716114
C	-4.197021	-3.679208	4.050807
C	-4.913385	-4.738471	4.613278
H	-5.057051	-5.674510	4.078509
C	-5.450589	-4.539661	5.885094
C	-5.275910	-3.324648	6.573343
C	-4.570145	-2.261050	6.008854
H	-4.459017	-1.316653	6.537485
C	-4.032179	-2.457077	4.732879
C	-3.372483	-4.599559	1.834690
H	-2.840433	-4.127977	0.996678
H	-2.695117	-5.341853	2.266358
C	-4.658358	-5.259274	1.384531
C	-5.670337	-4.493618	0.771952
C	-6.859056	-5.117980	0.369487
H	-7.638084	-4.512623	-0.103199
C	-7.071146	-6.487962	0.547491
C	-6.048994	-7.232495	1.147751
H	-6.185515	-8.308234	1.289064
C	-4.849345	-6.647769	1.567713
C	-5.522268	-3.012902	0.560254
H	-4.522594	-2.719924	0.208373
H	-5.692182	-2.459284	1.495094
H	-6.256517	-2.659607	-0.171568
C	-8.335060	-7.156607	0.073360
H	-9.131112	-6.425387	-0.129631
H	-8.711234	-7.878782	0.814651
H	-8.154655	-7.718449	-0.859946
C	-3.797040	-7.520029	2.205458
H	-2.852077	-7.491859	1.643724
H	-4.127800	-8.566856	2.236291
H	-3.576664	-7.207069	3.237853
C	-2.903275	-0.244502	4.136419
H	-2.598031	0.167161	3.161657
H	-2.002857	-0.249775	4.763138
C	-3.995655	0.590955	4.767565
C	-3.799175	1.222125	6.017667
C	-4.846264	1.950562	6.590559
H	-4.679178	2.446564	7.549990
C	-6.095122	2.067859	5.970319
C	-6.265618	1.444937	4.731794
H	-7.231747	1.516508	4.226494
C	-5.236428	0.723532	4.112981
C	-2.503814	1.105361	6.782677
H	-2.490105	1.804157	7.630027
H	-1.628596	1.330342	6.159234
H	-2.360218	0.090513	7.187988
C	-7.203250	2.856135	6.616138
H	-8.116574	2.851873	6.003606
H	-6.898463	3.904276	6.769418
H	-7.458069	2.447608	7.607648
C	-5.496283	0.084706	2.775334
H	-6.376863	0.530700	2.294359
H	-5.697543	-0.992205	2.885578
H	-4.642888	0.179717	2.088025
C	-0.629964	-3.716017	-2.708089
C	-1.304013	-5.424852	-4.037857
C	-1.904539	-6.555662	-4.596675
H	-2.653387	-7.128532	-4.054505
C	-1.491150	-6.930219	-5.875223
C	-0.513623	-6.198255	-6.574549
C	0.094603	-5.073854	-6.014716
H	0.865197	-4.525094	-6.551652
C	-0.316418	-4.697475	-4.732292
C	-2.470979	-5.135210	-1.799068
H	-3.449431	-4.861492	-2.203947
H	-2.272489	-4.458695	-0.955709
C	-2.465605	-6.584663	-1.362838
C	-3.613877	-7.387306	-1.540971
C	-3.586717	-8.721665	-1.116696
H	-4.482441	-9.333639	-1.253316
C	-2.457993	-9.289640	-0.517250
C	-1.331495	-8.477189	-0.349883
H	-0.434626	-8.894970	0.117051
C	-1.318445	-7.137311	-0.756582
C	-4.870716	-6.850004	-2.178020
H	-5.657721	-7.615718	-2.190535
H	-4.695908	-6.529043	-3.216681
H	-5.265563	-5.984788	-1.626641
C	-2.472039	-10.711315	-0.020041
H	-2.780461	-10.750254	1.039885
H	-1.475728	-11.174285	-0.084560
H	-3.179511	-11.333363	-0.588344
C	-0.065594	-6.330216	-0.561076
H	-0.256775	-5.305531	-0.211269
H	0.491297	-6.232659	-1.504603
H	0.593593	-6.819355	0.164247
C	1.105593	-2.657722	-4.156248
H	1.319797	-2.174845	-3.190040
H	0.673466	-1.881465	-4.799948
C	2.360275	-3.236103	-4.773937
C	3.059591	-4.255475	-4.097868
C	4.180090	-4.838192	-4.703329
H	4.695837	-5.647644	-4.181196
C	4.650797	-4.422356	-5.950802
C	3.962576	-3.386645	-6.592452
H	4.322980	-3.026427	-7.559356
C	2.827223	-2.792286	-6.032551
C	2.617898	-4.759880	-2.751053
H	2.298769	-3.951222	-2.077254
H	3.426930	-5.318808	-2.262728
H	1.763545	-5.447092	-2.849304
C	5.865476	-5.048339	-6.582644
H	6.279949	-5.852279	-5.957080
H	6.655301	-4.295972	-6.741072
H	5.626032	-5.476084	-7.569879
C	2.116520	-1.720462	-6.822416
H	2.734464	-1.389524	-7.668141
H	1.889500	-0.833678	-6.216507
H	1.160993	-2.084483	-7.234385
C	2.290220	-2.997614	2.717592
C	2.455264	-4.031888	4.733604
C	2.258817	-4.571067	6.008994
H	1.314058	-4.460906	6.537186
C	3.322410	-5.276953	6.573363
C	4.537800	-5.450603	5.885522
C	4.736976	-4.912326	4.614208
H	5.673312	-5.055212	4.079734
C	3.677759	-4.195757	4.051934
C	0.242634	-2.902971	4.136934
H	-0.168461	-2.597363	3.162059
H	0.247114	-2.002943	4.764219
C	-0.592718	-3.996046	4.766936
C	-0.724772	-5.236269	4.111217
C	-1.446593	-6.265982	4.728642
H	-1.517791	-7.231691	4.222485
C	-2.070310	-6.096527	5.966926
C	-1.953199	-4.848299	6.588473
H	-2.449787	-4.682103	7.547757
C	-1.224396	-3.800702	6.016955
C	-0.084394	-5.495136	2.774107
H	0.992689	-5.694593	2.885866
H	-0.179971	-4.642044	2.086517
H	-0.528214	-6.376714	2.293086
C	-2.859398	-7.205062	6.611079
H	-2.855855	-8.117469	5.997179
H	-3.907305	-6.899777	6.765062
H	-2.450920	-7.461755	7.602128
C	-1.107706	-2.506126	6.783353
H	-1.807627	-2.492647	7.629770
H	-1.331064	-1.630232	6.160308
H	-0.093244	-2.363519	7.190073
C	4.598725	-3.369254	1.836796
H	5.340206	-2.691961	2.269951
H	4.127484	-2.835819	0.999436
C	5.258532	-4.654618	1.385501
C	6.646825	-4.846110	1.569421
C	7.231501	-6.045659	1.149048
H	8.307124	-6.182533	1.290872
C	6.487073	-7.067081	0.547455
C	5.117275	-6.854366	0.368503
H	4.512018	-7.632880	-0.105166
C	4.492944	-5.665835	0.771509
C	7.518925	-3.794078	2.207806
H	7.491932	-2.849484	1.645370
H	8.565513	-4.125431	2.240348
H	7.204608	-3.572621	3.239535
C	7.155574	-8.330858	0.072751
H	7.879172	-8.706280	0.813047
H	7.715731	-8.150695	-0.861602
H	6.424452	-9.127493	-0.128313
C	3.012379	-5.516958	0.558759
H	2.659259	-6.251523	-0.172760
H	2.720745	-4.517221	0.205974
H	2.458178	-5.685705	1.493399
H	-7.816144	1.928264	-6.338756
H	-6.525415	0.209471	-7.570905
H	-6.025113	-5.342495	6.351993
H	-5.714435	-3.204057	7.566300
H	-1.931104	-7.815399	-6.339531
H	-0.213423	-6.524227	-7.572757
H	3.201310	-5.716892	7.565631
H	5.340826	-6.024827	6.352482
N	-4.782511	1.467729	-2.809413
N	-3.659237	-0.068589	-3.878049
N	-3.541330	-3.533802	2.827608
N	-3.293931	-1.636028	3.876040
N	-1.466704	-4.783569	-2.809094
N	0.068741	-3.660071	-3.878670
N	1.634459	-3.292922	3.877132
N	3.532572	-3.539334	2.829110
Au	2.381134	-0.438764	-1.139947
Au	1.904955	1.497171	1.151231
Au	0.437582	2.382090	-1.139425
Au	-1.498023	1.904752	1.152372
C	3.714684	-0.631813	-2.708602
C	5.424082	-1.304775	-4.038131
C	6.555265	-1.904688	-4.596827
H	7.127960	-2.653864	-4.054929
C	6.930465	-1.490243	-5.874844
C	6.198748	-0.512240	-6.573762
C	5.074019	0.095451	-6.014006
H	4.525489	0.866430	-6.550617
C	4.697014	-0.316619	-4.732103
C	5.134160	-2.472935	-1.800016
H	4.456978	-2.275612	-0.956940
H	4.861774	-3.451627	-2.205259
C	6.583320	-2.466211	-1.362866
C	7.387432	-3.613380	-1.541273
C	8.721512	-3.584841	-1.116165
H	9.334707	-4.479697	-1.253021
C	9.287720	-2.455822	-0.515600
C	8.473810	-1.330396	-0.348020
H	8.890204	-0.433295	0.119704
C	7.134178	-1.318787	-0.755488
C	6.851982	-4.870563	-2.179323
H	6.531268	-4.695486	-3.218028
H	5.986961	-5.266628	-1.628510
H	7.618696	-5.656581	-2.191836
C	10.709118	-2.468498	-0.017557
H	10.747948	-2.779282	1.041682
H	11.170403	-1.471252	-0.079548
H	11.332738	-3.173626	-0.587060
C	6.325269	-0.067115	-0.560353
H	6.225676	0.488238	-1.504537
H	6.814364	0.594018	0.163107
H	5.301298	-0.259360	-0.209086
C	2.656326	1.104284	-4.156001
H	2.173680	1.318260	-3.189620
H	1.879878	0.672210	-4.799525
C	3.234405	2.359172	-4.773525
C	2.790976	2.825936	-6.032351
C	3.385288	3.961441	-6.592023
H	3.025447	4.321670	-7.559135
C	4.420743	4.649804	-5.950108
C	4.836217	4.179217	-4.702472
H	5.645536	4.694993	-4.180169
C	4.253410	3.058705	-4.097120
C	1.719675	2.114973	-6.822816
H	2.084346	1.159808	-7.235038
H	1.388967	2.733115	-7.668487
H	0.832652	1.887544	-6.217407
C	5.047089	5.864331	-6.581910
H	5.475126	5.624703	-7.568966
H	5.850784	6.278760	-5.956006
H	4.294893	6.654245	-6.740684
C	4.757440	2.617121	-2.750149
H	5.313975	3.426889	-2.260364
H	5.446326	1.764093	-2.848080
H	3.948741	2.296284	-2.077199
C	3.000613	2.290710	2.715483
C	4.198694	3.678264	4.049922
C	4.915497	4.737347	4.612172
H	5.058901	5.673482	4.077516
C	5.453178	4.538362	5.883758
C	5.278849	3.323223	6.571869
C	4.572827	2.259728	6.007514
H	4.461926	1.315244	6.536040
C	4.034147	2.456037	4.731882
C	3.372663	4.599191	1.834552
H	2.840091	4.127636	0.996828
H	2.695299	5.341235	2.266664
C	4.658385	5.258994	1.384183
C	5.670308	4.493260	0.771623
C	6.859034	5.117534	0.369078
H	7.637914	4.512174	-0.103851
C	7.071102	6.487558	0.546864
C	6.049053	7.232157	1.147218
H	6.185667	8.307881	1.288559
C	4.849426	6.647490	1.567334
C	5.521662	3.012667	0.559440
H	4.521477	2.720435	0.208436
H	5.692084	2.458521	1.493899
H	6.255087	2.659435	-0.173218
C	8.335104	7.156062	0.072765
H	9.131852	6.424951	-0.127889
H	8.709996	7.880020	0.812956
H	8.155332	7.715825	-0.861918
C	3.797128	7.519739	2.205097
H	2.852589	7.492369	1.642626
H	4.128325	8.566395	2.237070
H	3.575741	7.205937	3.237009
C	2.904948	0.243598	4.135442
H	2.600865	-0.168274	3.160420
H	2.003760	0.248456	4.761071
C	3.997062	-0.591417	4.767561
C	3.799779	-1.222595	6.017555
C	4.846506	-1.951004	6.591125
H	4.678782	-2.447091	7.550401
C	6.095851	-2.068083	5.971815
C	6.267298	-1.444778	4.733617
H	7.233897	-1.516076	4.229146
C	5.238484	-0.723413	4.114096
C	2.503875	-1.106026	6.781688
H	2.489865	-1.804441	7.629339
H	1.629251	-1.331674	6.157663
H	2.359568	-0.091048	7.186445
C	7.203462	-2.856581	6.618253
H	8.117263	-2.852149	6.006439
H	6.898490	-3.904761	6.770932
H	7.457499	-2.448408	7.610107
C	5.499605	-0.083809	2.777030
H	6.380239	-0.530022	2.296365
H	5.701482	0.992924	2.888286
H	4.646694	-0.177718	2.089016
C	0.630586	3.715778	-2.708019
C	1.304100	5.424756	-4.037820
C	1.904443	6.555638	-4.596671
H	2.653492	7.128407	-4.054653
C	1.490634	6.930360	-5.875037
C	0.512893	6.198460	-6.574129
C	-0.095116	5.073952	-6.014270
H	-0.865823	4.525232	-6.551078
C	0.316305	4.697417	-4.732017
C	2.472078	5.134915	-1.799671
H	3.450340	4.862159	-2.205651
H	2.274857	4.457610	-0.956662
C	2.466041	6.584029	-1.362371
C	3.614001	7.387230	-1.539932
C	3.586342	8.721252	-1.114606
H	4.481820	9.333684	-1.250779
C	2.457467	9.288278	-0.514575
C	1.331264	8.475272	-0.347776
H	0.434250	8.892366	0.119490
C	1.318686	7.135730	-0.755544
C	4.871119	6.850789	-2.177213
H	5.657644	7.616996	-2.189779
H	4.696419	6.529725	-3.215863
H	5.266576	5.985823	-1.625864
C	2.470976	10.709588	-0.016302
H	2.779252	10.747837	1.043691
H	1.474517	11.172274	-0.080596
H	3.178305	11.332300	-0.584054
C	0.066215	6.327874	-0.560679
H	0.257647	5.303667	-0.209644
H	-0.489418	6.229012	-1.504785
H	-0.594261	6.817177	0.163332
C	-1.105199	2.657299	-4.155687
H	-1.319413	2.174746	-3.189320
H	-0.672996	1.880789	-4.799047
C	-2.359886	3.235517	-4.773508
C	-3.059281	4.254879	-4.097517
C	-4.179651	4.837669	-4.703150
H	-4.695488	5.647056	-4.181012
C	-4.650164	4.421904	-5.950711
C	-3.961926	3.386130	-6.592245
H	-4.322184	3.025960	-7.559219
C	-2.826699	2.791713	-6.032175
C	-2.617824	4.759305	-2.750628
H	-2.297921	3.950773	-2.077036
H	-3.427395	5.317205	-2.262036
H	-1.764217	5.447446	-2.848756
C	-5.864651	5.048000	-6.582814
H	-6.279125	5.852059	-5.957403
H	-6.654529	4.295699	-6.741274
H	-5.624995	5.475601	-7.570060
C	-2.116061	1.719683	-6.821793
H	-2.733937	1.388713	-7.667560
H	-1.889301	0.832969	-6.215679
H	-1.160446	2.083531	-7.233696
C	-2.290919	2.999694	2.717086
C	-2.455474	4.033695	4.733277
C	-2.258777	4.572677	6.008717
H	-1.313981	4.462297	6.536795
C	-3.322254	5.278468	6.573419
C	-4.537733	5.452367	5.885798
C	-4.737116	4.914414	4.614377
H	-5.673554	5.057388	4.080110
C	-3.678077	4.197771	4.051854
C	-0.243268	2.904184	4.136309
H	0.167916	2.599038	3.161326
H	-0.248048	2.003760	4.763024
C	0.592119	3.996810	4.767015
C	0.724543	5.237280	4.111852
C	1.445845	6.266836	4.730155
H	1.517242	7.232756	4.224410
C	2.068842	6.096938	5.968735
C	1.951701	4.848346	6.589554
H	2.447841	4.681737	7.548995
C	1.223410	3.800886	6.017128
C	0.085653	5.496369	2.774115
H	-0.991458	5.696700	2.884072
H	0.181342	4.643019	2.086825
H	0.530975	6.377193	2.293067
C	2.857369	7.205287	6.613868
H	2.852974	8.118399	6.001022
H	3.905556	6.900559	6.767049
H	2.449117	7.460525	7.605381
C	1.106770	2.505828	6.782696
H	1.806175	2.492149	7.629541
H	1.330897	1.630304	6.159355
H	0.092147	2.362710	7.188788
C	-4.599586	3.371550	1.836879
H	-5.341054	2.694382	2.270253
H	-4.128622	2.838078	0.999371
C	-5.259414	4.656954	1.385713
C	-6.647777	4.848271	1.569342
C	-7.232481	6.047831	1.149032
H	-8.308130	6.184610	1.290760
C	-6.488024	7.069503	0.547910
C	-5.118157	6.856981	0.369279
H	-4.512862	7.635644	-0.104097
C	-4.493803	5.668439	0.772207
C	-7.519973	3.796262	2.207659
H	-7.492830	2.851549	1.645436
H	-8.566580	4.127584	2.239797
H	-7.206008	3.575007	3.239537
C	-7.156563	8.333264	0.073210
H	-7.880824	8.708177	0.813112
H	-7.715965	8.153299	-0.861637
H	-6.425535	9.130196	-0.127016
C	-3.013217	5.519646	0.559429
H	-2.660407	6.253528	-0.172969
H	-2.721596	4.519578	0.207609
H	-2.458838	5.689416	1.493834
H	7.815996	-1.929643	-6.339008
H	6.525140	-0.211259	-7.571597
H	6.027592	5.341263	6.350676
H	5.717846	3.202454	7.564595
H	1.930416	7.815594	-6.339408
H	0.212419	6.524505	-7.572231
H	-3.200939	5.718263	7.565725
H	-5.340693	6.026460	6.353031
N	4.782237	-1.468519	-2.809801
N	3.658995	0.067586	-3.878783
N	3.542126	3.533171	2.827143
N	3.295445	1.635172	3.875275
N	1.467308	4.783305	-2.809227
N	-0.068449	3.659853	-3.878395
N	-1.634961	3.294649	3.876592
N	-3.533165	3.541539	2.828900
Pt	-0.000392	0.000167	0.007954

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
Au1	Au244	2.860367
Au1	Pt481	2.678871
Au1	C5	2.068137
Au2	Au3	2.860991
Au2	Pt481	2.678915
Au2	C60	2.068188
Au3	Pt481	2.680077
Au3	C115	2.068050
Au4	Au241	2.860337
Au4	Pt481	2.678486
Au4	C170	2.068027
C5	N234	1.364409
C5	N233	1.360164
C6	C13	1.409485
C6	C7	1.396993
C6	N233	1.395546
C7	C9	1.394941
C7	H8	1.087618
C9	C10	1.407263
C9	H225	1.092102
C10	C11	1.395581
C10	H226	1.092152
C11	C13	1.398287
C11	H12	1.087772
C13	N234	1.397584
C14	C17	1.513688
C14	N233	1.467087
C14	H15	1.099227
C14	H16	1.093738
C17	C18	1.412254
C17	C24	1.410290
C18	C25	1.508095
C18	C19	1.400460
C19	C21	1.398556
C19	H20	1.093390
C21	C29	1.506180
C21	C22	1.398950
C22	C24	1.400295
C22	H23	1.094048
C24	C33	1.503046
C25	H26	1.101112
C25	H27	1.099333
C25	H28	1.098103
C29	H30	1.104575
C29	H31	1.100510
C29	H32	1.100202
C33	H34	1.099932
C33	H36	1.099488
C33	H35	1.095310
C37	C40	1.513348
C37	N234	1.468658
C37	H38	1.101190
C37	H39	1.097128
C40	C41	1.413919
C40	C47	1.408994
C41	C48	1.509311
C41	C42	1.398497
C42	C44	1.399304
C42	H43	1.092957
C44	C52	1.505509
C44	C45	1.396669
C45	C47	1.400587
C45	H46	1.092618
C47	C56	1.504474
C48	H49	1.102382
C48	H50	1.098460
C48	H51	1.097744
C52	H55	1.102262
C52	H53	1.102233
C52	H54	1.099743
C56	H58	1.100838
C56	H59	1.099892
C56	H57	1.097901
C60	N236	1.364485
C60	N235	1.359935
C61	C68	1.409255
C61	C62	1.396993
C61	N235	1.395453
C62	C64	1.394858
C62	H63	1.087560
C64	C65	1.407287
C64	H227	1.092069
C65	C66	1.395705
C65	H228	1.092158
C66	C68	1.398551
C66	H67	1.087973
C68	N236	1.397607
C69	C72	1.513718
C69	N235	1.466367
C69	H70	1.098968
C69	H71	1.093692
C72	C79	1.413489
C72	C73	1.409107
C73	C80	1.503084
C73	C74	1.401734
C74	C76	1.397683
C74	H75	1.093972
C76	C84	1.506441
C76	C77	1.399799
C77	C79	1.399082
C77	H78	1.093536
C79	C88	1.508278
C80	H82	1.099677
C80	H81	1.099547
C80	H83	1.095218
C84	H87	1.104207
C84	H86	1.101161
C84	H85	1.099812
C88	H91	1.101067
C88	H89	1.099679
C88	H90	1.098271
C92	C95	1.513152
C92	N236	1.468589
C92	H93	1.101273
C92	H94	1.097067
C95	C96	1.414120
C95	C102	1.409104
C96	C103	1.508918
C96	C97	1.398292
C97	C99	1.399322
C97	H98	1.092906
C99	C107	1.505460
C99	C100	1.396798
C100	C102	1.400924
C100	H101	1.092637
C102	C111	1.504966
C103	H106	1.102186
C103	H104	1.098411
C103	H105	1.097863
C107	H109	1.102266
C107	H110	1.102234
C107	H108	1.099716
C111	H113	1.101089
C111	H114	1.099865
C111	H112	1.098029
C115	N238	1.364397
C115	N237	1.360148
C116	C123	1.409490
C116	C117	1.397011
C116	N237	1.395554
C117	C119	1.394944
C117	H118	1.087613
C119	C120	1.407262
C119	H229	1.092101
C120	C121	1.395575
C120	H230	1.092152
C121	C123	1.398289
C121	H122	1.087774
C123	N238	1.397578
C124	C127	1.513684
C124	N237	1.467097
C124	H126	1.099238
C124	H125	1.093717
C127	C128	1.412266
C127	C134	1.410299
C128	C135	1.508035
C128	C129	1.400450
C129	C131	1.398552
C129	H130	1.093389
C131	C139	1.506179
C131	C132	1.398959
C132	C134	1.400303
C132	H133	1.094049
C134	C143	1.503084
C135	H137	1.101086
C135	H138	1.099328
C135	H136	1.098113
C139	H140	1.104574
C139	H141	1.100518
C139	H142	1.100195
C143	H145	1.099949
C143	H144	1.099497
C143	H146	1.095389
C147	C150	1.513371
C147	N238	1.468610
C147	H148	1.101186
C147	H149	1.097114
C150	C157	1.413904
C150	C151	1.408982
C151	C158	1.504469
C151	C152	1.400593
C152	C154	1.396665
C152	H153	1.092625
C154	C162	1.505498
C154	C155	1.399307
C155	C157	1.398491
C155	H156	1.092955
C157	C166	1.509236
C158	H161	1.100833
C158	H159	1.099898
C158	H160	1.097905
C162	H164	1.102261
C162	H165	1.102240
C162	H163	1.099744
C166	H169	1.102389
C166	H167	1.098465
C166	H168	1.097748
C170	N239	1.364464
C170	N240	1.359903
C171	C178	1.409263
C171	C172	1.398544
C171	N239	1.397618
C172	C174	1.395714
C172	H173	1.087976
C174	C175	1.407285
C174	H231	1.092157
C175	C176	1.394866
C175	H232	1.092079
C176	C178	1.396984
C176	H177	1.087568
C178	N240	1.395446
C179	C182	1.513119
C179	N239	1.468583
C179	H180	1.101261
C179	H181	1.097067
C182	C189	1.414116
C182	C183	1.409099
C183	C190	1.504978
C183	C184	1.400910
C184	C186	1.396812
C184	H185	1.092638
C186	C194	1.505471
C186	C187	1.399324
C187	C189	1.398301
C187	H188	1.092907
C189	C198	1.508943
C190	H191	1.101082
C190	H192	1.099855
C190	H193	1.097970
C194	H196	1.102279
C194	H197	1.102236
C194	H195	1.099715
C198	H201	1.102221
C198	H199	1.098405
C198	H200	1.097845
C202	C205	1.513662
C202	N240	1.466389
C202	H204	1.098996
C202	H203	1.093683
C205	C206	1.413454
C205	C212	1.409138
C206	C213	1.508266
C206	C207	1.399099
C207	C209	1.399782
C207	H208	1.093533
C209	C217	1.506443
C209	C210	1.397719
C210	C212	1.401716
C210	H211	1.093976
C212	C221	1.503163
C213	H216	1.101046
C213	H214	1.099691
C213	H215	1.098271
C217	H219	1.104197
C217	H218	1.101169
C217	H220	1.099815
C221	H224	1.099621
C221	H223	1.099537
C221	H222	1.095171
Au241	Pt481	2.679926
Au241	C245	2.067922
Au242	Au243	2.860659
Au242	Pt481	2.679263
Au242	C300	2.068104
Au243	Pt481	2.679899
Au243	C355	2.067961
Au244	Pt481	2.679559
Au244	C410	2.067828
C245	N474	1.364399
C245	N473	1.360142
C246	C253	1.409495
C246	C247	1.397001
C246	N473	1.395554
C247	C249	1.394943
C247	H248	1.087611
C249	C250	1.407262
C249	H465	1.092102
C250	C251	1.395575
C250	H466	1.092152
C251	C253	1.398288
C251	H252	1.087771
C253	N474	1.397588
C254	C257	1.513674
C254	N473	1.467095
C254	H255	1.099222
C254	H256	1.093734
C257	C258	1.412240
C257	C264	1.410296
C258	C265	1.508086
C258	C259	1.400464
C259	C261	1.398554
C259	H260	1.093391
C261	C269	1.506181
C261	C262	1.398970
C262	C264	1.400278
C262	H263	1.094047
C264	C273	1.503028
C265	H266	1.101098
C265	H267	1.099329
C265	H268	1.098103
C269	H270	1.104573
C269	H271	1.100512
C269	H272	1.100200
C273	H274	1.099918
C273	H276	1.099483
C273	H275	1.095311
C277	C280	1.513359
C277	N474	1.468652
C277	H278	1.101193
C277	H279	1.097125
C280	C281	1.413910
C280	C287	1.408986
C281	C288	1.509301
C281	C282	1.398503
C282	C284	1.399309
C282	H283	1.092958
C284	C292	1.505510
C284	C285	1.396663
C285	C287	1.400594
C285	H286	1.092622
C287	C296	1.504451
C288	H289	1.102385
C288	H290	1.098466
C288	H291	1.097749
C292	H295	1.102258
C292	H293	1.102233
C292	H294	1.099742
C296	H298	1.100823
C296	H299	1.099906
C296	H297	1.097882
C300	N476	1.364468
C300	N475	1.359931
C301	C308	1.409249
C301	C302	1.396993
C301	N475	1.395465
C302	C304	1.394857
C302	H303	1.087553
C304	C305	1.407285
C304	H467	1.092069
C305	C306	1.395702
C305	H468	1.092158
C306	C308	1.398553
C306	H307	1.087975
C308	N476	1.397596
C309	C312	1.513689
C309	N475	1.466408
C309	H310	1.098990
C309	H311	1.093697
C312	C319	1.413493
C312	C313	1.409101
C313	C320	1.503088
C313	C314	1.401724
C314	C316	1.397693
C314	H315	1.093973
C316	C324	1.506442
C316	C317	1.399799
C317	C319	1.399085
C317	H318	1.093537
C319	C328	1.508274
C320	H322	1.099698
C320	H321	1.099533
C320	H323	1.095204
C324	H327	1.104212
C324	H326	1.101155
C324	H325	1.099815
C328	H331	1.101057
C328	H329	1.099671
C328	H330	1.098273
C332	C335	1.513122
C332	N476	1.468555
C332	H333	1.101260
C332	H334	1.097076
C335	C336	1.414140
C335	C342	1.409102
C336	C343	1.508925
C336	C337	1.398285
C337	C339	1.399327
C337	H338	1.092906
C339	C347	1.505461
C339	C340	1.396795
C340	C342	1.400940
C340	H341	1.092652
C342	C351	1.504999
C343	H346	1.102195
C343	H344	1.098404
C343	H345	1.097858
C347	H349	1.102270
C347	H350	1.102232
C347	H348	1.099713
C351	H353	1.101129
C351	H354	1.099836
C351	H352	1.098026
C355	N478	1.364389
C355	N477	1.360133
C356	C363	1.409493
C356	C357	1.397004
C356	N477	1.395542
C357	C359	1.394946
C357	H358	1.087622
C359	C360	1.407261
C359	H469	1.092102
C360	C361	1.395577
C360	H470	1.092153
C361	C363	1.398291
C361	H362	1.087771
C363	N478	1.397585
C364	C367	1.513671
C364	N477	1.467105
C364	H366	1.099228
C364	H365	1.093715
C367	C368	1.412258
C367	C374	1.410332
C368	C375	1.508059
C368	C369	1.400458
C369	C371	1.398540
C369	H370	1.093388
C371	C379	1.506181
C371	C372	1.398976
C372	C374	1.400288
C372	H373	1.094047
C374	C383	1.503093
C375	H377	1.101089
C375	H378	1.099335
C375	H376	1.098113
C379	H380	1.104573
C379	H381	1.100519
C379	H382	1.100194
C383	H385	1.099926
C383	H384	1.099487
C383	H386	1.095371
C387	C390	1.513367
C387	N478	1.468624
C387	H388	1.101186
C387	H389	1.097123
C390	C397	1.413902
C390	C391	1.408977
C391	C398	1.504473
C391	C392	1.400594
C392	C394	1.396657
C392	H393	1.092622
C394	C402	1.505500
C394	C395	1.399309
C395	C397	1.398481
C395	H396	1.092953
C397	C406	1.509222
C398	H401	1.100823
C398	H399	1.099904
C398	H400	1.097898
C402	H404	1.102258
C402	H405	1.102240
C402	H403	1.099745
C406	H409	1.102384
C406	H407	1.098469
C406	H408	1.097750
C410	N479	1.364454
C410	N480	1.359880
C411	C418	1.409261
C411	C412	1.398549
C411	N479	1.397619
C412	C414	1.395712
C412	H413	1.087975
C414	C415	1.407286
C414	H471	1.092158
C415	C416	1.394869
C415	H472	1.092078
C416	C418	1.396987
C416	H417	1.087566
C418	N480	1.395441
C419	C422	1.513107
C419	N479	1.468579
C419	H420	1.101262
C419	H421	1.097068
C422	C429	1.414106
C422	C423	1.409092
C423	C430	1.504941
C423	C424	1.400914
C424	C426	1.396807
C424	H425	1.092647
C426	C434	1.505460
C426	C427	1.399328
C427	C429	1.398303
C427	H428	1.092905
C429	C438	1.508932
C430	H431	1.101086
C430	H432	1.099877
C430	H433	1.097984
C434	H436	1.102279
C434	H437	1.102231
C434	H435	1.099715
C438	H441	1.102204
C438	H439	1.098408
C438	H440	1.097875
C442	C445	1.513667
C442	N480	1.466375
C442	H444	1.099008
C442	H443	1.093684
C445	C446	1.413462
C445	C452	1.409132
C446	C453	1.508276
C446	C447	1.399101
C447	C449	1.399778
C447	H448	1.093534
C449	C457	1.506445
C449	C450	1.397716
C450	C452	1.401714
C450	H451	1.093976
C452	C461	1.503180
C453	H456	1.101045
C453	H454	1.099688
C453	H455	1.098268
C457	H459	1.104200
C457	H458	1.101167
C457	H460	1.099815
C461	H464	1.099668
C461	H463	1.099525
C461	H462	1.095201

Solvation input


CPCM Dielectric	-0.19398721Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
Au	1.9920
C	2.0400
H	1.3200
N	1.8600
Pt	2.0640

Total SCF energy

	Value	Units
Total Energy	-185693.12060938	Eh
Nuclear Repulsion	204864.00034741	Eh
Electronic Energy	-390557.12095679	Eh
One Electron Energy	-661313.44229507	Eh
Two Electron Energy	270756.32133828	Eh
Potential Energy	-392469.82690855	Eh
Kinetic Energy	206776.70629917	Eh
Virial Ratio	1.89803694
Dispersion correction	-1.449494941	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.02054	-0.01843	0.00212
y	-0.03219	0.03068	-0.00151
z	0.26409	-0.22727	0.03682
μ [Debye]			0.09382

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-6824.193180	0.00	0	0.0000
1	singlet	-6824.086845	2.89	23338	428.496	4.15E-04	-6.17E-02	4.52E-02	-9.00E-05	7.65E-02
2	singlet	-6824.086769	2.90	23354	428.190	4.20E-04	4.39E-02	6.31E-02	1.03E-03	7.69E-02
3	singlet	-6824.080838	3.06	24656	405.585	1.07E-01	1.05	-5.66E-01	6.40E-04	1.19
4	singlet	-6824.080771	3.06	24671	405.342	1.07E-01	-5.64E-01	-1.05	6.30E-04	1.19
5	singlet	-6824.067641	3.42	27552	362.949	6.06E-02	-4.77E-01	-7.04E-01	-5.40E-04	8.51E-01
6	singlet	-6824.067594	3.42	27563	362.813	5.86E-02	-6.91E-01	4.71E-01	1.23E-03	8.36E-01
7	singlet	-6824.064749	3.49	28187	354.775	7.53E-02	2.20E-03	-3.06E-03	9.38E-01	9.38E-01
8	singlet	-6824.061997	3.57	28791	347.333	3.00E-01	-1.34	-1.28	-1.01E-03	1.85
9	singlet	-6824.061971	3.57	28797	347.263	3.03E-01	1.28	-1.34	2.59E-04	1.86
10	singlet	-6824.061288	3.59	28947	345.465	1.80E-05	2.56E-03	-1.40E-02	1.19E-03	1.44E-02
11	singlet	-6824.057352	3.70	29811	335.455	1.08E-06	1.43E-03	-2.18E-03	2.28E-03	3.16E-03
12	singlet	-6824.056860	3.71	29919	334.243	1.50E-06	-2.01E-03	1.70E-04	3.53E-03	4.47E-03
13	singlet	-6824.053979	3.79	30551	327.326	2.75E-03	-3.37E-02	-1.69E-01	1.45E-03	1.72E-01
14	singlet	-6824.053971	3.79	30553	327.308	3.71E-03	1.86E-01	-7.27E-02	4.49E-03	2.00E-01
15	singlet	-6824.052996	3.81	30767	325.030	2.04E-01	9.13E-01	1.16	-1.99E-03	1.47
16	singlet	-6824.052944	3.82	30778	324.911	2.01E-01	1.15	-9.07E-01	1.14E-03	1.46
17	singlet	-6824.050892	3.87	31228	320.224	2.15E-03	1.00E-03	1.01E-03	1.50E-01	1.50E-01
18	singlet	-6824.050424	3.88	31331	319.175	5.03E-01	-5.99E-04	-2.22E-03	-2.30	2.30
19	singlet	-6824.048572	3.93	31738	315.087	1.72E-06	-6.99E-05	6.89E-04	4.17E-03	4.47E-03
20	singlet	-6824.048200	3.95	31819	314.279	3.15E-06	-1.10E-04	-8.59E-04	5.64E-03	5.47E-03
21	singlet	-6824.046233	4.00	32251	310.071	2.15E-02	-5.29E-04	1.79E-03	-4.69E-01	4.69E-01
22	singlet	-6824.046215	4.00	32255	310.035	8.14E-02	1.05E-03	1.38E-03	-9.11E-01	9.11E-01
23	singlet	-6824.045975	4.01	32308	309.528	1.23E-02	-9.49E-04	-2.39E-03	-3.54E-01	3.54E-01
24	singlet	-6824.044635	4.04	32602	306.737	7.19E-03	-2.62E-01	-6.13E-02	1.52E-03	2.69E-01
25	singlet	-6824.044623	4.04	32604	306.712	7.29E-03	-6.27E-02	2.64E-01	3.49E-04	2.71E-01
26	singlet	-6824.040277	4.16	33558	297.994	1.94E-02	-1.97E-03	8.00E-04	4.37E-01	4.37E-01
27	singlet	-6824.027902	4.50	36274	275.682	5.12E-07	4.80E-04	-7.39E-04	-1.95E-03	9.53E-07
28	singlet	-6824.027195	4.52	36429	274.507	2.08E-05	5.44E-03	9.78E-03	-7.93E-03	1.37E-02
29	singlet	-6824.026090	4.55	36672	272.691	6.51E-02	5.59E-04	3.67E-03	-7.64E-01	7.64E-01
30	singlet	-6824.025331	4.57	36838	271.459	1.37E-02	1.72E-01	3.05E-01	1.12E-03	3.50E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.89Osc. strength : 4.15E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1177a	-5.6932	1178a	-0.7930	1.85
1177a	-5.6932	1179a	-0.7705	92.35
1177a	-5.6932	1187a	0.2959	1.51

2 singlet∆E (eV): 2.90Osc. strength : 4.20E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1176a	-5.6954	1178a	-0.7930	1.6
1176a	-5.6954	1179a	-0.7705	92.59
1176a	-5.6954	1187a	0.2959	1.51

3 singlet∆E (eV): 3.06Osc. strength : 1.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1176a	-5.6954	1180a	-0.2830	1.7
1177a	-5.6932	1178a	-0.7930	89.06
1177a	-5.6932	1179a	-0.7705	2.1
1177a	-5.6932	1189a	0.5397	2.12

4 singlet∆E (eV): 3.06Osc. strength : 1.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1176a	-5.6954	1178a	-0.7930	89.28
1176a	-5.6954	1179a	-0.7705	1.84
1176a	-5.6954	1189a	0.5397	2.12
1177a	-5.6932	1180a	-0.2830	1.74

5 singlet∆E (eV): 3.42Osc. strength : 6.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1172a	-6.8100	1179a	-0.7705	21.44
1173a	-6.8095	1179a	-0.7705	3.68
1177a	-5.6932	1180a	-0.2830	64.35
1177a	-5.6932	1186a	0.2215	1.94

6 singlet∆E (eV): 3.42Osc. strength : 5.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1172a	-6.8100	1179a	-0.7705	3.7
1173a	-6.8095	1179a	-0.7705	21.88
1176a	-5.6954	1180a	-0.2830	63.86
1176a	-5.6954	1186a	0.2215	1.94

7 singlet∆E (eV): 3.49Osc. strength : 7.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1114a	-8.7464	1179a	-0.7705	1.66
1175a	-6.7544	1179a	-0.7705	88.61
1175a	-6.7544	1187a	0.2959	2.35

8 singlet∆E (eV): 3.57Osc. strength : 3.00E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1172a	-6.8100	1179a	-0.7705	39.72
1173a	-6.8095	1179a	-0.7705	18.69
1176a	-5.6954	1178a	-0.7930	1.94
1176a	-5.6954	1180a	-0.2830	2
1177a	-5.6932	1180a	-0.2830	20.9
1177a	-5.6932	1183a	-0.1565	5.6

9 singlet∆E (eV): 3.57Osc. strength : 3.03E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1172a	-6.8100	1179a	-0.7705	18.7
1173a	-6.8095	1179a	-0.7705	39.29
1176a	-5.6954	1180a	-0.2830	21.33
1176a	-5.6954	1183a	-0.1565	5.58
1177a	-5.6932	1178a	-0.7930	1.93
1177a	-5.6932	1180a	-0.2830	1.95

10 singlet∆E (eV): 3.59Osc. strength : 1.80E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1124a	-7.8986	1179a	-0.7705	3.5
1153a	-7.5183	1179a	-0.7705	1.07
1174a	-6.7961	1179a	-0.7705	86.53
1174a	-6.7961	1187a	0.2959	2.11

11 singlet∆E (eV): 3.70Osc. strength : 1.08E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1118a	-8.2681	1179a	-0.7705	3.37
1132a	-7.7930	1179a	-0.7705	1.02
1171a	-6.8223	1179a	-0.7705	71.33
1171a	-6.8223	1187a	0.2959	1.99
1175a	-6.7544	1178a	-0.7930	13.52
1176a	-5.6954	1181a	-0.1720	1.31
1177a	-5.6932	1182a	-0.1715	1.33

12 singlet∆E (eV): 3.71Osc. strength : 1.50E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1171a	-6.8223	1179a	-0.7705	15.78
1175a	-6.7544	1178a	-0.7930	70.7
1175a	-6.7544	1189a	0.5397	3.11
1176a	-5.6954	1181a	-0.1720	1.45
1177a	-5.6932	1182a	-0.1715	1.47

13 singlet∆E (eV): 3.79Osc. strength : 2.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1172a	-6.8100	1178a	-0.7930	42.53
1172a	-6.8100	1180a	-0.2830	1.15
1172a	-6.8100	1189a	0.5397	1.86
1173a	-6.8095	1178a	-0.7930	28.21
1173a	-6.8095	1180a	-0.2830	1.36
1173a	-6.8095	1189a	0.5397	1.3
1176a	-5.6954	1183a	-0.1565	1.85
1177a	-5.6932	1183a	-0.1565	10.82
1177a	-5.6932	1188a	0.3960	1.29

14 singlet∆E (eV): 3.79Osc. strength : 3.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1172a	-6.8100	1178a	-0.7930	27.89
1172a	-6.8100	1180a	-0.2830	1.38
1172a	-6.8100	1189a	0.5397	1.28
1173a	-6.8095	1178a	-0.7930	43.88
1173a	-6.8095	1180a	-0.2830	1.16
1173a	-6.8095	1189a	0.5397	1.92
1176a	-5.6954	1183a	-0.1565	9.55
1176a	-5.6954	1188a	0.3960	1.14
1177a	-5.6932	1183a	-0.1565	2.18

15 singlet∆E (eV): 3.81Osc. strength : 2.04E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1172a	-6.8100	1178a	-0.7930	13.77
1172a	-6.8100	1179a	-0.7705	3.53
1177a	-5.6932	1180a	-0.2830	1.1
1177a	-5.6932	1183a	-0.1565	62.29
1177a	-5.6932	1188a	0.3960	7

16 singlet∆E (eV): 3.82Osc. strength : 2.01E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1173a	-6.8095	1178a	-0.7930	11.94
1173a	-6.8095	1179a	-0.7705	3.64
1176a	-5.6954	1180a	-0.2830	1.16
1176a	-5.6954	1183a	-0.1565	63.91
1176a	-5.6954	1188a	0.3960	7.2

17 singlet∆E (eV): 3.87Osc. strength : 2.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1124a	-7.8986	1178a	-0.7930	2.48
1171a	-6.8223	1180a	-0.2830	4.82
1174a	-6.7961	1178a	-0.7930	10.94
1176a	-5.6954	1182a	-0.1715	32.82
1177a	-5.6932	1181a	-0.1720	34.47
1177a	-5.6932	1229a	1.1977	1

18 singlet∆E (eV): 3.88Osc. strength : 5.03E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1118a	-8.2681	1178a	-0.7930	2.62
1171a	-6.8223	1178a	-0.7930	55.36
1171a	-6.8223	1189a	0.5397	1.9
1176a	-5.6954	1181a	-0.1720	14.77
1177a	-5.6932	1182a	-0.1715	15.36

19 singlet∆E (eV): 3.93Osc. strength : 1.72E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1175a	-6.7544	1180a	-0.2830	76.93
1175a	-6.7544	1186a	0.2215	3.09
1175a	-6.7544	1203a	0.8516	1.27
1176a	-5.6954	1182a	-0.1715	4.37
1177a	-5.6932	1181a	-0.1720	4.02

20 singlet∆E (eV): 3.95Osc. strength : 3.15E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1114a	-8.7464	1178a	-0.7930	1.16
1175a	-6.7544	1178a	-0.7930	5.2
1176a	-5.6954	1181a	-0.1720	39.01
1176a	-5.6954	1194a	0.6380	1.03
1176a	-5.6954	1228a	1.1976	1.1
1177a	-5.6932	1182a	-0.1715	39.39
1177a	-5.6932	1195a	0.6383	1.03
1177a	-5.6932	1229a	1.1977	1.1

21 singlet∆E (eV): 4.00Osc. strength : 2.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1171a	-6.8223	1178a	-0.7930	2.92
1174a	-6.7961	1178a	-0.7930	3.16
1174a	-6.7961	1179a	-0.7705	1.1
1174a	-6.7961	1180a	-0.2830	6.28
1175a	-6.7544	1180a	-0.2830	7.09
1176a	-5.6954	1181a	-0.1720	5.58
1176a	-5.6954	1182a	-0.1715	21.72
1176a	-5.6954	1229a	1.1977	1.17
1177a	-5.6932	1181a	-0.1720	36.4
1177a	-5.6932	1229a	1.1977	1.12

22 singlet∆E (eV): 4.00Osc. strength : 8.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1124a	-7.8986	1180a	-0.2830	1.26
1171a	-6.8223	1178a	-0.7930	11.53
1174a	-6.7961	1178a	-0.7930	5.21
1174a	-6.7961	1180a	-0.2830	23.37
1175a	-6.7544	1180a	-0.2830	2.09
1176a	-5.6954	1181a	-0.1720	8.77
1176a	-5.6954	1182a	-0.1715	15.46
1176a	-5.6954	1228a	1.1976	1.08
1177a	-5.6932	1181a	-0.1720	3.61
1177a	-5.6932	1182a	-0.1715	12.92

23 singlet∆E (eV): 4.01Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1171a	-6.8223	1178a	-0.7930	3.67
1171a	-6.8223	1180a	-0.2830	11.51
1174a	-6.7961	1178a	-0.7930	50.49
1174a	-6.7961	1180a	-0.2830	3.29
1174a	-6.7961	1189a	0.5397	1.66
1176a	-5.6954	1181a	-0.1720	2.33
1176a	-5.6954	1182a	-0.1715	9.14
1177a	-5.6932	1181a	-0.1720	5.07
1177a	-5.6932	1182a	-0.1715	1.99

24 singlet∆E (eV): 4.04Osc. strength : 7.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1172a	-6.8100	1178a	-0.7930	1.75
1172a	-6.8100	1180a	-0.2830	18.14
1173a	-6.8095	1180a	-0.2830	62.48
1173a	-6.8095	1186a	0.2215	2.84
1173a	-6.8095	1203a	0.8516	1.07

25 singlet∆E (eV): 4.04Osc. strength : 7.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1172a	-6.8100	1180a	-0.2830	62.48
1172a	-6.8100	1186a	0.2215	2.84
1172a	-6.8100	1203a	0.8516	1.07
1173a	-6.8095	1178a	-0.7930	1.74
1173a	-6.8095	1180a	-0.2830	18.12

26 singlet∆E (eV): 4.16Osc. strength : 1.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1124a	-7.8986	1180a	-0.2830	2.24
1171a	-6.8223	1178a	-0.7930	12.06
1174a	-6.7961	1180a	-0.2830	48.22
1174a	-6.7961	1186a	0.2215	2.6
1176a	-5.6954	1181a	-0.1720	11.91
1177a	-5.6932	1182a	-0.1715	11.72

27 singlet∆E (eV): 4.50Osc. strength : 5.12E-07

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1124a	-7.8986	1179a	-0.7705	4.13
1176a	-5.6954	1184a	0.1717	33.8
1176a	-5.6954	1185a	0.1719	1.18
1176a	-5.6954	1232a	1.6582	1.48
1177a	-5.6932	1184a	0.1717	1.15
1177a	-5.6932	1185a	0.1719	34.79
1177a	-5.6932	1233a	1.6588	1.53

28 singlet∆E (eV): 4.52Osc. strength : 2.08E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1171a	-6.8223	1180a	-0.2830	28.31
1171a	-6.8223	1186a	0.2215	1.04
1174a	-6.7961	1178a	-0.7930	5.72
1175a	-6.7544	1183a	-0.1565	42.36
1175a	-6.7544	1188a	0.3960	8.27

29 singlet∆E (eV): 4.55Osc. strength : 6.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1118a	-8.2681	1178a	-0.7930	1.06
1176a	-5.6954	1181a	-0.1720	1.51
1176a	-5.6954	1184a	0.1717	3.27
1176a	-5.6954	1185a	0.1719	34.61
1176a	-5.6954	1238a	1.9537	1.18
1177a	-5.6932	1182a	-0.1715	1.64
1177a	-5.6932	1184a	0.1717	39.04
1177a	-5.6932	1185a	0.1719	3.39
1177a	-5.6932	1237a	1.9530	1.28

30 singlet∆E (eV): 4.57Osc. strength : 1.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1137a	-7.7205	1179a	-0.7705	1
1138a	-7.7204	1179a	-0.7705	1.18
1141a	-7.6665	1178a	-0.7930	3.62
1141a	-7.6665	1179a	-0.7705	1.62
1163a	-7.4111	1178a	-0.7930	2.29
1163a	-7.4111	1179a	-0.7705	2.44
1164a	-7.4111	1178a	-0.7930	2.28
1164a	-7.4111	1179a	-0.7705	2.1
1171a	-6.8223	1181a	-0.1720	2.02
1174a	-6.7961	1182a	-0.1715	2.33

Warning: Σc²_i < 50 %

TRIPLET

1 triplet∆E (eV): 2.64Osc. strength : 4.15E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1177a	-5.6932	1179a	-0.7705	94.51
1177a	-5.6932	1187a	0.2959	1.95

2 triplet∆E (eV): 2.64Osc. strength : 4.20E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1176a	-5.6954	1179a	-0.7705	94.57
1176a	-5.6954	1187a	0.2959	1.95

3 triplet∆E (eV): 2.86Osc. strength : 1.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1177a	-5.6932	1178a	-0.7930	91.78
1177a	-5.6932	1189a	0.5397	2.62

4 triplet∆E (eV): 2.87Osc. strength : 1.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1176a	-5.6954	1178a	-0.7930	91.82
1176a	-5.6954	1189a	0.5397	2.62

5 triplet∆E (eV): 3.10Osc. strength : 6.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1175a	-6.7544	1179a	-0.7705	88.91
1175a	-6.7544	1187a	0.2959	3.05

6 triplet∆E (eV): 3.21Osc. strength : 5.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1177a	-5.6932	1180a	-0.2830	87.68
1177a	-5.6932	1183a	-0.1565	1
1177a	-5.6932	1186a	0.2215	3.36
1177a	-5.6932	1203a	0.8516	1.21

7 triplet∆E (eV): 3.21Osc. strength : 7.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1176a	-5.6954	1180a	-0.2830	87.66
1176a	-5.6954	1186a	0.2215	3.36
1176a	-5.6954	1203a	0.8516	1.21

8 triplet∆E (eV): 3.32Osc. strength : 3.00E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1134a	-7.7517	1179a	-0.7705	1.31
1172a	-6.8100	1179a	-0.7705	22.36
1173a	-6.8095	1179a	-0.7705	62.39
1173a	-6.8095	1187a	0.2959	1.95
1176a	-5.6954	1180a	-0.2830	1.41
1176a	-5.6954	1183a	-0.1565	1.17

9 triplet∆E (eV): 3.32Osc. strength : 3.03E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1135a	-7.7515	1179a	-0.7705	1.31
1172a	-6.8100	1179a	-0.7705	62.44
1172a	-6.8100	1187a	0.2959	1.95
1173a	-6.8095	1179a	-0.7705	22.37
1177a	-5.6932	1180a	-0.2830	1.37
1177a	-5.6932	1183a	-0.1565	1.19

10 triplet∆E (eV): 3.52Osc. strength : 1.80E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1124a	-7.8986	1179a	-0.7705	2.48
1174a	-6.7961	1179a	-0.7705	86.08
1174a	-6.7961	1187a	0.2959	2.15

11 triplet∆E (eV): 3.54Osc. strength : 1.08E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1175a	-6.7544	1178a	-0.7930	75.56
1175a	-6.7544	1189a	0.5397	3.4
1176a	-5.6954	1181a	-0.1720	5.21
1177a	-5.6932	1182a	-0.1715	5.32

12 triplet∆E (eV): 3.61Osc. strength : 1.50E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1118a	-8.2681	1179a	-0.7705	2.72
1132a	-7.7930	1179a	-0.7705	1.44
1155a	-7.5071	1179a	-0.7705	1.05
1171a	-6.8223	1179a	-0.7705	85.31
1171a	-6.8223	1187a	0.2959	2.11

13 triplet∆E (eV): 3.62Osc. strength : 2.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1124a	-7.8986	1178a	-0.7930	3.49
1153a	-7.5183	1178a	-0.7930	1.03
1174a	-6.7961	1178a	-0.7930	61.2
1174a	-6.7961	1189a	0.5397	3.02
1176a	-5.6954	1182a	-0.1715	10.21
1177a	-5.6932	1181a	-0.1720	10.42

14 triplet∆E (eV): 3.65Osc. strength : 3.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1172a	-6.8100	1178a	-0.7930	48.47
1172a	-6.8100	1189a	0.5397	2.21
1173a	-6.8095	1178a	-0.7930	8.15
1177a	-5.6932	1183a	-0.1565	24.77
1177a	-5.6932	1188a	0.3960	2.16

15 triplet∆E (eV): 3.65Osc. strength : 2.04E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1172a	-6.8100	1178a	-0.7930	8.19
1173a	-6.8095	1178a	-0.7930	50.61
1173a	-6.8095	1189a	0.5397	2.31
1176a	-5.6954	1183a	-0.1565	22.89
1176a	-5.6954	1188a	0.3960	1.97

16 triplet∆E (eV): 3.66Osc. strength : 2.01E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1118a	-8.2681	1178a	-0.7930	1.95
1171a	-6.8223	1178a	-0.7930	42.38
1171a	-6.8223	1189a	0.5397	1.48
1174a	-6.7961	1180a	-0.2830	7.81
1176a	-5.6954	1181a	-0.1720	15.34
1177a	-5.6932	1182a	-0.1715	15.56

17 triplet∆E (eV): 3.68Osc. strength : 2.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1172a	-6.8100	1178a	-0.7930	27.12
1172a	-6.8100	1189a	0.5397	1.36
1173a	-6.8095	1178a	-0.7930	1.59
1177a	-5.6932	1180a	-0.2830	1.12
1177a	-5.6932	1183a	-0.1565	51.34
1177a	-5.6932	1188a	0.3960	5.28

18 triplet∆E (eV): 3.68Osc. strength : 5.03E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1172a	-6.8100	1178a	-0.7930	1.49
1173a	-6.8095	1178a	-0.7930	24.89
1173a	-6.8095	1179a	-0.7705	1.07
1173a	-6.8095	1189a	0.5397	1.25
1176a	-5.6954	1180a	-0.2830	1.1
1176a	-5.6954	1183a	-0.1565	53.34
1176a	-5.6954	1188a	0.3960	5.45

19 triplet∆E (eV): 3.71Osc. strength : 1.72E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1118a	-8.2681	1180a	-0.2830	1.23
1171a	-6.8223	1180a	-0.2830	3.17
1174a	-6.7961	1178a	-0.7930	20.37
1175a	-6.7544	1183a	-0.1565	2.7
1176a	-5.6954	1182a	-0.1715	26.16
1177a	-5.6932	1181a	-0.1720	27.47

20 triplet∆E (eV): 3.74Osc. strength : 3.15E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1175a	-6.7544	1180a	-0.2830	77.52
1175a	-6.7544	1186a	0.2215	3.11
1175a	-6.7544	1203a	0.8516	1.36
1176a	-5.6954	1182a	-0.1715	2.59
1177a	-5.6932	1181a	-0.1720	2.11

21 triplet∆E (eV): 3.75Osc. strength : 2.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1156a	-7.4973	1199a	0.7797	1.2
1159a	-7.4654	1193a	0.5906	1.3
1160a	-7.4527	1189a	0.5397	1.02
1161a	-7.4269	1194a	0.6380	1.4
1162a	-7.4268	1195a	0.6383	1.41
1165a	-7.4025	1192a	0.5706	2.54
1166a	-7.3948	1193a	0.5906	1.43
1167a	-7.2783	1216a	1.0234	1.43
1175a	-6.7544	1178a	-0.7930	2.42
1176a	-5.6954	1181a	-0.1720	6.76

Warning: Σc²_i < 50 %

22 triplet∆E (eV): 3.76Osc. strength : 8.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1132a	-7.7930	1201a	0.8351	1.16
1159a	-7.4654	1190a	0.5411	2.26
1160a	-7.4527	1197a	0.7070	1.07
1161a	-7.4269	1192a	0.5706	2.35
1161a	-7.4269	1193a	0.5906	1.79
1165a	-7.4025	1190a	0.5411	1.93
1166a	-7.3948	1194a	0.6380	1.64
1167a	-7.2783	1190a	0.5411	1.16
1168a	-7.2748	1216a	1.0234	1.29

Warning: Σc²_i < 50 %

23 triplet∆E (eV): 3.76Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1132a	-7.7930	1200a	0.8346	1.14
1159a	-7.4654	1191a	0.5419	2.2
1160a	-7.4527	1196a	0.7069	1.09
1162a	-7.4268	1192a	0.5706	2.24
1162a	-7.4268	1193a	0.5906	1.86
1165a	-7.4025	1191a	0.5419	1.89
1166a	-7.3948	1195a	0.6383	1.69
1167a	-7.2783	1191a	0.5419	1.05
1169a	-7.2746	1216a	1.0234	1.26

Warning: Σc²_i < 50 %

24 triplet∆E (eV): 3.76Osc. strength : 7.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1142a	-7.6416	1206a	0.9480	1.34
1143a	-7.6415	1207a	0.9481	1.42
1144a	-7.6352	1211a	0.9701	1.09
1144a	-7.6352	1213a	0.9853	1.3
1146a	-7.6228	1205a	0.9328	1.19
1150a	-7.5786	1205a	0.9328	1.01
1156a	-7.4973	1189a	0.5397	1.46
1156a	-7.4973	1203a	0.8516	1.42
1157a	-7.4751	1195a	0.6383	1.13
1157a	-7.4751	1196a	0.7069	1.02

Warning: Σc²_i < 50 %

25 triplet∆E (eV): 3.76Osc. strength : 7.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1120a	-7.9965	1204a	0.8753	1.11
1121a	-7.9828	1201a	0.8351	1.5
1122a	-7.9824	1200a	0.8346	1.45
1123a	-7.9724	1202a	0.8393	1.88
1132a	-7.7930	1198a	0.7779	1.57
1132a	-7.7930	1221a	1.1117	1.22
1136a	-7.7318	1199a	0.7797	1.17
1136a	-7.7318	1220a	1.0833	1.02
1157a	-7.4751	1190a	0.5411	1.05
1158a	-7.4750	1191a	0.5419	1.05

Warning: Σc²_i < 50 %

26 triplet∆E (eV): 3.76Osc. strength : 1.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1160a	-7.4527	1203a	0.8516	1.48
1166a	-7.3948	1189a	0.5397	1.12
1176a	-5.6954	1181a	-0.1720	1.37
1177a	-5.6932	1182a	-0.1715	1.35

Warning: Σc²_i < 50 %

27 triplet∆E (eV): 3.76Osc. strength : 5.12E-07

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1144a	-7.6352	1206a	0.9480	1.09
1156a	-7.4973	1196a	0.7069	1.14
1157a	-7.4751	1192a	0.5706	1.07
1158a	-7.4750	1203a	0.8516	1.17
1160a	-7.4527	1194a	0.6380	1.67
1165a	-7.4025	1190a	0.5411	1.35
1166a	-7.3948	1197a	0.7070	1.17

Warning: Σc²_i < 50 %

28 triplet∆E (eV): 3.76Osc. strength : 2.08E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1160a	-7.4527	1195a	0.6383	1.25
1176a	-5.6954	1181a	-0.1720	1.03

Warning: Σc²_i < 50 %

29 triplet∆E (eV): 3.76Osc. strength : 6.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1114a	-8.7464	1178a	-0.7930	1.16
1159a	-7.4654	1193a	0.5906	1.64
1165a	-7.4025	1192a	0.5706	1.41
1167a	-7.2783	1216a	1.0234	1.5
1171a	-6.8223	1179a	-0.7705	1.13
1175a	-6.7544	1178a	-0.7930	5.92
1176a	-5.6954	1181a	-0.1720	19.38
1177a	-5.6932	1182a	-0.1715	19.38

30 triplet∆E (eV): 3.76Osc. strength : 1.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
1147a	-7.6175	1210a	0.9684	1.01
1148a	-7.6173	1209a	0.9679	1.02
1149a	-7.6146	1211a	0.9701	1.58
1149a	-7.6146	1213a	0.9853	1.62
1150a	-7.5786	1205a	0.9328	1.13
1153a	-7.5183	1189a	0.5397	1.07
1153a	-7.5183	1203a	0.8516	1.14
1156a	-7.4973	1189a	0.5397	1.06
1156a	-7.4973	1203a	0.8516	1.35
1160a	-7.4527	1199a	0.7797	1.62

Warning: Σc²_i < 50 %

Final results


Total Energy	-185693.12060938	Eh
Final Single Point Energy	-185694.47739347
CPCM Dielectric	-0.19398721	Eh
Nuclear Repulsion	204864.00034741	Eh
Dispersion correction	-1.449494941	Eh

Report data

This HTML file

Title:	2a-tddft
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/311697
Program:	Orca 5.0.4 - RELEASE
Author:	Phung, Quan
Formula:	C216H240Au8N16Pt
Calculation type:	Single point
Method:	( TDDFT )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

TRIPLET

Final results