/Principal_dataset/3l 3l-f-anion_water_

JOB |

Atomic coordinates [Å]

34
/Principal_dataset/3l 3l-f-anion_water__TDDFT
S	3.780518	-2.022618	-4.188672
S	-5.713639	0.399863	-0.591720
C	-0.204590	0.807044	4.626770
N	0.132678	-3.651977	-1.295156
N	-0.920666	1.481587	-0.163137
O	1.713563	0.807210	-0.742142
O	-2.295472	-3.060153	0.160574
C	-0.067990	-1.314360	0.331932
C	1.803466	-0.053860	3.262868
C	1.842985	-0.636301	1.989723
C	0.484839	0.219962	3.531051
C	0.545085	-0.690491	1.537877
O	-0.279328	-0.182164	2.463171
C	-1.476813	-0.849762	0.037430
C	-2.523625	-1.805124	-0.001355
C	-1.841103	0.475196	-0.185847
N	-3.804354	-1.407350	-0.212902
N	-3.113755	0.854959	-0.394778
C	-4.055776	-0.102512	-0.379756
N	1.783995	-2.769075	-2.614972
C	2.622892	-1.760260	-2.907860
C	0.939079	-2.583947	-1.588618
N	2.615199	-0.574267	-2.288533
C	0.889049	-1.409644	-0.837686
C	1.737512	-0.359307	-1.274030
H	0.101822	-4.352381	-2.018758
H	-0.745900	-3.480536	-0.802345
H	0.062652	1.242646	-0.340952
H	-1.247990	2.350771	-0.553773
H	-0.216723	-2.350312	0.667838
H	2.634401	0.155419	3.919691
H	2.711094	-0.971064	1.445113
O	0.335156	1.210149	5.655385
H	-1.298222	0.882531	4.497556

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

MOLECULAR INFO


Multiplicity	1
Charge	-4

Bond distances

Atom1	Atom2	Distance
S1	C21	1.746256
S2	C19	1.745228
C3	H34	1.103823
C3	C11	1.421470
C3	O33	1.229580
N4	H26	1.007531
N4	C22	1.370070
N4	H27	1.021839
N5	C16	1.364017
N5	H29	1.007580
N5	H28	1.027436
O6	C25	1.282279
O7	C15	1.285835
C8	H30	1.099159
C8	C14	1.512404
C8	C24	1.514268
C8	C12	1.489757
C9	C10	1.400606
C9	C11	1.373200
C9	H31	1.079661
C10	H32	1.078091
C10	C12	1.375371
C11	O13	1.373326
C12	O13	1.339486
C14	C15	1.417757
C14	C16	1.392147
C15	N17	1.357661
C16	N18	1.344439
N17	C19	1.339274
N18	C19	1.343272
N20	C21	1.344336
N20	C22	1.342221
C21	N23	1.337985
C22	C24	1.394772
N23	C25	1.358587
C24	C25	1.418976

Solvation input


CPCM Dielectric	-0.88635178Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
C	1.8500
N	1.8900
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1963.33034674	Eh
Nuclear Repulsion	2557.45746435	Eh
Electronic Energy	-4520.78781108	Eh
One Electron Energy	-7873.63133548	Eh
Two Electron Energy	3352.84352439	Eh
Potential Energy	-3919.13963150	Eh
Kinetic Energy	1955.80928476	Eh
Virial Ratio	2.00384550

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	3.97196	-0.90047	3.07149
y	-0.61005	0.94972	0.33967
z	7.10209	0.33829	7.44038
μ [Debye]			20.47823

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	-72.152084	0.00	0	0.0000
1	singlet	-72.062468	2.44	19668	508.438	1.96E-03	1.72E-01	-5.52E-02	-1.54E-02	1.81E-01
2	singlet	-72.048911	2.81	22644	441.629	2.05E-02	-3.23E-02	-1.44E-01	-5.26E-01	5.46E-01
3	singlet	-72.047129	2.86	23035	434.133	6.63E-04	1.71E-02	2.87E-02	9.14E-02	9.73E-02
4	singlet	-72.044715	2.92	23565	424.368	3.26E-03	4.41E-02	-6.43E-02	-1.98E-01	2.13E-01
5	singlet	-72.024889	3.46	27916	358.222	5.98E-03	-1.33E-01	6.38E-02	2.20E-01	2.65E-01
6	singlet	-72.014854	3.73	30118	332.028	1.83E-03	-2.34E-02	-5.97E-02	-1.26E-01	1.41E-01
7	singlet	-72.011809	3.82	30787	324.820	5.09E-04	3.04E-02	1.82E-02	6.46E-02	7.38E-02
8	singlet	-72.005424	3.99	32188	310.679	3.19E-03	-3.26E-02	-7.92E-02	-1.58E-01	1.80E-01
9	singlet	-72.003535	4.04	32602	306.728	2.54E-02	4.55E-01	-1.78E-01	-1.30E-01	5.06E-01
10	singlet	-72.001841	4.09	32974	303.270	2.08E-01	9.67E-02	-4.82E-01	-1.35	1.44
11	singlet	-72.000984	4.11	33162	301.550	9.71E-02	-1.09E-01	2.72E-01	9.37E-01	9.82E-01
12	singlet	-71.998507	4.18	33706	296.686	8.25E-02	1.88E-01	-8.16E-02	8.74E-01	8.97E-01
13	singlet	-71.996558	4.23	34134	292.968	3.64E-02	-1.20E-01	-5.61E-01	1.45E-01	5.92E-01
14	singlet	-71.995874	4.25	34284	291.685	3.23E-02	2.81E-01	4.77E-01	6.24E-02	5.57E-01
15	singlet	-71.995667	4.26	34329	291.300	1.11E-02	5.92E-02	-2.98E-01	-1.17E-01	3.26E-01
16	singlet	-71.995544	4.26	34356	291.070	1.31E-02	-2.70E-01	-1.39E-01	1.82E-01	3.55E-01
17	singlet	-71.995217	4.27	34428	290.463	4.35E-02	3.49E-02	-2.19E-01	-6.05E-01	6.45E-01
18	singlet	-71.992816	4.33	34955	286.085	1.47E-01	1.53E-01	3.52E-01	1.11	1.17
19	singlet	-71.992000	4.36	35134	284.627	7.64E-01	-2.37	7.44E-01	9.91E-01	2.67
20	singlet	-71.988703	4.45	35858	278.882	1.48E-02	3.26E-01	2.30E-02	1.71E-01	3.69E-01
21	singlet	-71.986696	4.50	36298	275.498	6.74E-03	6.35E-02	-2.08E-01	1.16E-01	2.47E-01
22	singlet	-71.984476	4.56	36785	271.850	2.35E-02	-4.40E-01	1.24E-01	-3.37E-02	4.58E-01
23	singlet	-71.982799	4.61	37153	269.157	3.22E-03	6.37E-02	-3.44E-03	-1.56E-01	1.68E-01
24	singlet	-71.982502	4.61	37219	268.685	1.72E-01	1.23E-01	1.09E-01	1.22	1.23
25	singlet	-71.982143	4.62	37298	268.117	5.68E-02	-1.97E-01	-4.99E-02	-6.78E-01	7.08E-01
26	singlet	-71.980362	4.67	37688	265.336	5.96E-03	1.13E-01	-5.99E-02	1.88E-01	2.28E-01
27	singlet	-71.978679	4.72	38058	262.760	2.58E-02	-1.50E-01	-4.40E-01	-8.22E-02	4.72E-01
28	singlet	-71.978473	4.72	38103	262.449	5.47E-03	-2.87E-02	-1.63E-01	-1.41E-01	2.17E-01
29	singlet	-71.977452	4.75	38327	260.916	3.08E-02	2.70E-01	3.88E-01	-2.01E-01	5.14E-01
30	singlet	-71.975360	4.81	38786	257.826	4.75E-02	4.25E-02	6.33E-01	1.67E-03	6.35E-01
31	singlet	-71.974191	4.84	39043	256.133	3.00E-03	-4.58E-02	-2.06E-02	1.50E-01	1.59E-01
32	singlet	-71.973292	4.87	39240	254.844	3.06E-02	-8.90E-02	-3.33E-01	-3.71E-01	5.07E-01
33	singlet	-71.972942	4.87	39317	254.346	8.86E-02	-2.32E-01	3.90E-01	7.32E-01	8.61E-01
34	singlet	-71.972720	4.88	39366	254.031	9.18E-02	2.43E-01	-3.21E-01	-7.78E-01	8.76E-01
35	singlet	-71.971949	4.90	39535	252.944	8.48E-02	3.61E-01	-4.29E-01	-6.25E-01	8.40E-01
36	singlet	-71.971190	4.92	39701	251.882	4.96E-02	-6.10E-01	8.28E-02	1.79E-01	6.41E-01
37	singlet	-71.970638	4.94	39823	251.117	4.05E-03	-1.61E-01	-8.04E-02	-3.06E-02	1.83E-01
38	singlet	-71.970348	4.95	39886	250.715	1.11E-03	-6.72E-02	-3.89E-02	5.64E-02	9.60E-02
39	singlet	-71.969822	4.96	40002	249.992	4.34E-02	5.04E-01	-2.84E-01	-1.49E-01	5.97E-01
40	singlet	-71.969350	4.97	40105	249.347	4.78E-03	1.50E-01	-7.43E-02	1.05E-01	1.98E-01
41	singlet	-71.969248	4.98	40128	249.208	4.09E-03	-1.69E-01	-5.97E-02	-3.52E-02	1.83E-01
42	singlet	-71.968564	4.99	40278	248.279	1.33E-02	-3.09E-01	5.01E-02	1.02E-01	3.29E-01
43	singlet	-71.967567	5.02	40496	246.938	9.62E-03	-2.31E-01	8.14E-02	1.34E-01	2.79E-01
44	singlet	-71.966598	5.05	40709	245.647	4.44E-03	7.09E-02	1.75E-01	-8.40E-04	1.89E-01
45	singlet	-71.966417	5.05	40749	245.407	1.25E-03	3.14E-02	-9.38E-02	1.85E-02	1.00E-01
46	singlet	-71.965376	5.08	40977	244.040	1.76E-02	-3.57E-01	1.29E-02	1.17E-01	3.76E-01
47	singlet	-71.963985	5.12	41283	242.234	8.02E-03	-8.03E-02	1.52E-01	1.85E-01	2.52E-01
48	singlet	-71.963079	5.14	41481	241.074	8.03E-02	-7.34E-01	3.01E-01	8.29E-02	7.98E-01
49	singlet	-71.962391	5.16	41633	240.199	5.67E-03	-1.80E-01	6.69E-02	8.93E-02	2.11E-01
50	singlet	-71.961872	5.18	41746	239.544	1.86E-02	-1.76E-01	5.74E-02	-3.36E-01	3.83E-01
51	singlet	-71.960472	5.21	42054	237.793	5.54E-04	-2.29E-02	-4.44E-03	6.15E-02	6.58E-02
52	singlet	-71.959675	5.24	42229	236.809	3.03E-02	1.18E-01	-1.05E-01	4.59E-01	4.86E-01
53	singlet	-71.959440	5.24	42280	236.520	3.06E-02	-4.30E-01	5.74E-02	2.22E-01	4.88E-01
54	singlet	-71.958913	5.26	42396	235.875	1.15E-02	-2.04E-01	5.36E-02	2.11E-01	2.98E-01
55	singlet	-71.957761	5.29	42649	234.476	5.80E-03	1.87E-01	-3.47E-02	-9.11E-02	2.11E-01
56	singlet	-71.957398	5.30	42728	234.039	1.27E-03	-8.92E-02	2.99E-02	3.06E-02	9.89E-02
57	singlet	-71.957117	5.31	42790	233.702	1.07E-03	9.09E-03	3.68E-02	-8.26E-02	9.09E-02
58	singlet	-71.956803	5.31	42859	233.325	2.09E-02	-1.03E-01	-8.74E-02	-3.77E-01	4.01E-01
59	singlet	-71.956188	5.33	42994	232.593	2.02E-04	2.71E-02	1.86E-02	2.14E-02	3.93E-02
60	singlet	-71.956071	5.33	43020	232.455	2.78E-02	4.05E-01	-2.20E-01	1.67E-03	4.61E-01
61	singlet	-71.955587	5.35	43126	231.882	8.02E-03	1.28E-01	-6.85E-02	-1.99E-01	2.47E-01
62	singlet	-71.954752	5.37	43309	230.900	5.03E-04	4.01E-02	-4.31E-02	-1.86E-02	6.18E-02
63	singlet	-71.954423	5.38	43381	230.516	3.30E-03	1.14E-01	-7.13E-02	-8.31E-02	1.58E-01
64	singlet	-71.953897	5.39	43497	229.904	8.82E-04	-3.49E-02	-5.49E-03	7.37E-02	8.17E-02
65	singlet	-71.953599	5.40	43562	229.559	7.53E-03	-2.06E-01	6.00E-02	1.04E-01	2.38E-01
66	singlet	-71.952290	5.44	43850	228.055	9.54E-03	1.80E-01	1.97E-01	6.34E-03	2.67E-01
67	singlet	-71.952216	5.44	43866	227.971	1.74E-03	-5.68E-02	-9.88E-02	9.28E-03	1.14E-01
68	singlet	-71.951869	5.45	43942	227.576	7.16E-03	1.01E-01	-1.58E-01	-1.35E-01	2.31E-01
69	singlet	-71.951307	5.46	44065	226.939	1.21E-02	1.11E-01	-2.77E-01	3.29E-02	3.00E-01
70	singlet	-71.950750	5.48	44187	226.311	1.87E-03	1.17E-01	1.31E-02	-6.42E-03	1.18E-01
71	singlet	-71.950599	5.48	44221	226.141	2.31E-03	-3.75E-02	-8.65E-02	9.13E-02	1.31E-01
72	singlet	-71.950391	5.49	44266	225.909	6.14E-03	2.65E-02	2.08E-01	-3.77E-02	2.13E-01
73	singlet	-71.950234	5.49	44301	225.733	7.50E-04	5.70E-02	-1.45E-02	-4.59E-02	7.46E-02
74	singlet	-71.950044	5.50	44342	225.520	8.10E-03	-2.10E-01	1.02E-01	-7.39E-02	2.45E-01
75	singlet	-71.949427	5.51	44478	224.834	9.62E-03	-1.62E-01	-8.80E-04	2.11E-01	2.66E-01
76	singlet	-71.949400	5.52	44484	224.804	3.99E-03	-2.42E-02	-1.23E-01	-1.17E-01	1.72E-01
77	singlet	-71.949076	5.52	44555	224.445	6.50E-03	1.73E-01	-1.33E-01	-8.48E-03	2.19E-01
78	singlet	-71.948296	5.55	44726	223.586	4.32E-03	3.98E-03	-1.58E-02	-1.77E-01	1.78E-01
79	singlet	-71.947668	5.56	44864	222.898	4.52E-03	1.53E-01	9.76E-02	1.36E-03	1.82E-01
80	singlet	-71.947575	5.56	44884	222.797	3.61E-03	1.26E-01	1.01E-01	-1.27E-02	1.62E-01
81	singlet	-71.947036	5.58	45003	222.211	1.09E-02	-2.06E-01	-7.55E-02	1.77E-01	2.82E-01
82	singlet	-71.946567	5.59	45105	221.705	2.23E-02	1.36E-01	3.40E-01	-1.69E-01	4.03E-01
83	singlet	-71.945715	5.62	45293	220.789	2.46E-02	4.01E-01	6.41E-02	-1.16E-01	4.23E-01
84	singlet	-71.945220	5.63	45401	220.261	1.08E-02	7.14E-02	2.58E-01	-8.41E-02	2.80E-01
85	singlet	-71.945083	5.63	45431	220.115	3.54E-03	7.78E-02	1.27E-01	-5.88E-02	1.60E-01
86	singlet	-71.944731	5.64	45508	219.742	1.44E-02	-2.97E-01	3.83E-02	1.18E-01	3.23E-01
87	singlet	-71.944312	5.65	45600	219.298	8.77E-03	1.47E-02	1.68E-01	1.86E-01	2.51E-01
88	singlet	-71.944105	5.66	45646	219.080	4.04E-04	4.19E-02	-1.06E-03	3.39E-02	5.40E-02
89	singlet	-71.943358	5.68	45810	218.296	4.60E-02	4.92E-01	2.91E-01	-6.24E-02	5.75E-01
90	singlet	-71.943125	5.69	45861	218.053	9.66E-03	-2.61E-01	2.27E-02	-2.36E-02	2.63E-01
91	singlet	-71.942842	5.69	45923	217.758	8.47E-03	-1.80E-01	1.29E-01	-1.05E-01	2.46E-01
92	singlet	-71.941694	5.72	46175	216.570	1.15E-02	8.33E-02	1.82E-01	2.06E-01	2.87E-01
93	singlet	-71.941049	5.74	46317	215.908	4.17E-03	-9.37E-03	1.40E-02	-1.71E-01	1.72E-01
94	singlet	-71.940564	5.76	46423	215.413	1.03E-02	-8.66E-02	-2.51E-01	-4.85E-02	2.70E-01
95	singlet	-71.940082	5.77	46529	214.923	2.52E-02	-3.38E-01	1.97E-01	1.56E-01	4.22E-01
96	singlet	-71.939968	5.77	46554	214.807	4.18E-03	-1.63E-02	-5.23E-02	-1.63E-01	1.72E-01
97	singlet	-71.939486	5.78	46660	214.321	4.51E-03	-4.24E-02	-4.81E-02	1.66E-01	1.78E-01
98	singlet	-71.938873	5.80	46794	213.704	6.95E-04	5.70E-02	-3.51E-02	2.01E-02	6.99E-02
99	singlet	-71.938327	5.82	46914	213.158	2.51E-02	6.16E-02	3.58E-01	2.08E-01	4.19E-01
100	singlet	-71.937752	5.83	47040	212.586	6.53E-03	-1.81E-01	6.68E-02	9.12E-02	2.13E-01
101	singlet	-71.937491	5.84	47097	212.328	2.96E-02	3.81E-01	-1.97E-01	-1.50E-01	4.55E-01
102	singlet	-71.937140	5.85	47175	211.981	6.07E-03	-7.33E-02	6.30E-02	1.81E-01	2.05E-01
103	singlet	-71.937003	5.85	47205	211.846	1.36E-02	-2.35E-02	-2.05E-01	2.29E-01	3.08E-01
104	singlet	-71.936504	5.87	47314	211.355	5.22E-03	1.62E-01	-6.12E-02	-7.92E-02	1.90E-01
105	singlet	-71.936401	5.87	47337	211.255	3.80E-02	-2.70E-01	-2.65E-01	3.47E-01	5.14E-01
106	singlet	-71.935930	5.88	47440	210.795	3.09E-02	3.87E-01	2.34E-01	-9.71E-02	4.63E-01
107	singlet	-71.935681	5.89	47495	210.552	9.40E-03	-1.99E-01	-6.11E-03	-1.59E-01	2.55E-01
108	singlet	-71.935402	5.90	47556	210.281	2.69E-02	2.87E-01	1.64E-01	2.76E-01	4.31E-01
109	singlet	-71.935249	5.90	47590	210.132	2.56E-02	3.93E-01	1.49E-01	2.70E-02	4.21E-01
110	singlet	-71.934630	5.92	47725	209.534	5.47E-03	7.44E-02	1.20E-01	-1.32E-01	1.94E-01
111	singlet	-71.934188	5.93	47822	209.109	1.10E-01	8.47E-01	-2.03E-01	-5.36E-02	8.73E-01
112	singlet	-71.933481	5.95	47977	208.433	2.78E-02	-4.02E-01	6.45E-02	1.56E-01	4.37E-01
113	singlet	-71.933209	5.96	48037	208.174	1.71E-02	-1.09E-01	1.43E-01	2.91E-01	3.43E-01
114	singlet	-71.933013	5.96	48080	207.988	9.31E-03	-1.67E-01	8.19E-02	1.70E-01	2.52E-01
115	singlet	-71.932849	5.97	48116	207.832	3.87E-03	5.22E-02	1.34E-01	7.58E-02	1.62E-01
116	singlet	-71.932745	5.97	48139	207.734	1.08E-01	-8.29E-01	-8.88E-02	2.06E-01	8.59E-01
117	singlet	-71.932372	5.98	48221	207.381	1.69E-02	-3.16E-01	-1.16E-01	-4.23E-02	3.39E-01
118	singlet	-71.931917	5.99	48321	206.953	4.47E-03	1.71E-01	2.05E-02	-2.72E-02	1.74E-01
119	singlet	-71.931585	6.00	48394	206.641	3.83E-03	6.07E-02	-1.11E-01	9.99E-02	1.61E-01
120	singlet	-71.931441	6.00	48425	206.506	5.31E-02	-3.53E-01	4.36E-01	2.13E-01	6.00E-01
121	singlet	-71.931077	6.01	48505	206.165	2.33E-02	2.64E-01	2.94E-01	3.78E-02	3.98E-01
122	singlet	-71.930754	6.02	48576	205.864	8.15E-03	2.16E-01	-4.60E-02	-7.88E-02	2.35E-01
123	singlet	-71.930246	6.04	48687	205.394	9.21E-03	1.88E-01	-1.07E-01	-1.23E-01	2.49E-01
124	singlet	-71.930097	6.04	48720	205.256	9.11E-03	-1.31E-02	1.83E-01	-1.66E-01	2.48E-01
125	singlet	-71.929827	6.05	48780	205.006	1.09E-03	5.05E-02	1.94E-02	-6.67E-02	8.59E-02
126	singlet	-71.929762	6.05	48794	204.946	1.16E-02	1.33E-01	1.84E-01	-1.64E-01	2.80E-01
127	singlet	-71.929279	6.06	48900	204.502	4.36E-03	-7.27E-02	-5.05E-02	-1.46E-01	1.71E-01
128	singlet	-71.929038	6.07	48953	204.281	1.33E-02	-7.41E-02	-5.94E-02	-2.84E-01	3.00E-01
129	singlet	-71.928894	6.07	48984	204.149	8.84E-03	1.72E-01	9.54E-02	-1.43E-01	2.43E-01
130	singlet	-71.928741	6.08	49018	204.009	1.56E-02	-2.82E-01	-1.57E-01	1.58E-02	3.24E-01
131	singlet	-71.928041	6.10	49172	203.372	1.78E-03	-1.85E-02	-9.53E-02	-4.99E-02	1.09E-01
132	singlet	-71.927659	6.11	49255	203.026	6.80E-03	-1.13E-01	1.76E-01	3.76E-02	2.13E-01
133	singlet	-71.927451	6.11	49301	202.838	1.37E-02	-2.68E-01	1.35E-01	3.84E-02	3.03E-01
134	singlet	-71.927318	6.12	49330	202.717	2.05E-02	5.25E-02	-1.72E-01	3.23E-01	3.70E-01
135	singlet	-71.927173	6.12	49362	202.587	3.27E-03	-2.74E-03	1.08E-01	9.98E-02	1.47E-01
136	singlet	-71.925776	6.16	49669	201.337	3.79E-02	4.71E-02	4.73E-01	-1.60E-01	5.01E-01
137	singlet	-71.925700	6.16	49685	201.269	7.80E-03	1.50E-02	2.26E-01	2.33E-03	2.27E-01
138	singlet	-71.925406	6.17	49750	201.008	2.57E-02	-6.54E-02	2.15E-01	-3.46E-01	4.13E-01
139	singlet	-71.925209	6.17	49793	200.834	2.35E-02	2.03E-01	8.00E-02	3.28E-01	3.94E-01
140	singlet	-71.924884	6.18	49864	200.546	6.74E-03	1.63E-01	-1.27E-01	3.78E-02	2.10E-01
141	singlet	-71.924170	6.20	50021	199.917	2.04E-02	-3.28E-01	-1.58E-01	-3.11E-02	3.66E-01
142	singlet	-71.923846	6.21	50092	199.634	1.22E-02	1.49E-01	-2.39E-01	2.35E-02	2.83E-01
143	singlet	-71.923420	6.22	50186	199.262	1.08E-02	2.62E-01	4.75E-02	2.09E-02	2.67E-01
144	singlet	-71.923243	6.23	50224	199.108	5.90E-02	-2.04E-01	-5.79E-01	-9.40E-02	6.21E-01
145	singlet	-71.923052	6.23	50266	198.942	6.82E-02	-4.74E-01	-4.63E-01	8.44E-02	6.68E-01
146	singlet	-71.922774	6.24	50327	198.701	3.87E-02	3.33E-01	3.51E-01	1.35E-01	5.03E-01
147	singlet	-71.922585	6.24	50369	198.537	9.07E-03	9.17E-02	2.22E-01	3.72E-02	2.43E-01
148	singlet	-71.922435	6.25	50402	198.407	1.72E-02	-2.42E-01	6.07E-02	2.24E-01	3.36E-01
149	singlet	-71.922116	6.26	50472	198.132	5.55E-03	-1.85E-02	1.88E-01	2.00E-02	1.90E-01
150	singlet	-71.921772	6.27	50547	197.837	1.02E-02	1.65E-01	1.83E-01	7.78E-02	2.58E-01
151	singlet	-71.921301	6.28	50651	197.432	3.07E-03	1.22E-01	4.97E-02	5.03E-02	1.41E-01
152	singlet	-71.921118	6.28	50691	197.276	2.69E-02	-1.76E-01	-3.77E-01	4.01E-02	4.18E-01
153	singlet	-71.920575	6.30	50810	196.813	9.25E-04	5.13E-02	-5.16E-02	2.63E-02	7.73E-02
154	singlet	-71.920301	6.31	50870	196.581	6.55E-03	-6.57E-02	-1.38E-01	1.37E-01	2.05E-01
155	singlet	-71.920047	6.31	50926	196.365	2.43E-02	-1.04E-01	-3.82E-01	1.88E-02	3.97E-01
156	singlet	-71.919688	6.32	51005	196.062	2.32E-02	-2.69E-01	-1.90E-01	2.02E-01	3.87E-01
157	singlet	-71.919396	6.33	51069	195.816	8.67E-02	-1.34E-01	7.11E-01	1.86E-01	7.47E-01
158	singlet	-71.919191	6.34	51114	195.644	7.47E-04	-2.46E-02	-4.71E-02	-4.45E-02	6.93E-02
159	singlet	-71.919087	6.34	51137	195.556	7.51E-03	-1.84E-01	-1.14E-01	-3.23E-02	2.19E-01
160	singlet	-71.918691	6.35	51223	195.225	2.38E-02	-1.42E-01	-3.62E-01	3.09E-02	3.91E-01
161	singlet	-71.918527	6.36	51259	195.088	5.41E-02	-2.35E-01	5.38E-01	-4.56E-02	5.89E-01
162	singlet	-71.918198	6.36	51332	194.814	9.17E-03	1.19E-01	-1.56E-01	1.42E-01	2.42E-01
163	singlet	-71.918086	6.37	51356	194.720	4.01E-02	-3.01E-01	3.87E-01	1.25E-01	5.07E-01
164	singlet	-71.917881	6.37	51401	194.550	1.10E-02	-1.49E-01	-2.19E-01	-1.78E-02	2.65E-01
165	singlet	-71.917776	6.38	51424	194.462	5.28E-03	-9.22E-02	-1.54E-01	-3.93E-02	1.83E-01
166	singlet	-71.917267	6.39	51536	194.041	2.11E-03	7.59E-02	7.05E-02	5.23E-02	1.16E-01
167	singlet	-71.916848	6.40	51628	193.695	6.74E-03	-2.04E-01	4.95E-03	-3.43E-02	2.07E-01
168	singlet	-71.916818	6.40	51635	193.670	3.07E-02	1.05E-01	3.86E-01	1.87E-01	4.42E-01
169	singlet	-71.916571	6.41	51689	193.468	3.93E-02	1.84E-01	-4.65E-01	-3.20E-03	5.00E-01
170	singlet	-71.916390	6.41	51729	193.319	7.28E-02	-1.65E-01	-6.48E-01	-1.22E-01	6.80E-01
171	singlet	-71.916114	6.42	51789	193.093	4.39E-02	-1.56E-01	-4.96E-01	9.40E-02	5.28E-01
172	singlet	-71.916003	6.42	51813	193.002	7.60E-03	-2.37E-02	1.33E-01	1.73E-01	2.19E-01
173	singlet	-71.915528	6.44	51918	192.615	7.25E-03	-1.56E-01	2.43E-03	-1.46E-01	2.14E-01
174	singlet	-71.915246	6.44	51980	192.385	4.10E-03	6.35E-02	1.48E-01	-6.96E-03	1.61E-01
175	singlet	-71.915044	6.45	52024	192.221	3.74E-02	-2.56E-02	-4.82E-01	5.76E-02	4.86E-01
176	singlet	-71.914422	6.47	52160	191.718	3.05E-03	3.69E-02	-1.84E-02	-1.32E-01	1.38E-01
177	singlet	-71.914221	6.47	52205	191.556	4.82E-02	5.04E-02	5.49E-01	1.59E-03	5.51E-01
178	singlet	-71.914011	6.48	52251	191.387	1.47E-02	1.13E-01	1.70E-04	-2.82E-01	3.04E-01
179	singlet	-71.913771	6.48	52303	191.194	1.34E-02	6.99E-05	-1.34E-01	-2.58E-01	2.91E-01
180	singlet	-71.913530	6.49	52356	191.001	5.04E-03	-6.81E-02	-1.34E-01	-9.44E-02	1.78E-01
181	singlet	-71.913094	6.50	52452	190.653	1.03E-02	-1.40E-01	1.24E-01	-1.72E-01	2.54E-01
182	singlet	-71.912966	6.51	52480	190.551	4.73E-03	-4.79E-02	1.46E-01	-7.77E-02	1.72E-01
183	singlet	-71.912896	6.51	52495	190.495	5.58E-03	1.73E-01	6.30E-02	3.19E-02	1.87E-01
184	singlet	-71.912754	6.51	52527	190.382	3.29E-02	-4.31E-01	5.53E-02	1.32E-01	4.54E-01
185	singlet	-71.912648	6.52	52550	190.297	1.26E-02	-1.21E-01	-2.49E-01	4.30E-02	2.80E-01
186	singlet	-71.912325	6.52	52621	190.041	1.59E-03	6.11E-02	-7.74E-02	-1.58E-02	9.98E-02
187	singlet	-71.912230	6.53	52642	189.966	1.78E-02	2.15E-01	2.37E-01	-9.22E-02	3.33E-01
188	singlet	-71.911605	6.54	52779	189.472	3.11E-02	7.20E-02	3.14E-01	-3.00E-01	4.40E-01
189	singlet	-71.911441	6.55	52815	189.343	1.74E-02	3.29E-01	-5.49E-03	1.03E-02	3.29E-01
190	singlet	-71.911371	6.55	52830	189.288	4.33E-03	9.03E-02	1.05E-01	8.82E-02	1.64E-01
191	singlet	-71.911308	6.55	52844	189.238	5.04E-02	-2.27E-01	-4.42E-01	-2.59E-01	5.60E-01
192	singlet	-71.910922	6.56	52929	188.935	3.20E-03	-1.28E-01	-4.68E-02	3.66E-02	1.41E-01
193	singlet	-71.910452	6.58	53032	188.568	1.46E-02	-1.30E-01	-2.71E-01	-1.04E-02	3.01E-01
194	singlet	-71.910016	6.59	53127	188.229	1.38E-02	-8.82E-02	2.65E-01	8.56E-02	2.92E-01
195	singlet	-71.909989	6.59	53133	188.208	2.15E-02	-2.60E-01	2.01E-01	1.59E-01	3.65E-01
196	singlet	-71.909712	6.60	53194	187.993	7.76E-03	1.27E-01	-1.68E-01	5.67E-02	2.19E-01
197	singlet	-71.909284	6.61	53288	187.661	1.82E-03	8.81E-02	-4.20E-02	4.18E-02	1.06E-01
198	singlet	-71.909129	6.61	53322	187.541	4.34E-02	-1.86E-01	-4.83E-01	4.80E-04	5.17E-01
199	singlet	-71.908846	6.62	53384	187.323	1.21E-03	1.72E-02	-5.83E-02	-6.15E-02	8.65E-02
200	singlet	-71.908737	6.62	53408	187.239	2.62E-03	1.08E-01	-5.44E-02	-3.80E-02	1.27E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.44Osc. strength : 1.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.6974	101a	-1.6075	1.85
100a	-4.6761	101a	-1.6075	97.33

2 singlet∆E (eV): 2.81Osc. strength : 2.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	101a	-1.6075	58.93
98a	-4.9613	101a	-1.6075	37.92

3 singlet∆E (eV): 2.86Osc. strength : 6.63E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-4.9508	101a	-1.6075	98.85

4 singlet∆E (eV): 2.92Osc. strength : 3.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	101a	-1.6075	38.56
98a	-4.9613	101a	-1.6075	61.07

5 singlet∆E (eV): 3.46Osc. strength : 5.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.6974	101a	-1.6075	95.96
100a	-4.6761	101a	-1.6075	1.94

6 singlet∆E (eV): 3.73Osc. strength : 1.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	101a	-1.6075	1.29
94a	-6.1255	101a	-1.6075	1.71
95a	-5.9971	101a	-1.6075	95.43

7 singlet∆E (eV): 3.82Osc. strength : 5.09E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	101a	-1.6075	5.44
93a	-6.2016	101a	-1.6075	17.86
94a	-6.1255	101a	-1.6075	71.53
95a	-5.9971	101a	-1.6075	2.17
96a	-5.6974	101a	-1.6075	1.04

8 singlet∆E (eV): 3.99Osc. strength : 3.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.6147	101a	-1.6075	1.74
92a	-6.2443	101a	-1.6075	19.29
93a	-6.2016	101a	-1.6075	69.83
94a	-6.1255	101a	-1.6075	6.81

9 singlet∆E (eV): 4.04Osc. strength : 2.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	103a	0.3815	5.89
98a	-4.9613	103a	0.3815	3.05
100a	-4.6761	102a	0.1390	83.13
100a	-4.6761	104a	0.5078	3.08

10 singlet∆E (eV): 4.09Osc. strength : 2.08E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.6532	101a	-1.6075	4.67
86a	-7.6147	101a	-1.6075	19.52
87a	-7.5653	101a	-1.6075	5.9
88a	-6.9798	101a	-1.6075	2.65
90a	-6.5017	101a	-1.6075	5.19
91a	-6.4549	101a	-1.6075	1.79
92a	-6.2443	101a	-1.6075	34.77
93a	-6.2016	101a	-1.6075	8.52
94a	-6.1255	101a	-1.6075	13.71

11 singlet∆E (eV): 4.11Osc. strength : 9.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.6532	101a	-1.6075	10.91
86a	-7.6147	101a	-1.6075	43.85
87a	-7.5653	101a	-1.6075	8.83
88a	-6.9798	101a	-1.6075	1.35
91a	-6.4549	101a	-1.6075	2.02
92a	-6.2443	101a	-1.6075	26.82
94a	-6.1255	101a	-1.6075	1.33

12 singlet∆E (eV): 4.18Osc. strength : 8.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	102a	0.1390	23.99
97a	-4.9711	104a	0.5078	1.86
98a	-4.9613	102a	0.1390	12.61
98a	-4.9613	104a	0.5078	1.04
100a	-4.6761	103a	0.3815	50.51
100a	-4.6761	105a	0.5122	1.78

13 singlet∆E (eV): 4.23Osc. strength : 3.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-4.9508	102a	0.1390	51.08
99a	-4.9508	103a	0.3815	24.39
99a	-4.9508	104a	0.5078	13.3
99a	-4.9508	109a	0.8340	3.64
99a	-4.9508	110a	0.9241	3.36

14 singlet∆E (eV): 4.25Osc. strength : 3.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	102a	0.1390	7.66
97a	-4.9711	103a	0.3815	12.37
97a	-4.9711	105a	0.5122	2.65
97a	-4.9711	106a	0.6022	3.79
97a	-4.9711	107a	0.7407	5.08
98a	-4.9613	102a	0.1390	18.22
98a	-4.9613	103a	0.3815	23.25
98a	-4.9613	105a	0.5122	4.52
98a	-4.9613	106a	0.6022	6.42
98a	-4.9613	107a	0.7407	6.91

15 singlet∆E (eV): 4.26Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	102a	0.1390	6.8
97a	-4.9711	103a	0.3815	1.25
97a	-4.9711	104a	0.5078	5.51
97a	-4.9711	105a	0.5122	8.51
97a	-4.9711	107a	0.7407	3.26
97a	-4.9711	110a	0.9241	3.56
98a	-4.9613	102a	0.1390	12.66
98a	-4.9613	103a	0.3815	2.4
98a	-4.9613	104a	0.5078	10.24
98a	-4.9613	105a	0.5122	18.01

16 singlet∆E (eV): 4.26Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.4549	101a	-1.6075	1.22
97a	-4.9711	104a	0.5078	1.09
97a	-4.9711	105a	0.5122	1.8
98a	-4.9613	104a	0.5078	1.36
98a	-4.9613	105a	0.5122	2.86
99a	-4.9508	102a	0.1390	2.35
99a	-4.9508	104a	0.5078	14.29
99a	-4.9508	105a	0.5122	28.92
99a	-4.9508	106a	0.6022	5.33
99a	-4.9508	107a	0.7407	19.93

17 singlet∆E (eV): 4.27Osc. strength : 4.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.4549	101a	-1.6075	93.45
92a	-6.2443	101a	-1.6075	2.42

18 singlet∆E (eV): 4.33Osc. strength : 1.47E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	101a	-1.6075	5.28
90a	-6.5017	101a	-1.6075	87
92a	-6.2443	101a	-1.6075	1.17

19 singlet∆E (eV): 4.36Osc. strength : 7.64E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	107a	0.7407	2.81
98a	-4.9613	107a	0.7407	2.9
100a	-4.6761	103a	0.3815	2.43
100a	-4.6761	104a	0.5078	21.86
100a	-4.6761	105a	0.5122	54.01
100a	-4.6761	106a	0.6022	5.74

20 singlet∆E (eV): 4.45Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	101a	-1.6075	96.49

21 singlet∆E (eV): 4.50Osc. strength : 6.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.6974	102a	0.1390	4.38
97a	-4.9711	103a	0.3815	13.76
97a	-4.9711	107a	0.7407	1.75
98a	-4.9613	103a	0.3815	8.39
100a	-4.6761	102a	0.1390	8.89
100a	-4.6761	104a	0.5078	17.93
100a	-4.6761	106a	0.6022	20.12
100a	-4.6761	107a	0.7407	1.61
100a	-4.6761	108a	0.8040	1.03
100a	-4.6761	109a	0.8340	10.68

22 singlet∆E (eV): 4.56Osc. strength : 2.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	102a	0.1390	10.92
97a	-4.9711	112a	1.0907	1.36
98a	-4.9613	102a	0.1390	3.04
100a	-4.6761	103a	0.3815	18.45
100a	-4.6761	104a	0.5078	9.99
100a	-4.6761	105a	0.5122	5.22
100a	-4.6761	106a	0.6022	14.51
100a	-4.6761	107a	0.7407	6.49
100a	-4.6761	108a	0.8040	16.78
100a	-4.6761	111a	0.9916	2.94

23 singlet∆E (eV): 4.61Osc. strength : 3.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	102a	0.1390	25.13
97a	-4.9711	109a	0.8340	1.98
98a	-4.9613	102a	0.1390	18.02
98a	-4.9613	109a	0.8340	1.41
100a	-4.6761	103a	0.3815	17.3
100a	-4.6761	104a	0.5078	2.07
100a	-4.6761	105a	0.5122	10.79
100a	-4.6761	106a	0.6022	4.2
100a	-4.6761	108a	0.8040	9.82
100a	-4.6761	111a	0.9916	1.54

24 singlet∆E (eV): 4.61Osc. strength : 1.72E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	101a	-1.6075	6.14
97a	-4.9711	104a	0.5078	1.32
97a	-4.9711	105a	0.5122	10.65
97a	-4.9711	106a	0.6022	2.05
98a	-4.9613	105a	0.5122	9.31
100a	-4.6761	103a	0.3815	1.52
100a	-4.6761	104a	0.5078	2.22
100a	-4.6761	105a	0.5122	3.55
100a	-4.6761	106a	0.6022	14.76
100a	-4.6761	107a	0.7407	28.13

25 singlet∆E (eV): 4.62Osc. strength : 5.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	101a	-1.6075	3.1
97a	-4.9711	103a	0.3815	7.18
97a	-4.9711	104a	0.5078	1.33
97a	-4.9711	105a	0.5122	4.23
97a	-4.9711	106a	0.6022	2.42
98a	-4.9613	103a	0.3815	3.54
98a	-4.9613	105a	0.5122	3.24
100a	-4.6761	105a	0.5122	1.31
100a	-4.6761	106a	0.6022	27.68
100a	-4.6761	107a	0.7407	3.93

26 singlet∆E (eV): 4.67Osc. strength : 5.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.6974	104a	0.5078	1.12
97a	-4.9711	103a	0.3815	5.34
97a	-4.9711	105a	0.5122	2.91
98a	-4.9613	103a	0.3815	2.82
98a	-4.9613	105a	0.5122	1.23
100a	-4.6761	104a	0.5078	26.96
100a	-4.6761	105a	0.5122	6.29
100a	-4.6761	106a	0.6022	2.34
100a	-4.6761	107a	0.7407	2.46
100a	-4.6761	108a	0.8040	6.9

27 singlet∆E (eV): 4.72Osc. strength : 2.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	102a	0.1390	1.9
98a	-4.9613	102a	0.1390	3.69
98a	-4.9613	103a	0.3815	2.52
98a	-4.9613	108a	0.8040	1.29
99a	-4.9508	102a	0.1390	33.22
99a	-4.9508	103a	0.3815	14.88
99a	-4.9508	104a	0.5078	4.98
99a	-4.9508	105a	0.5122	1.77
99a	-4.9508	109a	0.8340	16.65
99a	-4.9508	110a	0.9241	3.09

28 singlet∆E (eV): 4.72Osc. strength : 5.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	102a	0.1390	14.72
97a	-4.9711	103a	0.3815	3.06
97a	-4.9711	104a	0.5078	1.65
97a	-4.9711	107a	0.7407	1.49
97a	-4.9711	108a	0.8040	1.02
97a	-4.9711	109a	0.8340	3.63
97a	-4.9711	110a	0.9241	1.38
98a	-4.9613	102a	0.1390	22.5
98a	-4.9613	103a	0.3815	8.05
98a	-4.9613	104a	0.5078	2.21

29 singlet∆E (eV): 4.75Osc. strength : 3.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	101a	-1.6075	3.55
97a	-4.9711	104a	0.5078	10.9
97a	-4.9711	108a	0.8040	3.08
97a	-4.9711	109a	0.8340	1.95
97a	-4.9711	111a	0.9916	4.1
98a	-4.9613	104a	0.5078	7.51
98a	-4.9613	109a	0.8340	2.75
98a	-4.9613	111a	0.9916	1.75
99a	-4.9508	103a	0.3815	1.17
100a	-4.6761	103a	0.3815	2.13

Warning: Σc²_i < 50 %

30 singlet∆E (eV): 4.81Osc. strength : 4.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	101a	-1.6075	2.33
93a	-6.2016	105a	0.5122	1.05
96a	-5.6974	103a	0.3815	1.44
97a	-4.9711	104a	0.5078	2.3
97a	-4.9711	106a	0.6022	3.86
97a	-4.9711	108a	0.8040	11.35
97a	-4.9711	114a	1.2028	1.1
98a	-4.9613	103a	0.3815	1.47
98a	-4.9613	106a	0.6022	2.92
98a	-4.9613	108a	0.8040	8.16

Warning: Σc²_i < 50 %

31 singlet∆E (eV): 4.84Osc. strength : 3.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-4.9508	103a	0.3815	26.13
99a	-4.9508	104a	0.5078	13.71
99a	-4.9508	105a	0.5122	7.68
99a	-4.9508	108a	0.8040	23.53
99a	-4.9508	109a	0.8340	3.3
99a	-4.9508	111a	0.9916	8.2
99a	-4.9508	112a	1.0907	7.11
99a	-4.9508	114a	1.2028	1.42
99a	-4.9508	115a	1.2846	1.62

32 singlet∆E (eV): 4.87Osc. strength : 3.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	101a	-1.6075	10.1
97a	-4.9711	103a	0.3815	17.09
97a	-4.9711	105a	0.5122	3.31
97a	-4.9711	106a	0.6022	3.73
97a	-4.9711	108a	0.8040	2.5
97a	-4.9711	110a	0.9241	3.69
98a	-4.9613	103a	0.3815	10.4
98a	-4.9613	105a	0.5122	4.49
98a	-4.9613	106a	0.6022	6.53
98a	-4.9613	112a	1.0907	1.24

33 singlet∆E (eV): 4.87Osc. strength : 8.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	101a	-1.6075	14.08
97a	-4.9711	103a	0.3815	1.62
97a	-4.9711	105a	0.5122	4.56
97a	-4.9711	106a	0.6022	2.6
97a	-4.9711	107a	0.7407	2
97a	-4.9711	108a	0.8040	3.32
97a	-4.9711	109a	0.8340	1.43
97a	-4.9711	110a	0.9241	1.41
97a	-4.9711	111a	0.9916	2.74
97a	-4.9711	112a	1.0907	4.08

Warning: Σc²_i < 50 %

34 singlet∆E (eV): 4.88Osc. strength : 9.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	101a	-1.6075	13.83
97a	-4.9711	104a	0.5078	2.56
97a	-4.9711	106a	0.6022	5.93
97a	-4.9711	108a	0.8040	3.72
97a	-4.9711	109a	0.8340	1.81
97a	-4.9711	111a	0.9916	1.43
98a	-4.9613	105a	0.5122	3.24
98a	-4.9613	106a	0.6022	1.34
98a	-4.9613	107a	0.7407	5.53
98a	-4.9613	108a	0.8040	4.86

Warning: Σc²_i < 50 %

35 singlet∆E (eV): 4.90Osc. strength : 8.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	101a	-1.6075	25.24
90a	-6.5017	101a	-1.6075	1.57
92a	-6.2443	101a	-1.6075	1.91
97a	-4.9711	103a	0.3815	1.92
97a	-4.9711	104a	0.5078	5.45
97a	-4.9711	105a	0.5122	8.2
97a	-4.9711	106a	0.6022	8.1
97a	-4.9711	107a	0.7407	2.75
97a	-4.9711	108a	0.8040	2.6
97a	-4.9711	110a	0.9241	1.11

36 singlet∆E (eV): 4.92Osc. strength : 4.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	103a	0.3815	2.04
97a	-4.9711	104a	0.5078	1.34
97a	-4.9711	105a	0.5122	3.04
97a	-4.9711	106a	0.6022	17.92
97a	-4.9711	107a	0.7407	3.23
97a	-4.9711	108a	0.8040	6.42
97a	-4.9711	110a	0.9241	2.21
98a	-4.9613	103a	0.3815	2.19
98a	-4.9613	105a	0.5122	1.6
98a	-4.9613	106a	0.6022	6.25

Warning: Σc²_i < 50 %

37 singlet∆E (eV): 4.94Osc. strength : 4.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	105a	0.5122	2.52
97a	-4.9711	107a	0.7407	1.63
98a	-4.9613	104a	0.5078	1.28
98a	-4.9613	105a	0.5122	3.4
98a	-4.9613	106a	0.6022	1.17
99a	-4.9508	103a	0.3815	10.56
99a	-4.9508	105a	0.5122	3.88
99a	-4.9508	106a	0.6022	19.32
99a	-4.9508	107a	0.7407	3.07
99a	-4.9508	108a	0.8040	12.66

38 singlet∆E (eV): 4.95Osc. strength : 1.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	102a	0.1390	1.81
97a	-4.9711	103a	0.3815	14.83
97a	-4.9711	104a	0.5078	1.14
97a	-4.9711	106a	0.6022	6.5
97a	-4.9711	107a	0.7407	1.8
97a	-4.9711	109a	0.8340	1.35
97a	-4.9711	114a	1.2028	3.1
98a	-4.9613	102a	0.1390	2.06
98a	-4.9613	103a	0.3815	18.75
98a	-4.9613	104a	0.5078	2.24

39 singlet∆E (eV): 4.96Osc. strength : 4.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.6974	105a	0.5122	2.19
97a	-4.9711	104a	0.5078	2.15
97a	-4.9711	107a	0.7407	10.21
98a	-4.9613	104a	0.5078	14.22
98a	-4.9613	105a	0.5122	5.65
98a	-4.9613	106a	0.6022	4.46
98a	-4.9613	107a	0.7407	7.08
98a	-4.9613	108a	0.8040	1.06
98a	-4.9613	109a	0.8340	2
99a	-4.9508	103a	0.3815	5.06

40 singlet∆E (eV): 4.97Osc. strength : 4.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	104a	0.5078	1.17
97a	-4.9711	106a	0.6022	1.82
97a	-4.9711	107a	0.7407	1.43
97a	-4.9711	108a	0.8040	1.72
97a	-4.9711	112a	1.0907	1.62
98a	-4.9613	104a	0.5078	2.21
98a	-4.9613	112a	1.0907	1.37
100a	-4.6761	104a	0.5078	1.57
100a	-4.6761	108a	0.8040	10.08
100a	-4.6761	110a	0.9241	1.38

Warning: Σc²_i < 50 %

41 singlet∆E (eV): 4.98Osc. strength : 4.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	104a	0.5078	19.3
97a	-4.9711	105a	0.5122	20.56
97a	-4.9711	106a	0.6022	1.47
97a	-4.9711	107a	0.7407	2.09
97a	-4.9711	108a	0.8040	2.99
97a	-4.9711	109a	0.8340	5.53
97a	-4.9711	112a	1.0907	1.02
97a	-4.9711	113a	1.1069	1.48
98a	-4.9613	104a	0.5078	7.22
98a	-4.9613	105a	0.5122	6.15

42 singlet∆E (eV): 4.99Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	104a	0.5078	1.13
97a	-4.9711	107a	0.7407	2.33
98a	-4.9613	104a	0.5078	1.17
99a	-4.9508	103a	0.3815	3.08
99a	-4.9508	104a	0.5078	5.02
99a	-4.9508	105a	0.5122	4.64
99a	-4.9508	106a	0.6022	44.28
99a	-4.9508	107a	0.7407	6.81
99a	-4.9508	108a	0.8040	2.03
99a	-4.9508	109a	0.8340	2.2

43 singlet∆E (eV): 5.02Osc. strength : 9.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.6974	105a	0.5122	1.43
97a	-4.9711	104a	0.5078	5.29
97a	-4.9711	105a	0.5122	2.36
97a	-4.9711	106a	0.6022	3.43
97a	-4.9711	107a	0.7407	11.27
97a	-4.9711	108a	0.8040	1.39
97a	-4.9711	110a	0.9241	2
98a	-4.9613	102a	0.1390	1.58
98a	-4.9613	103a	0.3815	1.25
98a	-4.9613	104a	0.5078	19.59

Warning: Σc²_i < 50 %

44 singlet∆E (eV): 5.05Osc. strength : 4.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	102a	0.1390	1.71
97a	-4.9711	104a	0.5078	15.59
97a	-4.9711	106a	0.6022	7.61
97a	-4.9711	107a	0.7407	2.58
97a	-4.9711	108a	0.8040	1.11
97a	-4.9711	109a	0.8340	4.92
97a	-4.9711	110a	0.9241	2.69
97a	-4.9711	114a	1.2028	3.2
97a	-4.9711	115a	1.2846	1.33
98a	-4.9613	102a	0.1390	1.28

Warning: Σc²_i < 50 %

45 singlet∆E (eV): 5.05Osc. strength : 1.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	104a	0.5078	1.56
99a	-4.9508	102a	0.1390	4.65
99a	-4.9508	103a	0.3815	1.57
99a	-4.9508	104a	0.5078	21.68
99a	-4.9508	105a	0.5122	10.98
99a	-4.9508	107a	0.7407	2.04
99a	-4.9508	108a	0.8040	1.8
99a	-4.9508	109a	0.8340	23.89
99a	-4.9508	110a	0.9241	2.34
99a	-4.9508	112a	1.0907	4.44

46 singlet∆E (eV): 5.08Osc. strength : 1.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.6974	102a	0.1390	4.55
97a	-4.9711	105a	0.5122	3.09
97a	-4.9711	106a	0.6022	8.66
97a	-4.9711	108a	0.8040	5.73
97a	-4.9711	109a	0.8340	3.29
98a	-4.9613	108a	0.8040	3.89
99a	-4.9508	106a	0.6022	1.01
100a	-4.6761	108a	0.8040	1.15
100a	-4.6761	109a	0.8340	16.1
100a	-4.6761	111a	0.9916	5.9

47 singlet∆E (eV): 5.12Osc. strength : 8.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.6974	102a	0.1390	62.19
96a	-5.6974	109a	0.8340	1.48
97a	-4.9711	103a	0.3815	3.33
97a	-4.9711	108a	0.8040	3.51
98a	-4.9613	103a	0.3815	1.18
98a	-4.9613	108a	0.8040	1.32
100a	-4.6761	102a	0.1390	1.09
100a	-4.6761	112a	1.0907	1.33
100a	-4.6761	113a	1.1069	1.38
100a	-4.6761	114a	1.2028	6.86

48 singlet∆E (eV): 5.14Osc. strength : 8.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.6974	105a	0.5122	1.11
97a	-4.9711	108a	0.8040	3.14
97a	-4.9711	109a	0.8340	5.26
97a	-4.9711	110a	0.9241	13.66
97a	-4.9711	111a	0.9916	2.78
98a	-4.9613	108a	0.8040	1.42
98a	-4.9613	109a	0.8340	3.71
98a	-4.9613	110a	0.9241	8.05
99a	-4.9508	105a	0.5122	3.12
99a	-4.9508	107a	0.7407	2.57

Warning: Σc²_i < 50 %

49 singlet∆E (eV): 5.16Osc. strength : 5.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-4.9508	105a	0.5122	25.34
99a	-4.9508	106a	0.6022	7.99
99a	-4.9508	107a	0.7407	44.15
99a	-4.9508	110a	0.9241	3.08
99a	-4.9508	111a	0.9916	3.62
99a	-4.9508	112a	1.0907	3.24
100a	-4.6761	112a	1.0907	1.04
100a	-4.6761	113a	1.1069	1.73

50 singlet∆E (eV): 5.18Osc. strength : 1.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-5.6974	102a	0.1390	10.54
96a	-5.6974	103a	0.3815	1.41
97a	-4.9711	104a	0.5078	1.22
97a	-4.9711	105a	0.5122	1.62
97a	-4.9711	106a	0.6022	1.16
97a	-4.9711	108a	0.8040	9.77
97a	-4.9711	109a	0.8340	4.14
98a	-4.9613	108a	0.8040	4.36
98a	-4.9613	109a	0.8340	1.6
99a	-4.9508	106a	0.6022	1.24

Warning: Σc²_i < 50 %

51 singlet∆E (eV): 5.21Osc. strength : 5.54E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	105a	0.5122	6.72
97a	-4.9711	106a	0.6022	4.61
97a	-4.9711	107a	0.7407	17.23
97a	-4.9711	110a	0.9241	5.47
98a	-4.9613	104a	0.5078	1.01
98a	-4.9613	105a	0.5122	13.17
98a	-4.9613	106a	0.6022	5.21
98a	-4.9613	107a	0.7407	30.34
98a	-4.9613	110a	0.9241	7.9

52 singlet∆E (eV): 5.24Osc. strength : 3.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.1255	102a	0.1390	1.66
95a	-5.9971	102a	0.1390	3.09
96a	-5.6974	102a	0.1390	2.4
96a	-5.6974	103a	0.3815	4.04
97a	-4.9711	109a	0.8340	11.93
97a	-4.9711	112a	1.0907	2.07
97a	-4.9711	113a	1.1069	2.41
98a	-4.9613	106a	0.6022	2.08
98a	-4.9613	108a	0.8040	1.45
98a	-4.9613	109a	0.8340	2.68

Warning: Σc²_i < 50 %

53 singlet∆E (eV): 5.24Osc. strength : 3.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	107a	0.7407	2.48
97a	-4.9711	108a	0.8040	3.13
97a	-4.9711	113a	1.1069	1.36
98a	-4.9613	106a	0.6022	1.7
98a	-4.9613	111a	0.9916	1.79
100a	-4.6761	104a	0.5078	1.29
100a	-4.6761	109a	0.8340	1.53
100a	-4.6761	111a	0.9916	4.99
100a	-4.6761	112a	1.0907	1.59
100a	-4.6761	113a	1.1069	1

Warning: Σc²_i < 50 %

54 singlet∆E (eV): 5.26Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.9971	102a	0.1390	3.11
96a	-5.6974	104a	0.5078	1.67
96a	-5.6974	108a	0.8040	1.36
96a	-5.6974	111a	0.9916	1.58
97a	-4.9711	107a	0.7407	2.45
97a	-4.9711	108a	0.8040	2.53
97a	-4.9711	109a	0.8340	4.69
97a	-4.9711	110a	0.9241	3.65
97a	-4.9711	111a	0.9916	1.44
97a	-4.9711	112a	1.0907	20.61

Warning: Σc²_i < 50 %

55 singlet∆E (eV): 5.29Osc. strength : 5.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.2016	103a	0.3815	1.85
95a	-5.9971	102a	0.1390	33.67
96a	-5.6974	103a	0.3815	1.96
96a	-5.6974	105a	0.5122	1.84
96a	-5.6974	106a	0.6022	3.69
97a	-4.9711	109a	0.8340	2.03
97a	-4.9711	110a	0.9241	1.4
97a	-4.9711	113a	1.1069	1.8
97a	-4.9711	115a	1.2846	1.46
98a	-4.9613	106a	0.6022	1.18

56 singlet∆E (eV): 5.30Osc. strength : 1.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.9971	102a	0.1390	7.98
99a	-4.9508	103a	0.3815	2.25
99a	-4.9508	104a	0.5078	6.66
99a	-4.9508	105a	0.5122	2.34
99a	-4.9508	106a	0.6022	1.58
99a	-4.9508	107a	0.7407	4.43
99a	-4.9508	108a	0.8040	22.49
99a	-4.9508	109a	0.8340	11.29
99a	-4.9508	110a	0.9241	8.91
99a	-4.9508	112a	1.0907	2.78

57 singlet∆E (eV): 5.31Osc. strength : 1.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.9971	102a	0.1390	2.02
97a	-4.9711	104a	0.5078	4.61
97a	-4.9711	105a	0.5122	1.17
97a	-4.9711	107a	0.7407	1.55
97a	-4.9711	108a	0.8040	2.35
97a	-4.9711	109a	0.8340	8.32
97a	-4.9711	111a	0.9916	11.98
97a	-4.9711	118a	1.5766	1.49
98a	-4.9613	104a	0.5078	5.62
98a	-4.9613	105a	0.5122	1.11

Warning: Σc²_i < 50 %

58 singlet∆E (eV): 5.31Osc. strength : 2.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.1255	102a	0.1390	7.16
95a	-5.9971	102a	0.1390	4.88
96a	-5.6974	103a	0.3815	10.84
96a	-5.6974	106a	0.6022	1.21
97a	-4.9711	110a	0.9241	2.49
97a	-4.9711	111a	0.9916	11.38
97a	-4.9711	113a	1.1069	1.92
98a	-4.9613	109a	0.8340	2.52
98a	-4.9613	111a	0.9916	9.37
98a	-4.9613	114a	1.2028	1.78

59 singlet∆E (eV): 5.33Osc. strength : 2.02E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.6147	101a	-1.6075	17.76
87a	-7.5653	101a	-1.6075	71.93
100a	-4.6761	117a	1.4023	1.1

60 singlet∆E (eV): 5.33Osc. strength : 2.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.5653	101a	-1.6075	2.74
94a	-6.1255	102a	0.1390	4.31
95a	-5.9971	102a	0.1390	7.2
96a	-5.6974	103a	0.3815	2.78
97a	-4.9711	110a	0.9241	1.2
97a	-4.9711	111a	0.9916	2.37
97a	-4.9711	112a	1.0907	4.51
97a	-4.9711	113a	1.1069	1.14
97a	-4.9711	114a	1.2028	1.41
98a	-4.9613	110a	0.9241	1.81

Warning: Σc²_i < 50 %

61 singlet∆E (eV): 5.35Osc. strength : 8.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.5653	101a	-1.6075	1.84
92a	-6.2443	102a	0.1390	1.37
94a	-6.1255	102a	0.1390	8.78
96a	-5.6974	103a	0.3815	12.68
97a	-4.9711	106a	0.6022	1.59
97a	-4.9711	109a	0.8340	2.87
97a	-4.9711	110a	0.9241	3.75
97a	-4.9711	111a	0.9916	11.5
97a	-4.9711	114a	1.2028	3.17
97a	-4.9711	115a	1.2846	1.58

Warning: Σc²_i < 50 %

62 singlet∆E (eV): 5.37Osc. strength : 5.03E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.9971	102a	0.1390	1.08
97a	-4.9711	109a	0.8340	1.14
97a	-4.9711	110a	0.9241	1.27
99a	-4.9508	104a	0.5078	5.37
99a	-4.9508	106a	0.6022	1.6
99a	-4.9508	108a	0.8040	4.08
99a	-4.9508	110a	0.9241	31.83
99a	-4.9508	111a	0.9916	8.96
99a	-4.9508	112a	1.0907	18.2
99a	-4.9508	113a	1.1069	2.93

63 singlet∆E (eV): 5.38Osc. strength : 3.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.9971	102a	0.1390	5.56
96a	-5.6974	104a	0.5078	1.55
96a	-5.6974	105a	0.5122	1.03
97a	-4.9711	107a	0.7407	1.83
97a	-4.9711	108a	0.8040	2.47
97a	-4.9711	110a	0.9241	1.51
97a	-4.9711	112a	1.0907	3.28
97a	-4.9711	113a	1.1069	8.68
97a	-4.9711	114a	1.2028	4.5
97a	-4.9711	115a	1.2846	1.17

Warning: Σc²_i < 50 %

64 singlet∆E (eV): 5.39Osc. strength : 8.82E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.9971	102a	0.1390	2.9
97a	-4.9711	108a	0.8040	6.39
97a	-4.9711	109a	0.8340	4.97
97a	-4.9711	110a	0.9241	5.04
97a	-4.9711	111a	0.9916	1.78
97a	-4.9711	112a	1.0907	5.67
97a	-4.9711	113a	1.1069	18.36
97a	-4.9711	115a	1.2846	1.77
98a	-4.9613	103a	0.3815	1.76
98a	-4.9613	108a	0.8040	8.32

65 singlet∆E (eV): 5.40Osc. strength : 7.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.1255	102a	0.1390	2.41
96a	-5.6974	103a	0.3815	12.15
96a	-5.6974	104a	0.5078	6.95
96a	-5.6974	105a	0.5122	8.04
97a	-4.9711	107a	0.7407	5.73
97a	-4.9711	108a	0.8040	2.02
97a	-4.9711	109a	0.8340	1.66
97a	-4.9711	112a	1.0907	4.88
97a	-4.9711	114a	1.2028	2.42
98a	-4.9613	107a	0.7407	2.87

Warning: Σc²_i < 50 %

66 singlet∆E (eV): 5.44Osc. strength : 9.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	104a	0.5078	1.55
90a	-6.5017	105a	0.5122	1.36
91a	-6.4549	107a	0.7407	2.15
91a	-6.4549	110a	0.9241	1.2
92a	-6.2443	105a	0.5122	2.56
93a	-6.2016	102a	0.1390	29.7
94a	-6.1255	103a	0.3815	2.29
94a	-6.1255	106a	0.6022	1.16
95a	-5.9971	103a	0.3815	12.03
96a	-5.6974	103a	0.3815	1.11

67 singlet∆E (eV): 5.44Osc. strength : 1.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.6532	101a	-1.6075	1.44
99a	-4.9508	103a	0.3815	1.29
99a	-4.9508	104a	0.5078	1.12
99a	-4.9508	106a	0.6022	1.05
99a	-4.9508	107a	0.7407	2.03
99a	-4.9508	108a	0.8040	3.68
99a	-4.9508	109a	0.8340	16.27
99a	-4.9508	111a	0.9916	36.91
99a	-4.9508	112a	1.0907	6.45
99a	-4.9508	114a	1.2028	2.21

68 singlet∆E (eV): 5.45Osc. strength : 7.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-7.6532	101a	-1.6075	77.84
86a	-7.6147	101a	-1.6075	12.31
87a	-7.5653	101a	-1.6075	3.14

69 singlet∆E (eV): 5.46Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.4549	105a	0.5122	1.25
92a	-6.2443	102a	0.1390	2.42
93a	-6.2016	102a	0.1390	19.56
93a	-6.2016	103a	0.3815	1.86
94a	-6.1255	102a	0.1390	2.49
94a	-6.1255	103a	0.3815	1.17
95a	-5.9971	103a	0.3815	7.16
95a	-5.9971	107a	0.7407	1.06
96a	-5.6974	104a	0.5078	9.42
96a	-5.6974	105a	0.5122	13.63

70 singlet∆E (eV): 5.48Osc. strength : 1.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	104a	0.5078	2.42
90a	-6.5017	105a	0.5122	3.9
91a	-6.4549	107a	0.7407	4.16
91a	-6.4549	110a	0.9241	2.04
92a	-6.2443	104a	0.5078	2.31
92a	-6.2443	105a	0.5122	3.57
94a	-6.1255	102a	0.1390	1.57
96a	-5.6974	103a	0.3815	1.51
97a	-4.9711	111a	0.9916	2
97a	-4.9711	112a	1.0907	4.18

Warning: Σc²_i < 50 %

71 singlet∆E (eV): 5.48Osc. strength : 2.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	107a	0.7407	2.26
90a	-6.5017	110a	0.9241	1.49
91a	-6.4549	104a	0.5078	3.93
91a	-6.4549	105a	0.5122	5.28
91a	-6.4549	106a	0.6022	1.06
92a	-6.2443	107a	0.7407	1.71
93a	-6.2016	102a	0.1390	1.14
95a	-5.9971	105a	0.5122	2.23
96a	-5.6974	103a	0.3815	2.79
96a	-5.6974	105a	0.5122	2.72

Warning: Σc²_i < 50 %

72 singlet∆E (eV): 5.49Osc. strength : 6.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	104a	0.5078	4.07
90a	-6.5017	105a	0.5122	8.17
90a	-6.5017	106a	0.6022	1.72
91a	-6.4549	105a	0.5122	1.3
91a	-6.4549	107a	0.7407	8.03
91a	-6.4549	110a	0.9241	4.22
92a	-6.2443	104a	0.5078	4.24
92a	-6.2443	105a	0.5122	5.07
92a	-6.2443	106a	0.6022	1.68
93a	-6.2016	102a	0.1390	2.24

Warning: Σc²_i < 50 %

73 singlet∆E (eV): 5.49Osc. strength : 7.50E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	107a	0.7407	4.55
90a	-6.5017	110a	0.9241	2.55
91a	-6.4549	104a	0.5078	7.87
91a	-6.4549	105a	0.5122	10.83
91a	-6.4549	106a	0.6022	2.2
92a	-6.2443	107a	0.7407	2.78
92a	-6.2443	110a	0.9241	1.26
94a	-6.1255	102a	0.1390	2.23
95a	-5.9971	102a	0.1390	1.16
95a	-5.9971	104a	0.5078	1.25

Warning: Σc²_i < 50 %

74 singlet∆E (eV): 5.50Osc. strength : 8.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.4549	105a	0.5122	1.15
94a	-6.1255	102a	0.1390	1.16
95a	-5.9971	105a	0.5122	1.98
96a	-5.6974	108a	0.8040	1.16
97a	-4.9711	113a	1.1069	7.57
98a	-4.9613	111a	0.9916	1.88
98a	-4.9613	112a	1.0907	1.06
98a	-4.9613	114a	1.2028	5.67
99a	-4.9508	108a	0.8040	5.92
99a	-4.9508	110a	0.9241	1.45

Warning: Σc²_i < 50 %

75 singlet∆E (eV): 5.51Osc. strength : 9.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.4549	105a	0.5122	1.58
96a	-5.6974	105a	0.5122	2.65
96a	-5.6974	106a	0.6022	1.57
97a	-4.9711	108a	0.8040	1.04
97a	-4.9711	112a	1.0907	2.69
97a	-4.9711	113a	1.1069	18.68
97a	-4.9711	114a	1.2028	1.31
97a	-4.9711	118a	1.5766	1.37
98a	-4.9613	106a	0.6022	1.48
98a	-4.9613	108a	0.8040	2.17

Warning: Σc²_i < 50 %

76 singlet∆E (eV): 5.52Osc. strength : 3.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	107a	0.7407	1.17
91a	-6.4549	104a	0.5078	1.65
91a	-6.4549	105a	0.5122	2.91
97a	-4.9711	104a	0.5078	1.12
97a	-4.9711	109a	0.8340	3.28
97a	-4.9711	111a	0.9916	7.74
97a	-4.9711	112a	1.0907	8.13
97a	-4.9711	113a	1.1069	3.19
97a	-4.9711	114a	1.2028	3.78
97a	-4.9711	115a	1.2846	2.13

Warning: Σc²_i < 50 %

77 singlet∆E (eV): 5.52Osc. strength : 6.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.1255	102a	0.1390	4.37
95a	-5.9971	104a	0.5078	1.32
95a	-5.9971	105a	0.5122	3.69
96a	-5.6974	103a	0.3815	1.16
96a	-5.6974	104a	0.5078	2.14
96a	-5.6974	105a	0.5122	1.32
96a	-5.6974	107a	0.7407	1.61
96a	-5.6974	108a	0.8040	4.51
97a	-4.9711	111a	0.9916	1.93
97a	-4.9711	114a	1.2028	10.47

Warning: Σc²_i < 50 %

78 singlet∆E (eV): 5.55Osc. strength : 4.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.4549	105a	0.5122	1.09
95a	-5.9971	102a	0.1390	1.84
95a	-5.9971	104a	0.5078	1.66
95a	-5.9971	105a	0.5122	2.78
96a	-5.6974	106a	0.6022	4.29
96a	-5.6974	107a	0.7407	1.18
96a	-5.6974	108a	0.8040	3.34
97a	-4.9711	114a	1.2028	6.51
97a	-4.9711	115a	1.2846	1.87
97a	-4.9711	116a	1.3519	8.43

Warning: Σc²_i < 50 %

79 singlet∆E (eV): 5.56Osc. strength : 4.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-4.9711	114a	1.2028	2.34
97a	-4.9711	115a	1.2846	5.29
98a	-4.9613	114a	1.2028	2.21
99a	-4.9508	107a	0.7407	1.66
99a	-4.9508	109a	0.8340	3.12
99a	-4.9508	110a	0.9241	1.14
99a	-4.9508	111a	0.9916	14.65
99a	-4.9508	112a	1.0907	1.58
99a	-4.9508	113a	1.1069	13.11
99a	-4.9508	115a	1.2846	23.73

80 singlet∆E (eV): 5.56Osc. strength : 3.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.4549	105a	0.5122	1.04
92a	-6.2443	102a	0.1390	5.26
94a	-6.1255	102a	0.1390	9.25
95a	-5.9971	105a	0.5122	3.56
96a	-5.6974	103a	0.3815	5.9
96a	-5.6974	104a	0.5078	3.44
96a	-5.6974	106a	0.6022	1.2
96a	-5.6974	107a	0.7407	3.08
96a	-5.6974	108a	0.8040	1.11
97a	-4.9711	114a	1.2028	5.08

Warning: Σc²_i < 50 %

81 singlet∆E (eV): 5.58Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	102a	0.1390	4.39
94a	-6.1255	102a	0.1390	15.55
96a	-5.6974	103a	0.3815	5.04
97a	-4.9711	112a	1.0907	5.45
97a	-4.9711	115a	1.2846	15.79
97a	-4.9711	116a	1.3519	2.38
98a	-4.9613	113a	1.1069	4.6
98a	-4.9613	114a	1.2028	1.2
98a	-4.9613	115a	1.2846	5.66
98a	-4.9613	116a	1.3519	1.01

82 singlet∆E (eV): 5.59Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	102a	0.1390	20.09
93a	-6.2016	102a	0.1390	1.17
94a	-6.1255	102a	0.1390	9.66
95a	-5.9971	102a	0.1390	1.07
95a	-5.9971	105a	0.5122	1.11
96a	-5.6974	104a	0.5078	11.04
96a	-5.6974	105a	0.5122	4.31
96a	-5.6974	107a	0.7407	2.99
96a	-5.6974	108a	0.8040	3.18
96a	-5.6974	111a	0.9916	1.77

83 singlet∆E (eV): 5.62Osc. strength : 2.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	102a	0.1390	10.11
94a	-6.1255	102a	0.1390	7.82
95a	-5.9971	103a	0.3815	1.19
95a	-5.9971	104a	0.5078	3.79
95a	-5.9971	105a	0.5122	3.29
96a	-5.6974	103a	0.3815	11.18
96a	-5.6974	104a	0.5078	6.21
96a	-5.6974	105a	0.5122	1.61
97a	-4.9711	112a	1.0907	1.52
98a	-4.9613	113a	1.1069	2.01

Warning: Σc²_i < 50 %

84 singlet∆E (eV): 5.63Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	102a	0.1390	10.89
94a	-6.1255	102a	0.1390	2.72
96a	-5.6974	103a	0.3815	5.13
96a	-5.6974	106a	0.6022	3.35
97a	-4.9711	112a	1.0907	3.58
97a	-4.9711	114a	1.2028	1.66
97a	-4.9711	116a	1.3519	1.75
98a	-4.9613	110a	0.9241	3.05
98a	-4.9613	112a	1.0907	2.12
98a	-4.9613	113a	1.1069	5.69

Warning: Σc²_i < 50 %

85 singlet∆E (eV): 5.63Osc. strength : 3.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	102a	0.1390	3.47
96a	-5.6974	103a	0.3815	1.51
96a	-5.6974	106a	0.6022	4.89
97a	-4.9711	110a	0.9241	3.14
97a	-4.9711	113a	1.1069	6.17
97a	-4.9711	114a	1.2028	1.65
97a	-4.9711	115a	1.2846	19.09
98a	-4.9613	110a	0.9241	2.93
98a	-4.9613	112a	1.0907	5.63
98a	-4.9613	113a	1.1069	4.23

86 singlet∆E (eV): 5.64Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	102a	0.1390	1.05
95a	-5.9971	102a	0.1390	1.41
95a	-5.9971	104a	0.5078	1.2
95a	-5.9971	105a	0.5122	1.37
96a	-5.6974	104a	0.5078	7.46
96a	-5.6974	106a	0.6022	36.28
96a	-5.6974	108a	0.8040	1.97
96a	-5.6974	110a	0.9241	1.21
97a	-4.9711	111a	0.9916	1
97a	-4.9711	113a	1.1069	2.54

87 singlet∆E (eV): 5.65Osc. strength : 8.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	102a	0.1390	6.3
95a	-5.9971	102a	0.1390	4.08
95a	-5.9971	104a	0.5078	1.35
96a	-5.6974	103a	0.3815	2.26
96a	-5.6974	104a	0.5078	6.08
96a	-5.6974	105a	0.5122	14.12
96a	-5.6974	106a	0.6022	19.89
97a	-4.9711	111a	0.9916	1.7
97a	-4.9711	113a	1.1069	1.25
98a	-4.9613	115a	1.2846	1.13

88 singlet∆E (eV): 5.66Osc. strength : 4.04E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	102a	0.1390	3.91
96a	-5.6974	104a	0.5078	1.22
96a	-5.6974	105a	0.5122	3.89
98a	-4.9613	116a	1.3519	1.42
99a	-4.9508	111a	0.9916	2.37
99a	-4.9508	112a	1.0907	1.94
99a	-4.9508	113a	1.1069	4.23
99a	-4.9508	114a	1.2028	8.53
99a	-4.9508	115a	1.2846	14.49
99a	-4.9508	117a	1.4023	30.69

89 singlet∆E (eV): 5.68Osc. strength : 4.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	102a	0.1390	6.84
91a	-6.4549	103a	0.3815	1.19
92a	-6.2443	102a	0.1390	2.85
93a	-6.2016	102a	0.1390	1.04
93a	-6.2016	104a	0.5078	5.04
93a	-6.2016	105a	0.5122	6.19
93a	-6.2016	106a	0.6022	2.1
94a	-6.1255	104a	0.5078	1.48
94a	-6.1255	105a	0.5122	1.2
94a	-6.1255	108a	0.8040	2.89

Warning: Σc²_i < 50 %

90 singlet∆E (eV): 5.69Osc. strength : 9.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.4549	102a	0.1390	1.28
92a	-6.2443	102a	0.1390	2.86
93a	-6.2016	104a	0.5078	1.36
93a	-6.2016	105a	0.5122	1.23
95a	-5.9971	104a	0.5078	2.46
95a	-5.9971	107a	0.7407	2.52
95a	-5.9971	108a	0.8040	1.09
96a	-5.6974	104a	0.5078	5.97
96a	-5.6974	105a	0.5122	2.34
96a	-5.6974	112a	1.0907	1.33

Warning: Σc²_i < 50 %

91 singlet∆E (eV): 5.69Osc. strength : 8.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	102a	0.1390	1.23
92a	-6.2443	102a	0.1390	1.71
96a	-5.6974	103a	0.3815	1.32
96a	-5.6974	104a	0.5078	3.14
96a	-5.6974	105a	0.5122	1.34
96a	-5.6974	107a	0.7407	3.13
96a	-5.6974	108a	0.8040	2.76
96a	-5.6974	112a	1.0907	1.75
97a	-4.9711	111a	0.9916	1.9
97a	-4.9711	116a	1.3519	2.79

Warning: Σc²_i < 50 %

92 singlet∆E (eV): 5.72Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	102a	0.1390	1.29
91a	-6.4549	102a	0.1390	3.92
93a	-6.2016	102a	0.1390	3.61
94a	-6.1255	103a	0.3815	4.52
95a	-5.9971	103a	0.3815	11.92
95a	-5.9971	104a	0.5078	1.41
95a	-5.9971	105a	0.5122	1.12
96a	-5.6974	105a	0.5122	1.01
96a	-5.6974	108a	0.8040	11.35
97a	-4.9711	114a	1.2028	7.66

Warning: Σc²_i < 50 %

93 singlet∆E (eV): 5.74Osc. strength : 4.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	103a	0.3815	2
91a	-6.4549	102a	0.1390	14.61
92a	-6.2443	103a	0.3815	2.49
93a	-6.2016	103a	0.3815	1.42
94a	-6.1255	103a	0.3815	3.42
95a	-5.9971	103a	0.3815	2.03
95a	-5.9971	105a	0.5122	1.16
95a	-5.9971	106a	0.6022	1.25
96a	-5.6974	104a	0.5078	1.64
96a	-5.6974	108a	0.8040	11.54

Warning: Σc²_i < 50 %

94 singlet∆E (eV): 5.76Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	102a	0.1390	4.06
90a	-6.5017	103a	0.3815	1.33
91a	-6.4549	102a	0.1390	8.63
91a	-6.4549	103a	0.3815	1.34
92a	-6.2443	103a	0.3815	3.5
93a	-6.2016	102a	0.1390	6.74
94a	-6.1255	102a	0.1390	1.06
94a	-6.1255	104a	0.5078	1.1
94a	-6.1255	105a	0.5122	1.1
95a	-5.9971	103a	0.3815	20.48

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 5.77Osc. strength : 2.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	102a	0.1390	2.6
93a	-6.2016	102a	0.1390	3.49
95a	-5.9971	103a	0.3815	5.81
95a	-5.9971	107a	0.7407	1.12
96a	-5.6974	104a	0.5078	1.76
96a	-5.6974	107a	0.7407	4.25
96a	-5.6974	108a	0.8040	1.73
96a	-5.6974	110a	0.9241	1.76
97a	-4.9711	116a	1.3519	1.93
99a	-4.9508	112a	1.0907	2.8

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 5.77Osc. strength : 4.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	102a	0.1390	4.28
91a	-6.4549	102a	0.1390	4.73
91a	-6.4549	103a	0.3815	1.08
92a	-6.2443	102a	0.1390	1.34
93a	-6.2016	102a	0.1390	1.81
93a	-6.2016	103a	0.3815	1.42
93a	-6.2016	105a	0.5122	1.35
94a	-6.1255	103a	0.3815	1.38
94a	-6.1255	104a	0.5078	1.48
94a	-6.1255	105a	0.5122	5.97

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 5.78Osc. strength : 4.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	103a	0.3815	1.5
91a	-6.4549	102a	0.1390	15.07
92a	-6.2443	103a	0.3815	2.4
92a	-6.2443	105a	0.5122	1.07
93a	-6.2016	105a	0.5122	1.7
94a	-6.1255	103a	0.3815	3.39
94a	-6.1255	104a	0.5078	4.52
94a	-6.1255	105a	0.5122	1.69
95a	-5.9971	103a	0.3815	1.25
95a	-5.9971	104a	0.5078	2.54

Warning: Σc²_i < 50 %

98 singlet∆E (eV): 5.80Osc. strength : 6.95E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.4549	102a	0.1390	4.52
94a	-6.1255	104a	0.5078	3.21
94a	-6.1255	105a	0.5122	4.1
95a	-5.9971	104a	0.5078	5.45
95a	-5.9971	105a	0.5122	6.29
96a	-5.6974	108a	0.8040	2.29
96a	-5.6974	109a	0.8340	1.09
96a	-5.6974	110a	0.9241	1.39
97a	-4.9711	115a	1.2846	1.38
97a	-4.9711	116a	1.3519	7.48

Warning: Σc²_i < 50 %

99 singlet∆E (eV): 5.82Osc. strength : 2.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2533	101a	-1.6075	1.75
90a	-6.5017	102a	0.1390	15.88
91a	-6.4549	103a	0.3815	3.82
92a	-6.2443	104a	0.5078	1.68
94a	-6.1255	103a	0.3815	10.52
94a	-6.1255	104a	0.5078	1.26
94a	-6.1255	105a	0.5122	1.91
95a	-5.9971	103a	0.3815	1.02
95a	-5.9971	106a	0.6022	5.58
95a	-5.9971	107a	0.7407	1.28

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 5.83Osc. strength : 6.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2533	101a	-1.6075	12.04
90a	-6.5017	104a	0.5078	1
90a	-6.5017	105a	0.5122	1.39
92a	-6.2443	104a	0.5078	1.27
92a	-6.2443	105a	0.5122	2.59
92a	-6.2443	111a	0.9916	1.27
93a	-6.2016	105a	0.5122	1.28
94a	-6.1255	103a	0.3815	5.64
94a	-6.1255	104a	0.5078	2.13
94a	-6.1255	105a	0.5122	4.8

Warning: Σc²_i < 50 %

101 singlet∆E (eV): 5.84Osc. strength : 2.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2533	101a	-1.6075	19.31
91a	-6.4549	102a	0.1390	1.98
92a	-6.2443	103a	0.3815	2.57
92a	-6.2443	108a	0.8040	1.14
93a	-6.2016	103a	0.3815	1.15
94a	-6.1255	103a	0.3815	1.54
94a	-6.1255	105a	0.5122	1.8
94a	-6.1255	106a	0.6022	1.79
95a	-5.9971	104a	0.5078	4.4
95a	-5.9971	105a	0.5122	3.14

Warning: Σc²_i < 50 %

102 singlet∆E (eV): 5.85Osc. strength : 6.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	108a	0.8040	2.55
90a	-6.5017	111a	0.9916	1.88
91a	-6.4549	112a	1.0907	3.87
91a	-6.4549	115a	1.2846	1.88
92a	-6.2443	104a	0.5078	1.19
92a	-6.2443	108a	0.8040	8.2
92a	-6.2443	110a	0.9241	2.26
92a	-6.2443	111a	0.9916	2.11
94a	-6.1255	104a	0.5078	5.35
95a	-5.9971	106a	0.6022	10.22

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 5.85Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2533	101a	-1.6075	22.98
91a	-6.4549	112a	1.0907	1.52
92a	-6.2443	105a	0.5122	3.31
92a	-6.2443	106a	0.6022	1.58
92a	-6.2443	108a	0.8040	3.54
94a	-6.1255	105a	0.5122	1.69
94a	-6.1255	106a	0.6022	2.97
94a	-6.1255	108a	0.8040	1.75
95a	-5.9971	103a	0.3815	3.82
95a	-5.9971	106a	0.6022	1.08

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 5.87Osc. strength : 5.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.1255	103a	0.3815	1.33
94a	-6.1255	104a	0.5078	1.15
95a	-5.9971	104a	0.5078	1.04
97a	-4.9711	114a	1.2028	1.16
97a	-4.9711	115a	1.2846	4.1
97a	-4.9711	117a	1.4023	5.63
97a	-4.9711	118a	1.5766	7.05
97a	-4.9711	125a	2.2583	1.63
98a	-4.9613	109a	0.8340	1.2
98a	-4.9613	112a	1.0907	1.26

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 5.87Osc. strength : 3.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	102a	0.1390	7.85
91a	-6.4549	103a	0.3815	1.5
92a	-6.2443	103a	0.3815	1.04
92a	-6.2443	104a	0.5078	2.88
92a	-6.2443	108a	0.8040	2.56
93a	-6.2016	103a	0.3815	1.44
93a	-6.2016	105a	0.5122	1.24
94a	-6.1255	103a	0.3815	1.01
94a	-6.1255	105a	0.5122	1.26
95a	-5.9971	103a	0.3815	5.95

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 5.88Osc. strength : 3.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2533	101a	-1.6075	5.18
90a	-6.5017	102a	0.1390	1.83
92a	-6.2443	103a	0.3815	1.81
92a	-6.2443	104a	0.5078	1.64
92a	-6.2443	108a	0.8040	1.24
92a	-6.2443	111a	0.9916	1.33
93a	-6.2016	102a	0.1390	1.09
93a	-6.2016	103a	0.3815	2.47
94a	-6.1255	103a	0.3815	3.19
94a	-6.1255	104a	0.5078	7.42

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 5.89Osc. strength : 9.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2533	101a	-1.6075	8.09
90a	-6.5017	102a	0.1390	1.69
91a	-6.4549	103a	0.3815	1.27
91a	-6.4549	108a	0.8040	2.4
92a	-6.2443	103a	0.3815	1.26
92a	-6.2443	104a	0.5078	2.65
92a	-6.2443	105a	0.5122	2.7
92a	-6.2443	112a	1.0907	1.21
92a	-6.2443	115a	1.2846	1.4
93a	-6.2016	104a	0.5078	1.59

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 5.90Osc. strength : 2.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2533	101a	-1.6075	5.56
90a	-6.5017	102a	0.1390	5.89
90a	-6.5017	108a	0.8040	1.71
91a	-6.4549	103a	0.3815	1.1
91a	-6.4549	108a	0.8040	1.08
91a	-6.4549	110a	0.9241	1.03
91a	-6.4549	112a	1.0907	1.34
92a	-6.2443	108a	0.8040	1.47
92a	-6.2443	111a	0.9916	1.58
93a	-6.2016	102a	0.1390	4.27

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 5.90Osc. strength : 2.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	112a	1.0907	4.32
90a	-6.5017	114a	1.2028	1.36
90a	-6.5017	115a	1.2846	2.86
91a	-6.4549	103a	0.3815	1.12
91a	-6.4549	107a	0.7407	1.5
91a	-6.4549	108a	0.8040	16.85
91a	-6.4549	109a	0.8340	1.58
91a	-6.4549	110a	0.9241	2.53
91a	-6.4549	111a	0.9916	7.06
92a	-6.2443	108a	0.8040	1.6

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 5.92Osc. strength : 5.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	104a	0.5078	1.53
89a	-6.7332	105a	0.5122	1.91
91a	-6.4549	108a	0.8040	1.08
92a	-6.2443	103a	0.3815	2.15
92a	-6.2443	104a	0.5078	4.44
92a	-6.2443	105a	0.5122	1.51
93a	-6.2016	103a	0.3815	10.36
93a	-6.2016	108a	0.8040	2.23
94a	-6.1255	102a	0.1390	1.77
94a	-6.1255	104a	0.5078	2.76

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 5.93Osc. strength : 1.10E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	102a	0.1390	3.06
90a	-6.5017	102a	0.1390	3.94
90a	-6.5017	108a	0.8040	2.63
91a	-6.4549	103a	0.3815	1.35
91a	-6.4549	112a	1.0907	1.24
92a	-6.2443	103a	0.3815	1.82
92a	-6.2443	106a	0.6022	1.18
93a	-6.2016	102a	0.1390	2.2
93a	-6.2016	103a	0.3815	8.64
93a	-6.2016	104a	0.5078	3.99

Warning: Σc²_i < 50 %

112 singlet∆E (eV): 5.95Osc. strength : 2.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.4549	108a	0.8040	1.38
92a	-6.2443	103a	0.3815	4.05
93a	-6.2016	103a	0.3815	9.71
94a	-6.1255	107a	0.7407	1.05
96a	-5.6974	109a	0.8340	1.04
96a	-5.6974	110a	0.9241	2.44
97a	-4.9711	117a	1.4023	4.43
97a	-4.9711	118a	1.5766	18.06
97a	-4.9711	119a	1.6628	1.26
97a	-4.9711	125a	2.2583	1.14

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 5.96Osc. strength : 1.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	103a	0.3815	1.39
94a	-6.1255	103a	0.3815	3.61
96a	-5.6974	110a	0.9241	2.33
96a	-5.6974	114a	1.2028	1.91
97a	-4.9711	114a	1.2028	1.82
97a	-4.9711	116a	1.3519	1.3
97a	-4.9711	117a	1.4023	2.37
97a	-4.9711	119a	1.6628	1.57
97a	-4.9711	120a	1.7770	10.19
97a	-4.9711	121a	1.8855	1.36

Warning: Σc²_i < 50 %

114 singlet∆E (eV): 5.96Osc. strength : 9.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	102a	0.1390	1.1
93a	-6.2016	103a	0.3815	5.75
97a	-4.9711	117a	1.4023	1.72
97a	-4.9711	118a	1.5766	1.14
98a	-4.9613	118a	1.5766	4.63
99a	-4.9508	111a	0.9916	1.65
99a	-4.9508	113a	1.1069	2.01
99a	-4.9508	114a	1.2028	2.21
99a	-4.9508	115a	1.2846	1.31
99a	-4.9508	118a	1.5766	33.85

115 singlet∆E (eV): 5.97Osc. strength : 3.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.4549	102a	0.1390	1.13
93a	-6.2016	103a	0.3815	10.84
93a	-6.2016	106a	0.6022	4.7
94a	-6.1255	103a	0.3815	3.97
94a	-6.1255	104a	0.5078	1.33
94a	-6.1255	106a	0.6022	8.9
94a	-6.1255	110a	0.9241	1.29
95a	-5.9971	106a	0.6022	5.69
96a	-5.6974	108a	0.8040	1.17
96a	-5.6974	109a	0.8340	8.7

Warning: Σc²_i < 50 %

116 singlet∆E (eV): 5.97Osc. strength : 1.08E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	102a	0.1390	7.07
90a	-6.5017	102a	0.1390	2.83
90a	-6.5017	104a	0.5078	1.04
91a	-6.4549	102a	0.1390	1.73
92a	-6.2443	102a	0.1390	1.09
92a	-6.2443	103a	0.3815	1.77
92a	-6.2443	104a	0.5078	1.85
93a	-6.2016	103a	0.3815	2.73
93a	-6.2016	105a	0.5122	1.12
94a	-6.1255	104a	0.5078	3.01

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 5.98Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	104a	0.5078	2.85
89a	-6.7332	105a	0.5122	4.12
89a	-6.7332	106a	0.6022	1.02
92a	-6.2443	104a	0.5078	1.03
94a	-6.1255	105a	0.5122	3.69
94a	-6.1255	107a	0.7407	3.5
95a	-5.9971	105a	0.5122	1.52
95a	-5.9971	107a	0.7407	1.99
95a	-5.9971	108a	0.8040	1.17
96a	-5.6974	110a	0.9241	13.02

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 5.99Osc. strength : 4.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	102a	0.1390	6.33
89a	-6.7332	106a	0.6022	1.15
90a	-6.5017	105a	0.5122	1
92a	-6.2443	103a	0.3815	1.13
92a	-6.2443	105a	0.5122	11.13
92a	-6.2443	107a	0.7407	1.05
93a	-6.2016	104a	0.5078	1.35
93a	-6.2016	105a	0.5122	3.07
93a	-6.2016	106a	0.6022	2.31
93a	-6.2016	108a	0.8040	1.5

Warning: Σc²_i < 50 %

119 singlet∆E (eV): 6.00Osc. strength : 3.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2533	101a	-1.6075	1.03
89a	-6.7332	104a	0.5078	1.1
89a	-6.7332	105a	0.5122	1.51
90a	-6.5017	103a	0.3815	2.35
90a	-6.5017	105a	0.5122	1.66
90a	-6.5017	108a	0.8040	2.56
91a	-6.4549	102a	0.1390	1.77
91a	-6.4549	112a	1.0907	1.03
92a	-6.2443	103a	0.3815	11.47
92a	-6.2443	105a	0.5122	1.99

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 6.00Osc. strength : 5.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	102a	0.1390	2.14
90a	-6.5017	103a	0.3815	1.27
91a	-6.4549	102a	0.1390	2.65
92a	-6.2443	103a	0.3815	16.89
92a	-6.2443	104a	0.5078	2.28
93a	-6.2016	104a	0.5078	2.36
93a	-6.2016	105a	0.5122	1.81
94a	-6.1255	104a	0.5078	2.1
94a	-6.1255	108a	0.8040	2.93
95a	-5.9971	107a	0.7407	1.62

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 6.01Osc. strength : 2.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2533	101a	-1.6075	2.47
89a	-6.7332	102a	0.1390	3.38
92a	-6.2443	102a	0.1390	1.2
92a	-6.2443	106a	0.6022	1.49
93a	-6.2016	105a	0.5122	9.44
93a	-6.2016	106a	0.6022	20.68
94a	-6.1255	103a	0.3815	3.02
94a	-6.1255	106a	0.6022	2.72
94a	-6.1255	109a	0.8340	1.83
95a	-5.9971	109a	0.8340	2.48

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 6.02Osc. strength : 8.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	108a	0.8040	1.46
90a	-6.5017	111a	0.9916	1.09
92a	-6.2443	103a	0.3815	6.11
92a	-6.2443	104a	0.5078	4.04
92a	-6.2443	110a	0.9241	1.01
92a	-6.2443	112a	1.0907	1.23
93a	-6.2016	104a	0.5078	3.37
93a	-6.2016	106a	0.6022	1.18
94a	-6.1255	103a	0.3815	1.54
94a	-6.1255	105a	0.5122	1.42

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 6.04Osc. strength : 9.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	105a	0.5122	1.02
90a	-6.5017	104a	0.5078	2.39
90a	-6.5017	105a	0.5122	1.75
92a	-6.2443	104a	0.5078	4.47
92a	-6.2443	105a	0.5122	10.23
93a	-6.2016	106a	0.6022	11.52
93a	-6.2016	108a	0.8040	1.6
94a	-6.1255	104a	0.5078	1.76
94a	-6.1255	105a	0.5122	6.92
94a	-6.1255	106a	0.6022	6.72

Warning: Σc²_i < 50 %

124 singlet∆E (eV): 6.04Osc. strength : 9.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	102a	0.1390	1.03
89a	-6.7332	102a	0.1390	2.49
89a	-6.7332	105a	0.5122	1.31
92a	-6.2443	104a	0.5078	3.11
92a	-6.2443	106a	0.6022	2.14
92a	-6.2443	108a	0.8040	1.04
93a	-6.2016	104a	0.5078	8.45
93a	-6.2016	106a	0.6022	1.53
93a	-6.2016	108a	0.8040	1.84
94a	-6.1255	106a	0.6022	3.95

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 6.05Osc. strength : 1.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	102a	0.1390	1.84
89a	-6.7332	105a	0.5122	1.52
91a	-6.4549	102a	0.1390	1.21
92a	-6.2443	103a	0.3815	6.46
92a	-6.2443	105a	0.5122	2.01
93a	-6.2016	104a	0.5078	2.5
94a	-6.1255	104a	0.5078	2.29
94a	-6.1255	106a	0.6022	1.94
95a	-5.9971	107a	0.7407	3.6
96a	-5.6974	108a	0.8040	1.39

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 6.05Osc. strength : 1.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	105a	0.5122	1.21
92a	-6.2443	106a	0.6022	2.34
92a	-6.2443	107a	0.7407	1.11
93a	-6.2016	104a	0.5078	1.34
93a	-6.2016	106a	0.6022	1.48
94a	-6.1255	104a	0.5078	2.69
94a	-6.1255	106a	0.6022	10.37
96a	-5.6974	109a	0.8340	4.6
96a	-5.6974	110a	0.9241	6.67
96a	-5.6974	112a	1.0907	1.39

Warning: Σc²_i < 50 %

127 singlet∆E (eV): 6.06Osc. strength : 4.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	105a	0.5122	1.4
92a	-6.2443	106a	0.6022	1.95
93a	-6.2016	106a	0.6022	1.12
94a	-6.1255	104a	0.5078	2.31
94a	-6.1255	106a	0.6022	1.43
94a	-6.1255	108a	0.8040	1.1
95a	-5.9971	108a	0.8040	1.03
96a	-5.6974	110a	0.9241	3.47
97a	-4.9711	116a	1.3519	3.09
97a	-4.9711	119a	1.6628	15.87

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 6.07Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	103a	0.3815	1.15
93a	-6.2016	104a	0.5078	8.63
93a	-6.2016	105a	0.5122	2.2
94a	-6.1255	104a	0.5078	1.66
94a	-6.1255	105a	0.5122	2.65
95a	-5.9971	107a	0.7407	1.97
95a	-5.9971	109a	0.8340	1.54
96a	-5.6974	109a	0.8340	2.04
96a	-5.6974	110a	0.9241	4.4
97a	-4.9711	116a	1.3519	5.83

Warning: Σc²_i < 50 %

129 singlet∆E (eV): 6.07Osc. strength : 8.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	106a	0.6022	1.74
93a	-6.2016	104a	0.5078	4.04
93a	-6.2016	105a	0.5122	4.84
93a	-6.2016	106a	0.6022	6.52
93a	-6.2016	108a	0.8040	1.1
94a	-6.1255	105a	0.5122	2.98
95a	-5.9971	107a	0.7407	2.24
95a	-5.9971	108a	0.8040	1.27
96a	-5.6974	110a	0.9241	4.15
96a	-5.6974	111a	0.9916	11.46

Warning: Σc²_i < 50 %

130 singlet∆E (eV): 6.08Osc. strength : 1.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	102a	0.1390	9.36
89a	-6.7332	105a	0.5122	1.17
92a	-6.2443	103a	0.3815	2.31
92a	-6.2443	104a	0.5078	1.11
92a	-6.2443	106a	0.6022	6.42
93a	-6.2016	104a	0.5078	9.78
93a	-6.2016	106a	0.6022	2.99
94a	-6.1255	103a	0.3815	1.83
94a	-6.1255	104a	0.5078	1.36
94a	-6.1255	105a	0.5122	1.69

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 6.10Osc. strength : 1.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	102a	0.1390	7.28
92a	-6.2443	103a	0.3815	1.14
92a	-6.2443	106a	0.6022	1.26
93a	-6.2016	104a	0.5078	4.68
94a	-6.1255	105a	0.5122	1.04
94a	-6.1255	107a	0.7407	2.08
97a	-4.9711	114a	1.2028	1.15
98a	-4.9613	114a	1.2028	2.97
98a	-4.9613	116a	1.3519	1.29
98a	-4.9613	118a	1.5766	5.14

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 6.11Osc. strength : 6.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	102a	0.1390	5.04
89a	-6.7332	108a	0.8040	2.07
90a	-6.5017	102a	0.1390	1.21
92a	-6.2443	103a	0.3815	1.91
92a	-6.2443	104a	0.5078	1.4
92a	-6.2443	105a	0.5122	1.71
92a	-6.2443	106a	0.6022	7.23
93a	-6.2016	104a	0.5078	1.27
94a	-6.1255	106a	0.6022	2.55
94a	-6.1255	108a	0.8040	2.48

Warning: Σc²_i < 50 %

133 singlet∆E (eV): 6.11Osc. strength : 1.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	108a	0.8040	1.45
92a	-6.2443	105a	0.5122	1.21
92a	-6.2443	106a	0.6022	1.83
96a	-5.6974	112a	1.0907	2.05
97a	-4.9711	118a	1.5766	3.45
97a	-4.9711	120a	1.7770	5.49
97a	-4.9711	121a	1.8855	1.41
98a	-4.9613	120a	1.7770	7.72
99a	-4.9508	114a	1.2028	1.87
99a	-4.9508	117a	1.4023	5.97

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 6.12Osc. strength : 2.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	112a	1.0907	1.49
89a	-6.7332	105a	0.5122	1.3
89a	-6.7332	108a	0.8040	5.11
89a	-6.7332	111a	0.9916	2.94
90a	-6.5017	104a	0.5078	1.36
90a	-6.5017	112a	1.0907	1.6
91a	-6.4549	107a	0.7407	1.2
92a	-6.2443	103a	0.3815	1.6
92a	-6.2443	104a	0.5078	14.1
92a	-6.2443	106a	0.6022	2.1

Warning: Σc²_i < 50 %

135 singlet∆E (eV): 6.12Osc. strength : 3.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	104a	0.5078	6.11
92a	-6.2443	105a	0.5122	2.59
92a	-6.2443	106a	0.6022	6.59
93a	-6.2016	104a	0.5078	3.38
94a	-6.1255	105a	0.5122	1.89
94a	-6.1255	107a	0.7407	5.57
95a	-5.9971	107a	0.7407	1.64
96a	-5.6974	112a	1.0907	3
97a	-4.9711	120a	1.7770	9.9
98a	-4.9613	119a	1.6628	1.73

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 6.16Osc. strength : 3.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	102a	0.1390	1.82
89a	-6.7332	102a	0.1390	4.86
89a	-6.7332	104a	0.5078	1.04
89a	-6.7332	105a	0.5122	1.56
89a	-6.7332	108a	0.8040	2.01
90a	-6.5017	103a	0.3815	1
91a	-6.4549	103a	0.3815	1.87
92a	-6.2443	105a	0.5122	1.23
92a	-6.2443	106a	0.6022	23.29
92a	-6.2443	107a	0.7407	3.05

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 6.16Osc. strength : 7.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	103a	0.3815	1.19
92a	-6.2443	104a	0.5078	1.43
92a	-6.2443	105a	0.5122	1.48
94a	-6.1255	103a	0.3815	1.01
94a	-6.1255	104a	0.5078	2.48
94a	-6.1255	105a	0.5122	2.05
94a	-6.1255	106a	0.6022	1.93
94a	-6.1255	107a	0.7407	2.39
95a	-5.9971	108a	0.8040	2.12
95a	-5.9971	109a	0.8340	1.13

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 6.17Osc. strength : 2.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	102a	0.1390	5.75
89a	-6.7332	105a	0.5122	2.11
90a	-6.5017	103a	0.3815	1.45
90a	-6.5017	105a	0.5122	2.58
90a	-6.5017	107a	0.7407	1.18
91a	-6.4549	102a	0.1390	1.26
91a	-6.4549	103a	0.3815	1.25
91a	-6.4549	112a	1.0907	1.09
92a	-6.2443	104a	0.5078	4.19
92a	-6.2443	105a	0.5122	9.41

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 6.17Osc. strength : 2.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	102a	0.1390	4.17
89a	-6.7332	104a	0.5078	1.19
89a	-6.7332	108a	0.8040	3.68
89a	-6.7332	112a	1.0907	1.68
90a	-6.5017	104a	0.5078	2.15
90a	-6.5017	106a	0.6022	4.23
90a	-6.5017	107a	0.7407	1.05
90a	-6.5017	108a	0.8040	4.7
90a	-6.5017	111a	0.9916	2.23
91a	-6.4549	103a	0.3815	1.58

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 6.18Osc. strength : 6.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	102a	0.1390	5.94
89a	-6.7332	104a	0.5078	2.19
89a	-6.7332	106a	0.6022	1.26
91a	-6.4549	105a	0.5122	1.01
92a	-6.2443	106a	0.6022	9.62
92a	-6.2443	107a	0.7407	2.21
92a	-6.2443	110a	0.9241	1.75
93a	-6.2016	103a	0.3815	1.42
93a	-6.2016	104a	0.5078	2.03
93a	-6.2016	105a	0.5122	8.53

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 6.20Osc. strength : 2.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	103a	0.3815	3.72
91a	-6.4549	102a	0.1390	1.03
91a	-6.4549	103a	0.3815	3.58
92a	-6.2443	103a	0.3815	1.05
92a	-6.2443	107a	0.7407	1.29
93a	-6.2016	105a	0.5122	3.35
93a	-6.2016	110a	0.9241	1.44
95a	-5.9971	108a	0.8040	6.59
95a	-5.9971	109a	0.8340	13.06
95a	-5.9971	110a	0.9241	1.26

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 6.21Osc. strength : 1.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	103a	0.3815	5.71
91a	-6.4549	102a	0.1390	3.66
91a	-6.4549	103a	0.3815	1.39
93a	-6.2016	103a	0.3815	1.61
93a	-6.2016	105a	0.5122	1.45
93a	-6.2016	108a	0.8040	1.03
94a	-6.1255	107a	0.7407	4.16
95a	-5.9971	109a	0.8340	19.98
96a	-5.6974	113a	1.1069	1.06
98a	-4.9613	119a	1.6628	1.01

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 6.22Osc. strength : 1.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.2016	107a	0.7407	1.61
93a	-6.2016	110a	0.9241	1.33
94a	-6.1255	107a	0.7407	1.66
94a	-6.1255	108a	0.8040	4.27
94a	-6.1255	110a	0.9241	3.04
96a	-5.6974	111a	0.9916	3.35
96a	-5.6974	113a	1.1069	2.65
96a	-5.6974	115a	1.2846	1.1
99a	-4.9508	116a	1.3519	1.93
99a	-4.9508	118a	1.5766	2.43

Warning: Σc²_i < 50 %

144 singlet∆E (eV): 6.23Osc. strength : 5.90E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	102a	0.1390	2.11
91a	-6.4549	103a	0.3815	7.04
92a	-6.2443	105a	0.5122	1.34
92a	-6.2443	107a	0.7407	2.52
93a	-6.2016	105a	0.5122	2.1
93a	-6.2016	107a	0.7407	5.17
94a	-6.1255	107a	0.7407	11.97
94a	-6.1255	110a	0.9241	1.03
95a	-5.9971	107a	0.7407	1.26
95a	-5.9971	109a	0.8340	10.35

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 6.23Osc. strength : 6.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	102a	0.1390	2.06
89a	-6.7332	104a	0.5078	1.06
90a	-6.5017	102a	0.1390	8.07
90a	-6.5017	104a	0.5078	2.32
90a	-6.5017	105a	0.5122	1.59
90a	-6.5017	109a	0.8340	1.27
91a	-6.4549	103a	0.3815	17.43
91a	-6.4549	105a	0.5122	3.04
92a	-6.2443	109a	0.8340	2.87
94a	-6.1255	107a	0.7407	8.41

Warning: Σc²_i < 50 %

146 singlet∆E (eV): 6.24Osc. strength : 3.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	102a	0.1390	4.43
90a	-6.5017	102a	0.1390	3.81
90a	-6.5017	103a	0.3815	4
91a	-6.4549	103a	0.3815	17.68
91a	-6.4549	106a	0.6022	1.09
92a	-6.2443	106a	0.6022	4.2
92a	-6.2443	107a	0.7407	2.22
93a	-6.2016	105a	0.5122	2.02
93a	-6.2016	107a	0.7407	1.47
94a	-6.1255	108a	0.8040	2.71

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 6.24Osc. strength : 9.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	103a	0.3815	4.65
91a	-6.4549	102a	0.1390	1.15
91a	-6.4549	103a	0.3815	1.81
92a	-6.2443	107a	0.7407	1.89
93a	-6.2016	107a	0.7407	4.02
95a	-5.9971	108a	0.8040	1.85
95a	-5.9971	111a	0.9916	1.87
96a	-5.6974	112a	1.0907	3.3
96a	-5.6974	114a	1.2028	4.83
96a	-5.6974	116a	1.3519	1.33

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 6.25Osc. strength : 1.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-5.9971	106a	0.6022	1.07
95a	-5.9971	108a	0.8040	2.44
96a	-5.6974	112a	1.0907	1.12
96a	-5.6974	113a	1.1069	2.32
96a	-5.6974	114a	1.2028	3.59
96a	-5.6974	115a	1.2846	7.66
96a	-5.6974	116a	1.3519	4.65
97a	-4.9711	118a	1.5766	2.28
97a	-4.9711	119a	1.6628	9.53
97a	-4.9711	121a	1.8855	6.15

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 6.26Osc. strength : 5.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.2443	107a	0.7407	1.46
94a	-6.1255	110a	0.9241	1.47
96a	-5.6974	114a	1.2028	2.42
96a	-5.6974	115a	1.2846	3.9
97a	-4.9711	117a	1.4023	2.23
97a	-4.9711	118a	1.5766	1.66
97a	-4.9711	119a	1.6628	2.37
97a	-4.9711	121a	1.8855	10.32
97a	-4.9711	122a	2.0242	8.9
97a	-4.9711	123a	2.1606	3.74

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 6.27Osc. strength : 1.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	103a	0.3815	26.64
91a	-6.4549	102a	0.1390	5.07
91a	-6.4549	104a	0.5078	2.77
91a	-6.4549	109a	0.8340	1.64
92a	-6.2443	107a	0.7407	2.9
92a	-6.2443	108a	0.8040	1.07
94a	-6.1255	110a	0.9241	2.54
95a	-5.9971	104a	0.5078	1.06
95a	-5.9971	109a	0.8340	11.41
95a	-5.9971	111a	0.9916	2.33

151 singlet∆E (eV): 6.28Osc. strength : 3.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	104a	0.5078	1.16
89a	-6.7332	105a	0.5122	1.09
91a	-6.4549	106a	0.6022	1.51
92a	-6.2443	107a	0.7407	2.61
93a	-6.2016	106a	0.6022	2.47
93a	-6.2016	107a	0.7407	13.05
93a	-6.2016	108a	0.8040	1.25
94a	-6.1255	107a	0.7407	3.62
94a	-6.1255	110a	0.9241	2.43
94a	-6.1255	111a	0.9916	1.91

Warning: Σc²_i < 50 %

152 singlet∆E (eV): 6.28Osc. strength : 2.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	103a	0.3815	2.65
91a	-6.4549	104a	0.5078	1.01
93a	-6.2016	107a	0.7407	1.77
95a	-5.9971	110a	0.9241	1.03
95a	-5.9971	111a	0.9916	1.31
96a	-5.6974	115a	1.2846	24.34
97a	-4.9711	118a	1.5766	1.51
97a	-4.9711	120a	1.7770	2.31
97a	-4.9711	121a	1.8855	1.93
97a	-4.9711	123a	2.1606	1.34

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 6.30Osc. strength : 9.25E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-4.9508	116a	1.3519	3.61
99a	-4.9508	117a	1.4023	3.69
99a	-4.9508	118a	1.5766	2.71
99a	-4.9508	119a	1.6628	5.95
99a	-4.9508	121a	1.8855	39.99
99a	-4.9508	122a	2.0242	15.39
99a	-4.9508	124a	2.1668	2.23
99a	-4.9508	126a	2.4043	12.41
99a	-4.9508	127a	2.4975	1.06

154 singlet∆E (eV): 6.31Osc. strength : 6.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	104a	0.5078	1.04
90a	-6.5017	103a	0.3815	1.72
91a	-6.4549	104a	0.5078	1.69
92a	-6.2443	104a	0.5078	1.38
92a	-6.2443	108a	0.8040	2
93a	-6.2016	105a	0.5122	1.93
93a	-6.2016	107a	0.7407	20.66
93a	-6.2016	108a	0.8040	4.17
93a	-6.2016	110a	0.9241	2.95
94a	-6.1255	108a	0.8040	1.89

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 6.31Osc. strength : 2.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	108a	0.8040	1.03
92a	-6.2443	104a	0.5078	1.06
93a	-6.2016	104a	0.5078	1.26
93a	-6.2016	108a	0.8040	5.26
93a	-6.2016	109a	0.8340	6.15
94a	-6.1255	108a	0.8040	5.72
95a	-5.9971	107a	0.7407	1.74
95a	-5.9971	108a	0.8040	1.55
95a	-5.9971	110a	0.9241	30.58
96a	-5.6974	114a	1.2028	8.35

156 singlet∆E (eV): 6.32Osc. strength : 2.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	102a	0.1390	5.75
89a	-6.7332	106a	0.6022	2.58
90a	-6.5017	106a	0.6022	2.08
91a	-6.4549	103a	0.3815	1.73
93a	-6.2016	105a	0.5122	1.81
93a	-6.2016	106a	0.6022	1.07
93a	-6.2016	108a	0.8040	2.77
93a	-6.2016	110a	0.9241	1.16
93a	-6.2016	113a	1.1069	2.4
94a	-6.1255	104a	0.5078	1.33

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 6.33Osc. strength : 8.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	103a	0.3815	1.04
90a	-6.5017	104a	0.5078	1.37
92a	-6.2443	113a	1.1069	1.01
93a	-6.2016	105a	0.5122	1.74
94a	-6.1255	108a	0.8040	1.15
94a	-6.1255	109a	0.8340	15.66
94a	-6.1255	110a	0.9241	1.02
94a	-6.1255	111a	0.9916	1.92
94a	-6.1255	112a	1.0907	1.58
95a	-5.9971	111a	0.9916	2.22

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 6.34Osc. strength : 7.47E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	102a	0.1390	10.06
89a	-6.7332	103a	0.3815	3.28
89a	-6.7332	104a	0.5078	2.07
89a	-6.7332	105a	0.5122	3.76
89a	-6.7332	107a	0.7407	1.09
89a	-6.7332	108a	0.8040	1.23
90a	-6.5017	102a	0.1390	1.02
90a	-6.5017	103a	0.3815	3.59
90a	-6.5017	104a	0.5078	3.36
91a	-6.4549	104a	0.5078	3.04

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 6.34Osc. strength : 7.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	102a	0.1390	11.12
89a	-6.7332	102a	0.1390	1.37
89a	-6.7332	104a	0.5078	1.54
89a	-6.7332	106a	0.6022	1.65
89a	-6.7332	107a	0.7407	1.23
90a	-6.5017	105a	0.5122	5.22
90a	-6.5017	106a	0.6022	1.52
91a	-6.4549	106a	0.6022	3.59
92a	-6.2443	103a	0.3815	1.33
92a	-6.2443	104a	0.5078	2.67

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 6.35Osc. strength : 2.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.6497	101a	-1.6075	1.89
88a	-6.9798	102a	0.1390	7.93
89a	-6.7332	106a	0.6022	1.14
90a	-6.5017	106a	0.6022	1.09
91a	-6.4549	105a	0.5122	2
91a	-6.4549	106a	0.6022	3.1
92a	-6.2443	111a	0.9916	1.54
92a	-6.2443	113a	1.1069	1.7
93a	-6.2016	109a	0.8340	1.02
93a	-6.2016	113a	1.1069	1.48

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 6.36Osc. strength : 5.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	102a	0.1390	2.25
89a	-6.7332	103a	0.3815	1.3
90a	-6.5017	103a	0.3815	2.47
90a	-6.5017	104a	0.5078	1.15
91a	-6.4549	104a	0.5078	1.95
91a	-6.4549	106a	0.6022	3.13
92a	-6.2443	107a	0.7407	1.08
92a	-6.2443	108a	0.8040	2.65
92a	-6.2443	110a	0.9241	1.43
93a	-6.2016	106a	0.6022	1.09

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 6.36Osc. strength : 9.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.6497	101a	-1.6075	1.53
89a	-6.7332	104a	0.5078	2.82
90a	-6.5017	103a	0.3815	2.47
90a	-6.5017	106a	0.6022	2.78
91a	-6.4549	104a	0.5078	7.11
91a	-6.4549	106a	0.6022	2
92a	-6.2443	105a	0.5122	1.1
92a	-6.2443	107a	0.7407	6.99
93a	-6.2016	108a	0.8040	4.72
93a	-6.2016	113a	1.1069	2.13

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 6.37Osc. strength : 4.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.6497	101a	-1.6075	11.89
88a	-6.9798	102a	0.1390	1.02
91a	-6.4549	103a	0.3815	1.01
91a	-6.4549	104a	0.5078	1.22
91a	-6.4549	105a	0.5122	2.43
91a	-6.4549	106a	0.6022	1.4
93a	-6.2016	109a	0.8340	1.31
93a	-6.2016	113a	1.1069	1.15
94a	-6.1255	110a	0.9241	5.74
94a	-6.1255	111a	0.9916	2.81

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 6.37Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.6497	101a	-1.6075	47.64
91a	-6.4549	103a	0.3815	1.91
91a	-6.4549	104a	0.5078	2.15
91a	-6.4549	105a	0.5122	7.22
91a	-6.4549	106a	0.6022	9.93
92a	-6.2443	109a	0.8340	1.12
93a	-6.2016	109a	0.8340	1.24
95a	-5.9971	111a	0.9916	2.71
95a	-5.9971	112a	1.0907	2.36
95a	-5.9971	113a	1.1069	4.96

165 singlet∆E (eV): 6.38Osc. strength : 5.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.6497	101a	-1.6075	23.73
90a	-6.5017	103a	0.3815	1.21
91a	-6.4549	105a	0.5122	2.15
91a	-6.4549	106a	0.6022	11.24
94a	-6.1255	107a	0.7407	1.53
94a	-6.1255	108a	0.8040	1.35
94a	-6.1255	110a	0.9241	1.05
95a	-5.9971	112a	1.0907	1.15
95a	-5.9971	113a	1.1069	6.36
96a	-5.6974	115a	1.2846	3.9

166 singlet∆E (eV): 6.39Osc. strength : 2.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.6497	101a	-1.6075	1.64
88a	-6.9798	102a	0.1390	2.59
89a	-6.7332	105a	0.5122	1.28
90a	-6.5017	107a	0.7407	2.43
91a	-6.4549	104a	0.5078	15.12
91a	-6.4549	105a	0.5122	8.6
91a	-6.4549	106a	0.6022	2.56
91a	-6.4549	108a	0.8040	1.4
92a	-6.2443	107a	0.7407	1.15
92a	-6.2443	109a	0.8340	1.11

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 6.40Osc. strength : 6.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	102a	0.1390	3.83
89a	-6.7332	103a	0.3815	1.03
89a	-6.7332	106a	0.6022	1.3
89a	-6.7332	107a	0.7407	3.33
90a	-6.5017	104a	0.5078	9.68
90a	-6.5017	106a	0.6022	4.44
91a	-6.4549	104a	0.5078	2.4
91a	-6.4549	106a	0.6022	8.82
91a	-6.4549	107a	0.7407	1.05
92a	-6.2443	109a	0.8340	1.08

Warning: Σc²_i < 50 %

168 singlet∆E (eV): 6.40Osc. strength : 3.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.6497	101a	-1.6075	1.44
89a	-6.7332	103a	0.3815	3.56
89a	-6.7332	107a	0.7407	1.13
90a	-6.5017	104a	0.5078	1.77
90a	-6.5017	105a	0.5122	2.92
91a	-6.4549	105a	0.5122	1.35
91a	-6.4549	106a	0.6022	3.53
92a	-6.2443	108a	0.8040	3.72
93a	-6.2016	107a	0.7407	2.73
93a	-6.2016	109a	0.8340	3.06

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 6.41Osc. strength : 3.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	102a	0.1390	3
88a	-6.9798	104a	0.5078	1
89a	-6.7332	103a	0.3815	2.01
90a	-6.5017	104a	0.5078	2.33
90a	-6.5017	106a	0.6022	6.05
90a	-6.5017	107a	0.7407	2.13
91a	-6.4549	104a	0.5078	3.84
91a	-6.4549	106a	0.6022	4.68
91a	-6.4549	107a	0.7407	1.14
92a	-6.2443	107a	0.7407	2.11

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 6.41Osc. strength : 7.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	104a	0.5078	2.88
90a	-6.5017	106a	0.6022	5.26
92a	-6.2443	111a	0.9916	1.35
93a	-6.2016	104a	0.5078	2.7
93a	-6.2016	109a	0.8340	14.11
93a	-6.2016	110a	0.9241	1.32
94a	-6.1255	108a	0.8040	1.89
94a	-6.1255	109a	0.8340	1.49
94a	-6.1255	111a	0.9916	3.26
94a	-6.1255	112a	1.0907	1.7

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 6.42Osc. strength : 4.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	102a	0.1390	2.13
89a	-6.7332	103a	0.3815	10.61
90a	-6.5017	103a	0.3815	1.68
90a	-6.5017	104a	0.5078	12.23
90a	-6.5017	105a	0.5122	6.04
91a	-6.4549	103a	0.3815	1.62
92a	-6.2443	109a	0.8340	3.03
93a	-6.2016	107a	0.7407	1.7
93a	-6.2016	109a	0.8340	2
93a	-6.2016	111a	0.9916	2.32

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 6.42Osc. strength : 7.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	103a	0.3815	1.05
89a	-6.7332	104a	0.5078	2.4
89a	-6.7332	105a	0.5122	1.21
91a	-6.4549	105a	0.5122	1.13
91a	-6.4549	106a	0.6022	1.65
92a	-6.2443	107a	0.7407	2.12
92a	-6.2443	108a	0.8040	1.17
92a	-6.2443	111a	0.9916	1.41
93a	-6.2016	108a	0.8040	1.27
93a	-6.2016	109a	0.8340	2.34

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 6.44Osc. strength : 7.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	103a	0.3815	4.74
91a	-6.4549	106a	0.6022	2.92
92a	-6.2443	107a	0.7407	4.58
92a	-6.2443	108a	0.8040	4.41
92a	-6.2443	109a	0.8340	1.07
93a	-6.2016	110a	0.9241	2.82
94a	-6.1255	110a	0.9241	6.6
94a	-6.1255	112a	1.0907	1.01
96a	-5.6974	116a	1.3519	10.33
96a	-5.6974	117a	1.4023	24.51

174 singlet∆E (eV): 6.44Osc. strength : 4.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	102a	0.1390	2.15
89a	-6.7332	107a	0.7407	1.28
89a	-6.7332	108a	0.8040	1
90a	-6.5017	105a	0.5122	1.5
90a	-6.5017	106a	0.6022	18.44
91a	-6.4549	106a	0.6022	2.33
92a	-6.2443	108a	0.8040	6.87
92a	-6.2443	109a	0.8340	1.86
92a	-6.2443	111a	0.9916	1.86
93a	-6.2016	110a	0.9241	1.11

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 6.45Osc. strength : 3.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	103a	0.3815	4.4
90a	-6.5017	105a	0.5122	1.3
90a	-6.5017	106a	0.6022	2.15
92a	-6.2443	108a	0.8040	4.23
93a	-6.2016	106a	0.6022	1.34
93a	-6.2016	108a	0.8040	1.73
93a	-6.2016	109a	0.8340	6.2
93a	-6.2016	110a	0.9241	4.88
93a	-6.2016	113a	1.1069	1.5
94a	-6.1255	104a	0.5078	1.05

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 6.47Osc. strength : 3.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	103a	0.3815	7.64
89a	-6.7332	106a	0.6022	1.79
90a	-6.5017	105a	0.5122	1.86
90a	-6.5017	106a	0.6022	3.33
91a	-6.4549	103a	0.3815	1.47
91a	-6.4549	105a	0.5122	1.58
92a	-6.2443	108a	0.8040	1.76
92a	-6.2443	109a	0.8340	11.7
92a	-6.2443	110a	0.9241	4.79
93a	-6.2016	108a	0.8040	4.11

Warning: Σc²_i < 50 %

177 singlet∆E (eV): 6.47Osc. strength : 4.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	105a	0.5122	1.7
89a	-6.7332	103a	0.3815	2.24
89a	-6.7332	107a	0.7407	2.39
90a	-6.5017	106a	0.6022	1.86
91a	-6.4549	105a	0.5122	1.91
92a	-6.2443	107a	0.7407	1.92
92a	-6.2443	112a	1.0907	2.15
93a	-6.2016	107a	0.7407	2.03
93a	-6.2016	108a	0.8040	2.93
94a	-6.1255	108a	0.8040	1.49

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 6.48Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	106a	0.6022	1.35
92a	-6.2443	108a	0.8040	1.18
92a	-6.2443	109a	0.8340	2.29
92a	-6.2443	113a	1.1069	1.02
93a	-6.2016	113a	1.1069	1.33
94a	-6.1255	109a	0.8340	1.13
96a	-5.6974	114a	1.2028	1.17
96a	-5.6974	116a	1.3519	5.03
97a	-4.9711	120a	1.7770	4.55
97a	-4.9711	122a	2.0242	12.4

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 6.48Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	105a	0.5122	3.38
90a	-6.5017	106a	0.6022	1.75
92a	-6.2443	108a	0.8040	3.15
92a	-6.2443	109a	0.8340	9.62
92a	-6.2443	113a	1.1069	1.58
93a	-6.2016	110a	0.9241	3.31
93a	-6.2016	113a	1.1069	4.32
94a	-6.1255	107a	0.7407	1.57
94a	-6.1255	110a	0.9241	1.58
94a	-6.1255	111a	0.9916	2.16

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 6.49Osc. strength : 5.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	105a	0.5122	1.13
89a	-6.7332	107a	0.7407	1.58
90a	-6.5017	105a	0.5122	1.92
91a	-6.4549	104a	0.5078	1.02
92a	-6.2443	109a	0.8340	2.44
92a	-6.2443	110a	0.9241	1.02
92a	-6.2443	111a	0.9916	1.44
92a	-6.2443	113a	1.1069	1.01
93a	-6.2016	107a	0.7407	1.85
93a	-6.2016	111a	0.9916	1.02

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 6.50Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	104a	0.5078	1.53
88a	-6.9798	105a	0.5122	3.1
89a	-6.7332	103a	0.3815	3.55
89a	-6.7332	106a	0.6022	2.82
89a	-6.7332	107a	0.7407	3.05
91a	-6.4549	105a	0.5122	1.32
92a	-6.2443	105a	0.5122	1.06
92a	-6.2443	107a	0.7407	1.44
92a	-6.2443	108a	0.8040	1.92
92a	-6.2443	111a	0.9916	3.17

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 6.51Osc. strength : 4.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	105a	0.5122	1.91
89a	-6.7332	105a	0.5122	2.67
89a	-6.7332	107a	0.7407	3.44
90a	-6.5017	104a	0.5078	2.06
90a	-6.5017	105a	0.5122	1.74
92a	-6.2443	107a	0.7407	2.16
92a	-6.2443	109a	0.8340	3.81
92a	-6.2443	111a	0.9916	1.71
93a	-6.2016	108a	0.8040	2.05
93a	-6.2016	109a	0.8340	2.11

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 6.51Osc. strength : 5.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	103a	0.3815	3.82
92a	-6.2443	110a	0.9241	2.45
92a	-6.2443	111a	0.9916	2.78
93a	-6.2016	111a	0.9916	1.04
93a	-6.2016	112a	1.0907	1.64
94a	-6.1255	109a	0.8340	1.14
94a	-6.1255	110a	0.9241	7.03
94a	-6.1255	111a	0.9916	1.73
95a	-5.9971	115a	1.2846	8.08
96a	-5.6974	116a	1.3519	3.18

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 6.51Osc. strength : 3.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	106a	0.6022	1.08
91a	-6.4549	104a	0.5078	1.03
91a	-6.4549	105a	0.5122	2.03
91a	-6.4549	107a	0.7407	1.82
92a	-6.2443	109a	0.8340	2.13
92a	-6.2443	111a	0.9916	2.08
93a	-6.2016	109a	0.8340	2.71
93a	-6.2016	110a	0.9241	4.44
93a	-6.2016	112a	1.0907	15.7
93a	-6.2016	113a	1.1069	2.31

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 6.52Osc. strength : 1.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	104a	0.5078	1.12
88a	-6.9798	105a	0.5122	1.41
89a	-6.7332	103a	0.3815	7.28
89a	-6.7332	106a	0.6022	3.67
89a	-6.7332	107a	0.7407	1.02
90a	-6.5017	106a	0.6022	1.13
92a	-6.2443	109a	0.8340	2.38
93a	-6.2016	112a	1.0907	1.81
95a	-5.9971	111a	0.9916	2.04
95a	-5.9971	115a	1.2846	2.1

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 6.52Osc. strength : 1.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	104a	0.5078	2.04
92a	-6.2443	109a	0.8340	1.23
93a	-6.2016	108a	0.8040	1.08
93a	-6.2016	109a	0.8340	1.83
93a	-6.2016	110a	0.9241	2.99
93a	-6.2016	111a	0.9916	6.57
93a	-6.2016	113a	1.1069	3.3
94a	-6.1255	111a	0.9916	4.84
94a	-6.1255	113a	1.1069	2.68
94a	-6.1255	115a	1.2846	1.31

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 6.53Osc. strength : 1.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	105a	0.5122	4.74
91a	-6.4549	107a	0.7407	4.43
91a	-6.4549	108a	0.8040	1.62
91a	-6.4549	110a	0.9241	1.75
92a	-6.2443	110a	0.9241	2
93a	-6.2016	109a	0.8340	2.44
93a	-6.2016	110a	0.9241	1.88
93a	-6.2016	111a	0.9916	1.08
93a	-6.2016	112a	1.0907	3.61
93a	-6.2016	113a	1.1069	4.21

Warning: Σc²_i < 50 %

188 singlet∆E (eV): 6.54Osc. strength : 3.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	104a	0.5078	1.01
90a	-6.5017	105a	0.5122	1.29
90a	-6.5017	106a	0.6022	3.4
90a	-6.5017	107a	0.7407	12.05
91a	-6.4549	104a	0.5078	1.93
91a	-6.4549	105a	0.5122	4.7
91a	-6.4549	106a	0.6022	1.61
91a	-6.4549	107a	0.7407	8.35
92a	-6.2443	109a	0.8340	2.76
92a	-6.2443	110a	0.9241	10.63

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 6.55Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	102a	0.1390	1.36
88a	-6.9798	105a	0.5122	2.24
89a	-6.7332	106a	0.6022	1.5
89a	-6.7332	112a	1.0907	1.15
90a	-6.5017	105a	0.5122	2.81
90a	-6.5017	106a	0.6022	2.99
90a	-6.5017	107a	0.7407	5.37
90a	-6.5017	108a	0.8040	1.53
91a	-6.4549	105a	0.5122	5.88
91a	-6.4549	107a	0.7407	2.57

Warning: Σc²_i < 50 %

190 singlet∆E (eV): 6.55Osc. strength : 4.33E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.5017	107a	0.7407	2.32
91a	-6.4549	104a	0.5078	1.3
92a	-6.2443	110a	0.9241	1.34
93a	-6.2016	110a	0.9241	4.93
93a	-6.2016	111a	0.9916	3.4
93a	-6.2016	113a	1.1069	2.7
94a	-6.1255	111a	0.9916	1.19
94a	-6.1255	112a	1.0907	1.64
94a	-6.1255	113a	1.1069	14.09
95a	-5.9971	115a	1.2846	8.4

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 6.55Osc. strength : 5.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-6.9798	102a	0.1390	3.6
88a	-6.9798	104a	0.5078	1.73
88a	-6.9798	105a	0.5122	1.22
89a	-6.7332	103a	0.3815	12.56
90a	-6.5017	104a	0.5078	1.03
90a	-6.5017	106a	0.6022	1.2
91a	-6.4549	107a	0.7407	2.02
92a	-6.2443	109a	0.8340	7.3
92a	-6.2443	111a	0.9916	1.43
92a	-6.2443	112a	1.0907	1.64

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 6.56Osc. strength : 3.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	103a	0.3815	3.61
90a	-6.5017	106a	0.6022	1.2
91a	-6.4549	107a	0.7407	1.22
91a	-6.4549	109a	0.8340	1.41
92a	-6.2443	109a	0.8340	8.3
93a	-6.2016	110a	0.9241	6.29
93a	-6.2016	111a	0.9916	2.32
93a	-6.2016	113a	1.1069	3.59
94a	-6.1255	112a	1.0907	2.52
94a	-6.1255	113a	1.1069	4.86

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 6.58Osc. strength : 1.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	104a	0.5078	1.08
90a	-6.5017	105a	0.5122	1.8
90a	-6.5017	106a	0.6022	1.48
91a	-6.4549	107a	0.7407	5.63
91a	-6.4549	110a	0.9241	1.17
92a	-6.2443	110a	0.9241	4.55
92a	-6.2443	112a	1.0907	2.09
92a	-6.2443	113a	1.1069	6.64
92a	-6.2443	114a	1.2028	1.09
93a	-6.2016	107a	0.7407	1.28

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 6.59Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	108a	0.8040	1.05
90a	-6.5017	106a	0.6022	1.21
90a	-6.5017	108a	0.8040	1.38
90a	-6.5017	110a	0.9241	1.53
91a	-6.4549	107a	0.7407	5.12
91a	-6.4549	109a	0.8340	5.82
92a	-6.2443	110a	0.9241	1.18
92a	-6.2443	112a	1.0907	1.57
92a	-6.2443	113a	1.1069	9.31
93a	-6.2016	111a	0.9916	1.25

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 6.59Osc. strength : 2.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	106a	0.6022	2
90a	-6.5017	106a	0.6022	1.26
90a	-6.5017	110a	0.9241	1.23
91a	-6.4549	107a	0.7407	1.88
91a	-6.4549	109a	0.8340	1.46
91a	-6.4549	110a	0.9241	1.81
92a	-6.2443	110a	0.9241	4.53
92a	-6.2443	111a	0.9916	9.42
92a	-6.2443	112a	1.0907	2.02
92a	-6.2443	113a	1.1069	1.6

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 6.60Osc. strength : 7.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.8691	101a	-1.6075	1.45
89a	-6.7332	104a	0.5078	2.05
89a	-6.7332	106a	0.6022	4.29
90a	-6.5017	105a	0.5122	1.77
90a	-6.5017	107a	0.7407	7.44
91a	-6.4549	105a	0.5122	2.61
91a	-6.4549	107a	0.7407	5.85
91a	-6.4549	110a	0.9241	1.34
92a	-6.2443	113a	1.1069	6.66
93a	-6.2016	111a	0.9916	5.08

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 6.61Osc. strength : 1.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.8691	101a	-1.6075	2.19
91a	-6.4549	107a	0.7407	2.31
91a	-6.4549	108a	0.8040	1.06
92a	-6.2443	111a	0.9916	2.51
92a	-6.2443	112a	1.0907	1.54
92a	-6.2443	113a	1.1069	1.29
93a	-6.2016	111a	0.9916	1.61
93a	-6.2016	112a	1.0907	2.38
94a	-6.1255	111a	0.9916	3.71
94a	-6.1255	112a	1.0907	1.52

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 6.61Osc. strength : 4.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	103a	0.3815	1.14
90a	-6.5017	105a	0.5122	3.25
90a	-6.5017	108a	0.8040	1.45
91a	-6.4549	107a	0.7407	1.64
91a	-6.4549	109a	0.8340	5.49
92a	-6.2443	110a	0.9241	2
92a	-6.2443	112a	1.0907	1.75
93a	-6.2016	113a	1.1069	1.28
94a	-6.1255	111a	0.9916	1.25
94a	-6.1255	115a	1.2846	1.1

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 6.62Osc. strength : 1.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.7332	104a	0.5078	1.16
89a	-6.7332	106a	0.6022	1.66
90a	-6.5017	107a	0.7407	1.98
90a	-6.5017	110a	0.9241	1.22
92a	-6.2443	113a	1.1069	1.33
93a	-6.2016	113a	1.1069	3.42
94a	-6.1255	111a	0.9916	1.08
97a	-4.9711	124a	2.1668	4.35
98a	-4.9613	124a	2.1668	1.72
99a	-4.9508	121a	1.8855	1.01

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 6.62Osc. strength : 2.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.8691	101a	-1.6075	81.12
83a	-8.6497	101a	-1.6075	1.51
89a	-6.7332	104a	0.5078	1.04
92a	-6.2443	112a	1.0907	1.11
92a	-6.2443	113a	1.1069	1.29
93a	-6.2016	111a	0.9916	1.44

Final results


Total Energy	-1963.33034674	Eh
Final Single Point Energy	-1963.29750512
CPCM Dielectric	-0.88635178	Eh
Nuclear Repulsion	2557.45746435	Eh

Report data

This HTML file

Title:	/Principal_dataset/3l 3l-f-anion_water__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328632
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C14H8N6O4S2
Calculation type:	Single point
Method:	TDDFT ( PBE0 )

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

Final results