/Principal_dataset/3l 3l-f-cation_dmso_

JOB |

Atomic coordinates [Å]

40
/Principal_dataset/3l 3l-f-cation_dmso__TDDFT
S	3.615575	-1.908180	-4.249826
S	-5.585490	0.526595	-1.040538
C	-0.104142	0.571602	4.778836
N	0.303941	-3.874133	-1.068848
N	-0.910970	1.538595	0.365505
O	1.261471	0.811212	-0.943661
O	-2.189593	-2.970637	-0.608282
C	-0.103450	-1.387616	0.406910
C	1.865727	0.042885	3.189726
C	1.869550	-0.505032	1.887712
C	0.561362	0.105130	3.583358
C	0.566023	-0.739858	1.573445
O	-0.238778	-0.383885	2.588060
C	-1.444317	-0.815167	0.022008
C	-2.421753	-1.772364	-0.451086
C	-1.825427	0.478202	0.033044
N	-3.664109	-1.279487	-0.742200
N	-3.074074	0.875553	-0.291123
C	-4.061424	0.019745	-0.676375
N	1.841044	-2.790249	-2.495693
C	2.561354	-1.745225	-2.995497
C	1.010451	-2.674253	-1.440248
N	2.312841	-0.562776	-2.370941
C	0.805881	-1.512719	-0.783125
C	1.447509	-0.341466	-1.332772
H	0.275913	-4.559731	-1.830827
H	-0.699842	-3.620407	-0.825340
H	0.049270	1.295289	-0.042291
H	-1.202522	2.436427	-0.040931
H	-0.332431	-2.398068	0.761662
H	2.719242	0.360056	3.768911
H	2.728746	-0.703233	1.266138
H	2.785735	0.253587	-2.744779
H	1.956444	-3.690345	-2.952586
H	-3.316386	1.861212	-0.245053
H	-4.358107	-1.950862	-1.054671
H	-0.838991	1.689481	1.378984
H	0.739362	-4.333909	-0.257894
O	0.480309	1.029793	5.737228
H	-1.206444	0.481278	4.761443

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
S1	C21	1.646596
S2	C19	1.646903
C3	H40	1.106133
C3	O39	1.212451
C3	C11	1.445565
N4	H26	1.025399
N4	C22	1.441113
N4	H38	1.028898
N4	H27	1.063604
N5	C16	1.439165
N5	H29	1.027762
N5	H37	1.027174
N5	H28	1.071241
O6	C25	1.230725
O7	C15	1.230637
C8	C14	1.507903
C8	H30	1.095123
C8	C12	1.492846
C8	C24	1.502903
C9	C10	1.412610
C9	H31	1.079139
C9	C11	1.363887
C10	H32	1.078821
C10	C12	1.361282
C11	O13	1.367471
C12	O13	1.343080
C14	C16	1.348395
C14	C15	1.447558
C15	N17	1.367890
C16	N18	1.349849
N17	C19	1.360219
N17	H36	1.014897
N18	H35	1.016052
N18	C19	1.362236
N20	C22	1.348074
N20	C21	1.364084
N20	H34	1.015993
C21	N23	1.360152
C22	C24	1.350119
N23	H33	1.014806
N23	C25	1.369515
C24	C25	1.444172

Solvation input


CPCM Dielectric	-0.38951489Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
C	1.8500
N	1.8900
O	2.2940
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1966.09346849	Eh
Nuclear Repulsion	2730.63631439	Eh
Electronic Energy	-4696.72978287	Eh
One Electron Energy	-8070.18195112	Eh
Two Electron Energy	3373.45216825	Eh
Potential Energy	-3924.64354021	Eh
Kinetic Energy	1958.55007172	Eh
Virial Ratio	2.00385152

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	3.07224	-2.56949	0.50275
y	-2.40808	-0.32892	-2.73700
z	3.98074	-5.62203	-1.64129
μ [Debye]			8.21193

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	-72.253628	0.00	0	0.0000
1	singlet	-72.119404	3.65	29459	339.463	2.01E-04	-3.22E-02	5.72E-03	3.42E-02	4.74E-02
2	singlet	-72.119101	3.66	29525	338.699	3.71E-05	-2.03E-02	-1.14E-03	-9.60E-04	2.02E-02
3	singlet	-72.113456	3.81	30764	325.058	2.74E-04	-8.47E-03	-2.75E-02	4.59E-02	5.42E-02
4	singlet	-72.108707	3.94	31806	314.406	1.30E-01	-1.01	5.64E-01	3.61E-02	1.16
5	singlet	-72.105836	4.02	32436	308.299	1.67E-01	8.72E-01	-6.39E-01	-7.30E-01	1.30
6	singlet	-72.102691	4.11	33127	301.874	1.85E-02	-1.64E-03	4.53E-03	4.29E-01	4.29E-01
7	singlet	-72.101171	4.15	33460	298.865	1.69E-03	2.48E-02	-2.00E-02	1.25E-01	1.29E-01
8	singlet	-72.100884	4.16	33523	298.302	9.89E-05	1.26E-03	-3.10E-02	2.04E-03	3.11E-02
9	singlet	-72.098710	4.22	34000	294.117	7.80E-03	2.68E-01	-4.89E-02	-3.39E-02	2.74E-01
10	singlet	-72.092912	4.37	35273	283.507	1.32E-02	2.52E-02	8.26E-03	-3.50E-01	3.51E-01
11	singlet	-72.090164	4.45	35876	278.740	7.10E-03	-2.47E-01	4.42E-02	4.43E-02	2.55E-01
12	singlet	-72.089971	4.45	35918	278.411	1.11E-02	-3.18E-01	2.01E-02	-2.34E-02	3.20E-01
13	singlet	-72.088924	4.48	36148	276.641	6.67E-02	7.79E-01	-1.11E-02	-1.48E-02	7.79E-01
14	singlet	-72.085834	4.57	36826	271.547	7.82E-02	-5.03E-02	2.18E-01	8.06E-01	8.36E-01
15	singlet	-72.080283	4.72	38045	262.852	2.29E-02	1.45E-01	6.04E-02	4.16E-01	4.45E-01
16	singlet	-72.079528	4.74	38210	261.712	1.72E-01	-9.57E-01	-7.52E-02	-7.52E-01	1.21
17	singlet	-72.078574	4.76	38420	260.286	1.94E-01	-4.20E-01	3.22E-01	1.17	1.29
18	singlet	-72.077789	4.78	38592	259.123	3.67E-02	-7.72E-02	-7.91E-02	-5.48E-01	5.60E-01
19	singlet	-72.076363	4.82	38905	257.039	5.69E-01	-1.94	4.73E-01	9.06E-01	2.19
20	singlet	-72.076228	4.83	38935	256.844	9.95E-02	5.42E-01	-2.04E-01	-7.11E-01	9.17E-01
21	singlet	-72.073907	4.89	39444	253.526	8.56E-02	-4.78E-02	-5.95E-03	-8.43E-01	8.45E-01
22	singlet	-72.070783	4.98	40130	249.195	4.28E-01	-1.90E-01	4.04E-01	1.82	1.87
23	singlet	-72.068949	5.03	40532	246.720	2.22E-03	-1.05E-01	1.80E-02	8.19E-02	1.34E-01
24	singlet	-72.068125	5.05	40713	245.624	4.66E-02	2.64E-01	-3.53E-01	-4.26E-01	6.13E-01
25	singlet	-72.067087	5.08	40941	244.258	1.33E-02	-4.23E-02	-7.50E-02	-3.15E-01	3.27E-01
26	singlet	-72.066775	5.08	41009	243.849	2.48E-02	3.24E-01	-1.71E-01	-2.55E-01	4.47E-01
27	singlet	-72.062921	5.19	41855	238.922	4.62E-02	3.09E-01	1.94E-01	-4.79E-01	6.03E-01
28	singlet	-72.061945	5.22	42069	237.705	3.00E-01	1.36	-6.93E-01	9.58E-02	1.53
29	singlet	-72.052846	5.46	44066	226.932	9.73E-03	-1.53E-01	-2.11E-01	-6.67E-02	2.69E-01
30	singlet	-72.050015	5.54	44688	223.778	2.49E-03	-9.11E-03	-1.21E-01	5.99E-02	1.35E-01
31	singlet	-72.049306	5.56	44843	223.001	1.46E-03	-3.64E-02	-9.70E-02	-6.44E-03	1.03E-01
32	singlet	-72.048989	5.57	44913	222.656	6.51E-04	-1.27E-03	-2.79E-02	6.31E-02	6.90E-02
33	singlet	-72.047981	5.60	45134	221.564	6.31E-04	-5.12E-02	1.29E-02	-4.25E-02	6.78E-02
34	singlet	-72.045970	5.65	45576	219.418	9.04E-04	7.81E-02	-1.68E-02	1.23E-02	8.08E-02
35	singlet	-72.043246	5.72	46173	216.577	1.89E-03	1.08E-01	3.53E-02	-2.06E-02	1.16E-01
36	singlet	-72.041945	5.76	46459	215.246	1.00E-02	2.00E-01	-2.62E-02	1.73E-01	2.66E-01
37	singlet	-72.039416	5.83	47014	212.705	1.13E-02	-5.56E-02	2.75E-01	-1.93E-02	2.81E-01
38	singlet	-72.036968	5.90	47551	210.302	2.05E-02	-2.46E-01	1.46E-01	2.45E-01	3.77E-01
39	singlet	-72.035906	5.92	47784	209.276	1.29E-02	-2.19E-01	8.76E-02	1.83E-01	2.99E-01
40	singlet	-72.035202	5.94	47939	208.602	3.00E-02	1.08E-01	4.08E-01	1.67E-01	4.54E-01
41	singlet	-72.034879	5.95	48010	208.294	1.60E-03	-6.69E-02	8.09E-02	-1.96E-03	1.05E-01
42	singlet	-72.034740	5.96	48040	208.161	7.86E-02	3.54E-01	6.35E-01	-9.67E-02	7.34E-01
43	singlet	-72.033296	6.00	48357	206.797	2.68E-02	-3.60E-01	7.20E-02	-2.18E-01	4.27E-01
44	singlet	-72.032130	6.03	48613	205.709	5.43E-03	-1.51E-01	7.61E-02	-8.89E-02	1.91E-01
45	singlet	-72.028950	6.11	49311	202.797	1.37E-02	-6.60E-02	-8.51E-02	2.82E-01	3.02E-01
46	singlet	-72.027986	6.14	49523	201.930	2.54E-02	3.15E-01	-2.61E-01	-4.42E-02	4.11E-01
47	singlet	-72.026462	6.18	49857	200.576	8.15E-03	-8.33E-02	1.11E-03	2.16E-01	2.32E-01
48	singlet	-72.026029	6.19	49952	200.194	4.59E-02	3.18E-01	-2.84E-01	-3.47E-01	5.50E-01
49	singlet	-72.022419	6.29	50744	197.068	6.24E-02	-1.38E-01	4.91E-01	3.79E-01	6.36E-01
50	singlet	-72.021308	6.32	50988	196.126	1.54E-01	-4.34E-01	8.95E-01	7.87E-02	9.98E-01
51	singlet	-72.020388	6.35	51190	195.353	1.46E-02	2.10E-01	1.54E-01	1.60E-01	3.06E-01
52	singlet	-72.019552	6.37	51374	194.655	9.73E-04	-1.67E-02	-4.76E-02	6.07E-02	7.89E-02
53	singlet	-72.017451	6.43	51835	192.923	8.74E-03	-2.17E-01	7.15E-02	-5.47E-02	2.35E-01
54	singlet	-72.016979	6.44	51938	192.538	1.37E-02	1.64E-01	2.45E-01	-9.30E-04	2.95E-01
55	singlet	-72.016457	6.45	52053	192.114	6.97E-04	-5.45E-02	-1.43E-03	3.78E-02	6.64E-02
56	singlet	-72.016209	6.46	52107	191.914	1.06E-02	1.09E-01	-1.79E-01	-1.52E-01	2.59E-01
57	singlet	-72.015622	6.48	52236	191.441	1.89E-03	4.72E-02	6.66E-02	7.24E-02	1.09E-01
58	singlet	-72.015114	6.49	52348	191.033	1.99E-01	-2.71E-01	1.04	2.88E-01	1.11
59	singlet	-72.014721	6.50	52434	190.718	8.74E-02	-2.69E-02	7.15E-01	1.89E-01	7.40E-01
60	singlet	-72.014342	6.51	52517	190.416	2.00E-02	2.89E-01	-1.47E-01	1.43E-01	3.54E-01
61	singlet	-72.012345	6.57	52955	188.841	2.04E-03	-7.86E-02	6.67E-02	4.53E-02	1.12E-01
62	singlet	-72.011606	6.59	53118	188.264	5.59E-02	2.19E-01	-4.24E-01	-3.44E-01	5.88E-01
63	singlet	-72.010895	6.60	53273	187.713	2.13E-02	1.12E-01	-3.40E-01	5.71E-02	3.63E-01
64	singlet	-72.010441	6.62	53373	187.362	2.50E-02	-2.80E-01	-2.69E-01	-5.64E-02	3.92E-01
65	singlet	-72.009835	6.63	53506	186.897	1.07E-01	-2.51E-01	7.54E-01	1.69E-01	8.13E-01
66	singlet	-72.009072	6.65	53674	186.313	4.00E-03	4.61E-02	-1.45E-01	-3.47E-02	1.56E-01
67	singlet	-72.007918	6.69	53927	185.438	1.04E-02	-1.83E-01	3.21E-02	-1.71E-01	2.52E-01
68	singlet	-72.007596	6.69	53997	185.196	3.11E-03	-8.16E-02	-1.09E-01	2.02E-02	1.37E-01
69	singlet	-72.007418	6.70	54037	185.061	2.91E-02	4.02E-01	-4.44E-02	-1.18E-01	4.21E-01
70	singlet	-72.007157	6.71	54094	184.865	8.05E-03	-9.08E-02	1.72E-01	1.04E-01	2.21E-01
71	singlet	-72.006175	6.73	54309	184.132	1.63E-03	2.05E-02	6.20E-02	-7.49E-02	9.93E-02
72	singlet	-72.005700	6.75	54414	183.779	3.87E-02	4.88E-02	-4.81E-01	-3.45E-03	4.83E-01
73	singlet	-72.004495	6.78	54678	182.890	2.89E-03	9.02E-02	4.99E-02	-8.22E-02	1.31E-01
74	singlet	-72.003990	6.79	54789	182.520	4.89E-03	1.91E-02	-7.51E-02	-1.53E-01	1.71E-01
75	singlet	-72.003889	6.80	54811	182.447	9.79E-03	-1.30E-01	-1.92E-01	-6.94E-02	2.42E-01
76	singlet	-72.003048	6.82	54996	181.834	2.95E-02	2.49E-01	3.02E-01	1.51E-01	4.20E-01
77	singlet	-72.002420	6.84	55133	181.380	6.32E-03	8.95E-02	-8.82E-02	1.48E-01	1.94E-01
78	singlet	-72.002232	6.84	55175	181.244	1.52E-03	1.25E-02	-8.81E-02	-3.44E-02	9.54E-02
79	singlet	-72.000930	6.88	55461	180.310	1.14E-02	-2.14E-01	9.17E-02	-1.17E-01	2.60E-01
80	singlet	-71.999944	6.90	55677	179.609	1.42E-02	7.70E-02	-2.02E-01	-1.93E-01	2.90E-01
81	singlet	-71.999731	6.91	55724	179.459	7.39E-02	-4.18E-01	-1.89E-01	-4.74E-01	6.60E-01
82	singlet	-71.999690	6.91	55733	179.430	8.16E-03	-2.10E-01	-9.39E-03	-6.02E-02	2.19E-01
83	singlet	-71.998933	6.93	55899	178.897	4.29E-02	-3.21E-01	7.75E-02	-3.79E-01	5.02E-01
84	singlet	-71.997866	6.96	56133	178.150	7.46E-04	1.31E-02	4.09E-02	5.02E-02	6.61E-02
85	singlet	-71.996041	7.01	56534	176.888	3.81E-02	3.71E-01	7.45E-02	2.80E-01	4.71E-01
86	singlet	-71.995496	7.02	56653	176.515	4.88E-04	-4.89E-02	1.51E-02	-1.48E-02	5.32E-02
87	singlet	-71.995339	7.03	56688	176.407	1.21E-02	2.06E-02	1.65E-01	2.06E-01	2.65E-01
88	singlet	-71.994597	7.05	56850	175.902	1.82E-03	-8.35E-02	-1.32E-02	-5.85E-02	1.02E-01
89	singlet	-71.994444	7.05	56884	175.798	2.61E-02	-3.52E-01	-9.19E-02	-1.34E-01	3.88E-01
90	singlet	-71.993434	7.08	57106	175.116	5.75E-03	-1.12E-01	-8.56E-02	-1.15E-01	1.82E-01
91	singlet	-71.992725	7.10	57261	174.639	5.06E-03	-1.09E-01	5.39E-02	-1.19E-01	1.70E-01
92	singlet	-71.992628	7.10	57283	174.575	1.45E-03	-3.09E-02	-8.60E-02	5.40E-03	9.15E-02
93	singlet	-71.991999	7.12	57421	174.155	1.59E-03	8.91E-02	3.30E-02	-1.06E-02	9.56E-02
94	singlet	-71.991706	7.13	57485	173.960	5.69E-03	-1.00E-01	1.07E-01	1.04E-01	1.80E-01
95	singlet	-71.991131	7.14	57611	173.579	2.26E-03	-7.98E-02	-4.90E-02	-6.45E-02	1.13E-01
96	singlet	-71.990032	7.17	57852	172.856	9.58E-03	-1.60E-01	3.31E-03	-1.69E-01	2.33E-01
97	singlet	-71.989919	7.18	57877	172.781	2.32E-03	-9.09E-02	-2.20E-02	-6.67E-02	1.14E-01
98	singlet	-71.988997	7.20	58080	172.179	1.01E-02	-2.38E-01	2.23E-02	1.70E-02	2.40E-01
99	singlet	-71.987968	7.23	58305	171.513	8.09E-03	-1.75E-01	-4.90E-02	-1.12E-01	2.13E-01
100	singlet	-71.987804	7.23	58341	171.406	1.54E-02	1.41E-01	2.50E-01	-6.61E-02	2.95E-01
101	singlet	-71.987662	7.24	58372	171.315	6.71E-03	-1.34E-01	1.66E-02	1.39E-01	1.94E-01
102	singlet	-71.986914	7.26	58537	170.835	7.63E-03	1.64E-01	1.25E-01	5.61E-03	2.07E-01
103	singlet	-71.985629	7.29	58819	170.016	1.85E-02	2.85E-01	-6.32E-02	1.35E-01	3.21E-01
104	singlet	-71.985124	7.31	58930	169.696	2.77E-03	2.02E-02	-9.37E-02	-7.95E-02	1.24E-01
105	singlet	-71.984794	7.32	59002	169.487	7.87E-03	-1.57E-01	-6.81E-02	-1.20E-01	2.09E-01
106	singlet	-71.983624	7.35	59259	168.753	1.55E-02	-1.00E-01	-2.28E-02	2.75E-01	2.94E-01
107	singlet	-71.983145	7.36	59364	168.454	9.18E-03	-3.74E-02	3.31E-02	-2.20E-01	2.25E-01
108	singlet	-71.983110	7.36	59372	168.432	2.15E-02	3.17E-01	1.16E-01	6.99E-02	3.45E-01
109	singlet	-71.982420	7.38	59523	168.004	6.25E-03	1.84E-01	9.39E-03	-1.84E-02	1.85E-01
110	singlet	-71.981565	7.40	59711	167.476	8.53E-03	7.55E-03	1.31E-01	1.72E-01	2.16E-01
111	singlet	-71.981489	7.41	59727	167.429	1.02E-03	-1.79E-02	-6.90E-02	2.33E-02	7.50E-02
112	singlet	-71.980837	7.42	59870	167.029	2.63E-02	-1.82E-01	-2.01E-01	-2.66E-01	3.80E-01
113	singlet	-71.980463	7.43	59953	166.800	2.82E-02	-2.15E-01	-3.20E-01	7.92E-02	3.94E-01
114	singlet	-71.980189	7.44	60013	166.633	3.69E-02	-2.56E-02	4.37E-01	1.02E-01	4.50E-01
115	singlet	-71.979967	7.45	60061	166.498	6.03E-02	-4.14E-02	-5.51E-01	-1.56E-01	5.74E-01
116	singlet	-71.978498	7.49	60384	165.609	6.85E-03	8.30E-02	1.00E-01	1.43E-01	1.93E-01
117	singlet	-71.978289	7.49	60430	165.483	5.24E-03	1.25E-01	-6.12E-02	9.52E-02	1.69E-01
118	singlet	-71.977819	7.51	60533	165.201	1.46E-02	-1.23E-01	2.35E-01	9.50E-02	2.82E-01
119	singlet	-71.977679	7.51	60564	165.117	1.13E-02	-1.48E-02	2.18E-01	1.15E-01	2.48E-01
120	singlet	-71.977351	7.52	60636	164.921	1.50E-02	7.14E-02	-2.10E-01	1.80E-01	2.86E-01
121	singlet	-71.976591	7.54	60802	164.469	7.30E-04	-2.57E-02	5.48E-02	1.69E-02	6.29E-02
122	singlet	-71.976095	7.55	60911	164.175	5.39E-03	-1.14E-01	-9.66E-02	-8.17E-02	1.70E-01
123	singlet	-71.975562	7.57	61028	163.861	1.22E-02	1.79E-01	-1.27E-01	1.32E-01	2.57E-01
124	singlet	-71.974773	7.59	61201	163.397	4.32E-03	-1.37E-01	4.29E-02	5.12E-02	1.52E-01
125	singlet	-71.974428	7.60	61277	163.195	7.32E-03	-1.71E-01	9.71E-02	-2.52E-02	1.98E-01
126	singlet	-71.973900	7.61	61393	162.887	3.07E-03	-1.14E-01	-5.76E-02	-9.11E-03	1.28E-01
127	singlet	-71.973415	7.62	61499	162.605	3.23E-02	3.89E-01	-1.36E-03	1.45E-01	4.15E-01
128	singlet	-71.973187	7.63	61549	162.473	9.25E-04	-4.07E-02	2.24E-02	-5.27E-02	7.03E-02
129	singlet	-71.973002	7.64	61590	162.366	8.22E-03	-5.43E-02	1.25E-02	2.02E-01	2.09E-01
130	singlet	-71.972545	7.65	61690	162.102	1.49E-02	-2.15E-01	-1.57E-01	-9.13E-02	2.82E-01
131	singlet	-71.972324	7.65	61739	161.975	8.49E-03	-1.30E-01	1.17E-01	-1.19E-01	2.12E-01
132	singlet	-71.972272	7.66	61750	161.944	3.07E-03	-3.34E-02	5.47E-02	1.10E-01	1.28E-01
133	singlet	-71.972019	7.66	61806	161.799	9.62E-03	1.06E-01	-1.12E-01	-1.65E-01	2.26E-01
134	singlet	-71.971651	7.67	61887	161.587	1.39E-02	-6.60E-02	9.61E-02	-2.46E-01	2.72E-01
135	singlet	-71.971180	7.69	61990	161.318	1.64E-02	-1.73E-01	-2.37E-02	2.38E-01	2.95E-01
136	singlet	-71.970997	7.69	62030	161.214	4.25E-04	1.81E-02	3.71E-02	2.34E-02	4.75E-02
137	singlet	-71.970168	7.71	62212	160.742	6.15E-03	-1.54E-01	-8.89E-02	-2.59E-02	1.80E-01
138	singlet	-71.970007	7.72	62247	160.651	5.79E-03	-1.04E-01	-1.30E-01	-5.14E-02	1.75E-01
139	singlet	-71.969557	7.73	62346	160.396	5.32E-02	-4.73E-01	-1.40E-01	1.93E-01	5.30E-01
140	singlet	-71.968801	7.75	62512	159.971	2.58E-02	-2.82E-01	-2.35E-01	-2.49E-02	3.68E-01
141	singlet	-71.968544	7.76	62569	159.826	8.19E-03	1.78E-01	-1.04E-01	-1.67E-02	2.07E-01
142	singlet	-71.968158	7.77	62653	159.611	6.15E-02	4.15E-01	3.52E-01	-1.62E-01	5.68E-01
143	singlet	-71.968141	7.77	62657	159.601	3.59E-02	-3.43E-01	-2.66E-01	5.44E-03	4.34E-01
144	singlet	-71.967350	7.79	62831	159.160	1.11E-02	1.51E-01	-1.12E-01	-1.51E-01	2.42E-01
145	singlet	-71.967299	7.79	62842	159.132	2.13E-03	4.88E-02	6.25E-02	-7.00E-02	1.05E-01
146	singlet	-71.966613	7.81	62992	158.751	5.12E-03	6.34E-02	5.73E-02	1.39E-01	1.63E-01
147	singlet	-71.966274	7.82	63067	158.564	4.00E-02	4.22E-01	8.68E-02	-1.51E-01	4.57E-01
148	singlet	-71.966208	7.82	63081	158.527	4.86E-03	1.54E-01	3.20E-02	-2.18E-02	1.59E-01
149	singlet	-71.965493	7.84	63238	158.134	1.09E-02	1.85E-01	-1.20E-01	8.76E-02	2.38E-01
150	singlet	-71.965014	7.85	63343	157.872	2.64E-02	-1.91E-01	1.42E-01	2.83E-01	3.70E-01
151	singlet	-71.964479	7.87	63461	157.580	1.25E-02	1.50E-01	-9.23E-02	-1.84E-01	2.55E-01
152	singlet	-71.963390	7.90	63700	156.988	4.89E-03	-9.69E-02	-1.61E-02	1.24E-01	1.58E-01
153	singlet	-71.963129	7.90	63757	156.848	1.11E-02	-2.17E-01	9.54E-03	1.00E-01	2.39E-01
154	singlet	-71.963047	7.91	63775	156.803	1.15E-02	-6.33E-02	4.59E-02	-2.31E-01	2.44E-01
155	singlet	-71.962577	7.92	63878	156.550	9.54E-03	7.03E-02	1.35E-01	1.60E-01	2.21E-01
156	singlet	-71.962347	7.93	63928	156.427	1.97E-02	-2.44E-01	6.81E-02	-1.93E-01	3.18E-01
157	singlet	-71.962017	7.94	64001	156.250	3.45E-03	1.20E-01	-3.14E-02	-4.80E-02	1.33E-01
158	singlet	-71.961698	7.94	64071	156.079	2.24E-03	5.68E-02	6.21E-02	6.67E-02	1.07E-01
159	singlet	-71.961555	7.95	64102	156.002	1.78E-02	1.04E-01	-2.82E-01	-2.75E-02	3.02E-01
160	singlet	-71.961360	7.95	64145	155.898	3.04E-02	-2.01E-01	3.20E-01	1.13E-01	3.95E-01
161	singlet	-71.960948	7.96	64236	155.678	2.72E-04	-9.19E-03	-1.71E-02	3.18E-02	3.72E-02
162	singlet	-71.960495	7.98	64335	155.438	3.13E-03	-8.83E-02	-8.63E-02	2.81E-02	1.26E-01
163	singlet	-71.960313	7.98	64375	155.342	3.64E-02	-2.74E-01	3.26E-01	6.60E-02	4.31E-01
164	singlet	-71.960020	7.99	64439	155.187	8.89E-02	6.09E-01	-2.88E-01	-1.10E-02	6.74E-01
165	singlet	-71.959209	8.01	64617	154.759	3.65E-02	2.80E-01	6.36E-02	-3.22E-01	4.31E-01
166	singlet	-71.958700	8.03	64729	154.492	3.25E-03	-5.82E-02	-7.80E-02	-8.40E-02	1.28E-01
167	singlet	-71.958577	8.03	64756	154.427	7.09E-02	1.79E-01	-4.94E-01	-2.89E-01	6.00E-01
168	singlet	-71.958452	8.03	64783	154.362	5.31E-02	-1.78E-01	4.37E-01	2.16E-01	5.19E-01
169	singlet	-71.957888	8.05	64907	154.068	2.06E-03	4.54E-02	8.12E-02	4.22E-02	1.02E-01
170	singlet	-71.957812	8.05	64924	154.028	6.35E-03	-5.67E-02	1.68E-01	2.50E-02	1.79E-01
171	singlet	-71.957432	8.06	65007	153.830	1.10E-02	-1.99E-01	-5.79E-02	1.12E-01	2.36E-01
172	singlet	-71.957278	8.06	65041	153.751	2.16E-02	-6.54E-02	-3.03E-01	-1.14E-01	3.30E-01
173	singlet	-71.957169	8.07	65065	153.694	2.80E-02	7.23E-02	-3.43E-01	-1.38E-01	3.76E-01
174	singlet	-71.956677	8.08	65173	153.439	6.89E-02	-2.60E-01	3.09E-01	4.29E-01	5.90E-01
175	singlet	-71.956497	8.09	65213	153.346	3.60E-03	-7.31E-02	5.14E-02	-1.00E-01	1.34E-01
176	singlet	-71.956016	8.10	65318	153.099	2.08E-02	2.79E-01	-5.82E-02	-1.53E-01	3.24E-01
177	singlet	-71.955986	8.10	65325	153.083	4.49E-02	-1.97E-01	-4.31E-01	-3.48E-02	4.75E-01
178	singlet	-71.955370	8.12	65460	152.767	1.24E-02	5.39E-02	-1.29E-01	2.06E-01	2.49E-01
179	singlet	-71.955157	8.12	65506	152.658	1.76E-02	-2.94E-01	3.00E-02	-3.59E-02	2.97E-01
180	singlet	-71.954476	8.14	65656	152.310	1.02E-01	4.02E-01	-5.48E-01	-2.24E-01	7.16E-01
181	singlet	-71.954272	8.15	65701	152.207	1.38E-02	-1.71E-01	1.95E-01	-4.45E-02	2.63E-01
182	singlet	-71.954080	8.15	65743	152.109	1.69E-02	4.90E-02	-2.27E-01	-1.74E-01	2.90E-01
183	singlet	-71.953637	8.16	65840	151.885	2.91E-03	7.92E-02	-8.09E-02	4.17E-02	1.20E-01
184	singlet	-71.953484	8.17	65874	151.807	2.24E-02	2.05E-01	-2.59E-01	5.36E-02	3.35E-01
185	singlet	-71.953118	8.18	65954	151.622	6.66E-03	-1.00E-01	-1.42E-01	5.31E-02	1.82E-01
186	singlet	-71.952601	8.19	66068	151.362	1.49E-02	-1.79E-01	-1.70E-01	1.15E-01	2.73E-01
187	singlet	-71.952386	8.20	66115	151.254	6.71E-02	2.56E-01	-5.13E-01	-7.15E-02	5.78E-01
188	singlet	-71.952086	8.21	66180	151.104	1.86E-02	9.46E-02	-4.68E-02	-2.85E-01	3.04E-01
189	singlet	-71.951915	8.21	66218	151.018	2.57E-03	-3.69E-02	-8.02E-02	-7.08E-02	1.13E-01
190	singlet	-71.951775	8.21	66249	150.948	4.13E-03	-1.14E-01	6.17E-03	-8.59E-02	1.43E-01
191	singlet	-71.951521	8.22	66304	150.821	1.09E-02	3.12E-02	1.94E-01	-1.24E-01	2.33E-01
192	singlet	-71.951268	8.23	66360	150.694	1.29E-02	2.46E-01	2.48E-02	-5.33E-02	2.53E-01
193	singlet	-71.951028	8.23	66413	150.575	2.05E-02	-3.41E-03	6.87E-02	3.12E-01	3.19E-01
194	singlet	-71.950844	8.24	66453	150.484	8.71E-03	-1.72E-01	1.15E-01	1.05E-03	2.07E-01
195	singlet	-71.950623	8.25	66502	150.374	8.00E-03	4.26E-02	1.89E-01	4.42E-02	1.99E-01
196	singlet	-71.950080	8.26	66621	150.105	1.60E-02	-2.04E-01	1.93E-01	-7.59E-03	2.81E-01
197	singlet	-71.949916	8.26	66657	150.024	1.96E-02	-2.54E-02	2.76E-01	1.40E-01	3.11E-01
198	singlet	-71.949690	8.27	66706	149.912	1.72E-03	-7.72E-02	3.89E-02	3.18E-02	9.22E-02
199	singlet	-71.949622	8.27	66721	149.879	2.28E-03	4.03E-02	6.20E-02	7.61E-02	1.06E-01
200	singlet	-71.949364	8.28	66778	149.751	3.47E-02	-1.44E-01	3.10E-01	2.32E-01	4.13E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.65Osc. strength : 2.01E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2873	101a	-2.4667	11.24
97a	-7.2873	102a	-2.2188	2.41
97a	-7.2873	104a	-1.7804	4.58
97a	-7.2873	105a	-1.7041	1.83
98a	-7.2602	101a	-2.4667	12.75
98a	-7.2602	102a	-2.2188	9.68
98a	-7.2602	104a	-1.7804	6.74
98a	-7.2602	105a	-1.7041	10.21
99a	-7.2407	101a	-2.4667	27.31
99a	-7.2407	104a	-1.7804	5.25

2 singlet∆E (eV): 3.66Osc. strength : 3.71E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2873	105a	-1.7041	1
98a	-7.2602	101a	-2.4667	32.67
98a	-7.2602	104a	-1.7804	5.37
98a	-7.2602	105a	-1.7041	2.18
99a	-7.2407	101a	-2.4667	23.48
99a	-7.2407	102a	-2.2188	10.31
99a	-7.2407	105a	-1.7041	19.7

3 singlet∆E (eV): 3.81Osc. strength : 2.74E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	101a	-2.4667	2.61
95a	-7.8231	102a	-2.2188	4.22
95a	-7.8231	103a	-2.0496	88.02
95a	-7.8231	110a	0.2358	1.04

4 singlet∆E (eV): 3.94Osc. strength : 1.30E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	102a	-2.2188	1.82
97a	-7.2873	101a	-2.4667	8.51
100a	-7.1685	101a	-2.4667	81.78
100a	-7.1685	102a	-2.2188	1.45
100a	-7.1685	104a	-1.7804	1.49

5 singlet∆E (eV): 4.02Osc. strength : 1.67E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	102a	-2.2188	3.19
97a	-7.2873	101a	-2.4667	53.43
97a	-7.2873	102a	-2.2188	3.38
98a	-7.2602	101a	-2.4667	17.45
98a	-7.2602	104a	-1.7804	1.58
99a	-7.2407	101a	-2.4667	11.92
99a	-7.2407	104a	-1.7804	1.17
100a	-7.1685	101a	-2.4667	2.35

6 singlet∆E (eV): 4.11Osc. strength : 1.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	101a	-2.4667	13.28
96a	-7.5053	104a	-1.7804	1.35
97a	-7.2873	104a	-1.7804	3.71
98a	-7.2602	104a	-1.7804	3.42
100a	-7.1685	102a	-2.2188	68.84
100a	-7.1685	105a	-1.7041	1.92

7 singlet∆E (eV): 4.15Osc. strength : 1.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	101a	-2.4667	2.19
98a	-7.2602	101a	-2.4667	3.46
98a	-7.2602	104a	-1.7804	12.17
98a	-7.2602	105a	-1.7041	5.02
99a	-7.2407	101a	-2.4667	4.42
99a	-7.2407	102a	-2.2188	31.13
99a	-7.2407	103a	-2.0496	2.58
99a	-7.2407	104a	-1.7804	6.26
99a	-7.2407	105a	-1.7041	29.76

8 singlet∆E (eV): 4.16Osc. strength : 9.89E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	101a	-2.4667	4.92
97a	-7.2873	101a	-2.4667	7.37
97a	-7.2873	104a	-1.7804	8.42
97a	-7.2873	105a	-1.7041	1.19
98a	-7.2602	101a	-2.4667	1.29
98a	-7.2602	102a	-2.2188	24.18
98a	-7.2602	104a	-1.7804	14.1
98a	-7.2602	105a	-1.7041	11.31
99a	-7.2407	101a	-2.4667	3.3
99a	-7.2407	104a	-1.7804	14.41

9 singlet∆E (eV): 4.22Osc. strength : 7.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	101a	-2.4667	10.32
96a	-7.5053	102a	-2.2188	1.3
97a	-7.2873	102a	-2.2188	52.6
97a	-7.2873	103a	-2.0496	1.41
97a	-7.2873	104a	-1.7804	2.89
98a	-7.2602	101a	-2.4667	4.66
98a	-7.2602	102a	-2.2188	7.93
98a	-7.2602	104a	-1.7804	1.94
99a	-7.2407	102a	-2.2188	2.18
100a	-7.1685	101a	-2.4667	1.05

10 singlet∆E (eV): 4.37Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	101a	-2.4667	57.25
97a	-7.2873	101a	-2.4667	3.8
97a	-7.2873	102a	-2.2188	15.1
98a	-7.2602	102a	-2.2188	3.54
99a	-7.2407	102a	-2.2188	3.63
100a	-7.1685	102a	-2.2188	12.71

11 singlet∆E (eV): 4.45Osc. strength : 7.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	102a	-2.2188	1.47
97a	-7.2873	102a	-2.2188	5.76
98a	-7.2602	101a	-2.4667	16.21
98a	-7.2602	102a	-2.2188	3.12
98a	-7.2602	104a	-1.7804	2.35
99a	-7.2407	101a	-2.4667	14.39
99a	-7.2407	102a	-2.2188	47.49
99a	-7.2407	105a	-1.7041	5.01

12 singlet∆E (eV): 4.45Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	101a	-2.4667	2.11
96a	-7.5053	102a	-2.2188	5.96
97a	-7.2873	101a	-2.4667	10.16
97a	-7.2873	102a	-2.2188	12.58
98a	-7.2602	101a	-2.4667	3.86
98a	-7.2602	102a	-2.2188	44.5
98a	-7.2602	104a	-1.7804	1.29
98a	-7.2602	105a	-1.7041	1.26
99a	-7.2407	101a	-2.4667	10.56
99a	-7.2407	104a	-1.7804	1.88

13 singlet∆E (eV): 4.48Osc. strength : 6.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	102a	-2.2188	71.59
96a	-7.5053	103a	-2.0496	1.35
97a	-7.2873	102a	-2.2188	2.1
98a	-7.2602	101a	-2.4667	5.65
98a	-7.2602	102a	-2.2188	3.16
99a	-7.2407	101a	-2.4667	2.07
99a	-7.2407	102a	-2.2188	1.15
100a	-7.1685	101a	-2.4667	2.63
100a	-7.1685	103a	-2.0496	1.36
100a	-7.1685	104a	-1.7804	3.98

14 singlet∆E (eV): 4.57Osc. strength : 7.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	102a	-2.2188	2.38
96a	-7.5053	103a	-2.0496	1.3
97a	-7.2873	103a	-2.0496	2.26
98a	-7.2602	103a	-2.0496	3.77
99a	-7.2407	103a	-2.0496	4.19
100a	-7.1685	102a	-2.2188	1.39
100a	-7.1685	103a	-2.0496	82.5

15 singlet∆E (eV): 4.72Osc. strength : 2.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2602	103a	-2.0496	8.13
99a	-7.2407	102a	-2.2188	1.56
99a	-7.2407	103a	-2.0496	84.6
100a	-7.1685	103a	-2.0496	1.73

16 singlet∆E (eV): 4.74Osc. strength : 1.72E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	102a	-2.2188	3.1
96a	-7.5053	103a	-2.0496	1.08
97a	-7.2873	103a	-2.0496	11.67
97a	-7.2873	104a	-1.7804	9.42
98a	-7.2602	103a	-2.0496	17.63
100a	-7.1685	104a	-1.7804	49.66
100a	-7.1685	105a	-1.7041	2.08

17 singlet∆E (eV): 4.76Osc. strength : 1.94E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	101a	-2.4667	1.77
96a	-7.5053	103a	-2.0496	3.37
96a	-7.5053	104a	-1.7804	1.78
97a	-7.2873	103a	-2.0496	9.21
97a	-7.2873	104a	-1.7804	3.3
98a	-7.2602	103a	-2.0496	36.8
99a	-7.2407	103a	-2.0496	3.57
100a	-7.1685	103a	-2.0496	3.33
100a	-7.1685	104a	-1.7804	27.05
100a	-7.1685	105a	-1.7041	5.29

18 singlet∆E (eV): 4.78Osc. strength : 3.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	101a	-2.4667	1.31
96a	-7.5053	103a	-2.0496	2.54
97a	-7.2873	103a	-2.0496	56.72
98a	-7.2602	103a	-2.0496	29.89
99a	-7.2407	103a	-2.0496	3.69
100a	-7.1685	104a	-1.7804	1.28
100a	-7.1685	105a	-1.7041	2.23

19 singlet∆E (eV): 4.82Osc. strength : 5.69E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	101a	-2.4667	8.97
96a	-7.5053	102a	-2.2188	3.62
97a	-7.2873	104a	-1.7804	35.22
97a	-7.2873	105a	-1.7041	3.41
98a	-7.2602	104a	-1.7804	8.32
99a	-7.2407	104a	-1.7804	8.59
100a	-7.1685	104a	-1.7804	3.7
100a	-7.1685	105a	-1.7041	21.15

20 singlet∆E (eV): 4.83Osc. strength : 9.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	101a	-2.4667	80.84
95a	-7.8231	102a	-2.2188	1.09
95a	-7.8231	103a	-2.0496	3.63
97a	-7.2873	103a	-2.0496	1.96
97a	-7.2873	104a	-1.7804	5.57
98a	-7.2602	104a	-1.7804	1.64
99a	-7.2407	104a	-1.7804	1.43
100a	-7.1685	104a	-1.7804	1.06

21 singlet∆E (eV): 4.89Osc. strength : 8.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	103a	-2.0496	21.72
96a	-7.5053	105a	-1.7041	1.68
97a	-7.2873	103a	-2.0496	1.34
97a	-7.2873	104a	-1.7804	8.41
97a	-7.2873	105a	-1.7041	15.44
98a	-7.2602	104a	-1.7804	5.31
98a	-7.2602	105a	-1.7041	3.53
99a	-7.2407	104a	-1.7804	2.64
99a	-7.2407	105a	-1.7041	1.09
100a	-7.1685	105a	-1.7041	32.89

22 singlet∆E (eV): 4.98Osc. strength : 4.28E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	103a	-2.0496	40.4
96a	-7.5053	104a	-1.7804	1.4
97a	-7.2873	103a	-2.0496	2.69
97a	-7.2873	105a	-1.7041	25.98
98a	-7.2602	105a	-1.7041	13.62
99a	-7.2407	105a	-1.7041	7.76
100a	-7.1685	105a	-1.7041	1.15

23 singlet∆E (eV): 5.03Osc. strength : 2.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2873	104a	-1.7804	1.03
98a	-7.2602	104a	-1.7804	20.34
98a	-7.2602	105a	-1.7041	6.64
99a	-7.2407	104a	-1.7804	51.64
99a	-7.2407	105a	-1.7041	18.71

24 singlet∆E (eV): 5.05Osc. strength : 4.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	102a	-2.2188	4.57
96a	-7.5053	103a	-2.0496	13.38
96a	-7.5053	104a	-1.7804	26.08
97a	-7.2873	103a	-2.0496	2.83
97a	-7.2873	105a	-1.7041	20.4
98a	-7.2602	104a	-1.7804	2.91
98a	-7.2602	105a	-1.7041	2.99
99a	-7.2407	105a	-1.7041	1.69
100a	-7.1685	103a	-2.0496	1.1
100a	-7.1685	105a	-1.7041	19.73

25 singlet∆E (eV): 5.08Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	101a	-2.4667	2.21
95a	-7.8231	102a	-2.2188	84.5
95a	-7.8231	103a	-2.0496	3.2
96a	-7.5053	104a	-1.7804	3.33
97a	-7.2873	105a	-1.7041	2.19
98a	-7.2602	104a	-1.7804	1.15
98a	-7.2602	105a	-1.7041	1.29

26 singlet∆E (eV): 5.08Osc. strength : 2.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	102a	-2.2188	3.08
96a	-7.5053	103a	-2.0496	1.04
96a	-7.5053	104a	-1.7804	2.93
97a	-7.2873	104a	-1.7804	8.18
97a	-7.2873	105a	-1.7041	22.12
98a	-7.2602	104a	-1.7804	8.27
98a	-7.2602	105a	-1.7041	38.12
99a	-7.2407	104a	-1.7804	1.89
99a	-7.2407	105a	-1.7041	10.89
100a	-7.1685	104a	-1.7804	1.02

27 singlet∆E (eV): 5.19Osc. strength : 4.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.7104	101a	-2.4667	1.76
95a	-7.8231	102a	-2.2188	1.24
96a	-7.5053	101a	-2.4667	3.05
96a	-7.5053	103a	-2.0496	6.94
96a	-7.5053	104a	-1.7804	45.38
96a	-7.5053	105a	-1.7041	17.92
97a	-7.2873	103a	-2.0496	3.36
97a	-7.2873	104a	-1.7804	1.79
97a	-7.2873	105a	-1.7041	1.8
100a	-7.1685	103a	-2.0496	1.78

28 singlet∆E (eV): 5.22Osc. strength : 3.00E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.7104	101a	-2.4667	2.46
96a	-7.5053	101a	-2.4667	1.98
96a	-7.5053	104a	-1.7804	9.65
96a	-7.5053	105a	-1.7041	70.78
97a	-7.2873	103a	-2.0496	1.65
97a	-7.2873	104a	-1.7804	1.43
100a	-7.1685	105a	-1.7041	1.89

29 singlet∆E (eV): 5.46Osc. strength : 9.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	102a	-2.2188	3.05
91a	-9.4899	101a	-2.4667	3.06
92a	-8.9839	102a	-2.2188	1.26
93a	-8.8358	101a	-2.4667	1.22
94a	-8.7104	101a	-2.4667	79.36
96a	-7.5053	105a	-1.7041	3.42

30 singlet∆E (eV): 5.54Osc. strength : 2.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	101a	-2.4667	9.22
90a	-9.5766	102a	-2.2188	1.36
90a	-9.5766	104a	-1.7804	3
91a	-9.4899	101a	-2.4667	1.43
91a	-9.4899	102a	-2.2188	11.87
91a	-9.4899	105a	-1.7041	1.04
93a	-8.8358	101a	-2.4667	64.22
93a	-8.8358	102a	-2.2188	1.75

31 singlet∆E (eV): 5.56Osc. strength : 1.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	101a	-2.4667	2.94
90a	-9.5766	102a	-2.2188	2.57
91a	-9.4899	101a	-2.4667	21.59
91a	-9.4899	102a	-2.2188	21.6
91a	-9.4899	103a	-2.0496	2.23
91a	-9.4899	104a	-1.7804	3.56
91a	-9.4899	105a	-1.7041	3.67
92a	-8.9839	101a	-2.4667	2.71
93a	-8.8358	101a	-2.4667	13.74
94a	-8.7104	101a	-2.4667	4.95

32 singlet∆E (eV): 5.57Osc. strength : 6.51E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4899	101a	-2.4667	2.98
91a	-9.4899	102a	-2.2188	2.98
95a	-7.8231	104a	-1.7804	76.15
95a	-7.8231	105a	-1.7041	12.94

33 singlet∆E (eV): 5.60Osc. strength : 6.31E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	101a	-2.4667	12.62
90a	-9.5766	102a	-2.2188	20.6
90a	-9.5766	104a	-1.7804	5.38
91a	-9.4899	101a	-2.4667	12.15
91a	-9.4899	104a	-1.7804	3.13
92a	-8.9839	101a	-2.4667	14.07
92a	-8.9839	102a	-2.2188	1.07
93a	-8.8358	101a	-2.4667	8.96
93a	-8.8358	102a	-2.2188	3.04
94a	-8.7104	101a	-2.4667	2.2

34 singlet∆E (eV): 5.65Osc. strength : 9.04E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	104a	-1.7804	14.68
95a	-7.8231	105a	-1.7041	84.43

35 singlet∆E (eV): 5.72Osc. strength : 1.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	101a	-2.4667	6.88
90a	-9.5766	102a	-2.2188	4.43
90a	-9.5766	104a	-1.7804	3.25
91a	-9.4899	102a	-2.2188	4.93
92a	-8.9839	101a	-2.4667	62.22
92a	-8.9839	102a	-2.2188	1.19
93a	-8.8358	101a	-2.4667	5.1
93a	-8.8358	102a	-2.2188	2.91
94a	-8.7104	102a	-2.2188	5.85

36 singlet∆E (eV): 5.76Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4899	102a	-2.2188	1.07
92a	-8.9839	101a	-2.4667	12.52
93a	-8.8358	101a	-2.4667	1.06
93a	-8.8358	102a	-2.2188	1.27
93a	-8.8358	104a	-1.7804	1.77
94a	-8.7104	102a	-2.2188	68.87
94a	-8.7104	104a	-1.7804	1.66
94a	-8.7104	105a	-1.7041	1.28

37 singlet∆E (eV): 5.83Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	101a	-2.4667	2.25
90a	-9.5766	102a	-2.2188	1.41
92a	-8.9839	101a	-2.4667	1.6
93a	-8.8358	102a	-2.2188	78.59
93a	-8.8358	105a	-1.7041	1.99
94a	-8.7104	104a	-1.7804	3.4

38 singlet∆E (eV): 5.90Osc. strength : 2.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8358	103a	-2.0496	1.77
94a	-8.7104	103a	-2.0496	2.12
96a	-7.5053	107a	-0.1881	2.83
96a	-7.5053	109a	0.1209	1.22
97a	-7.2873	107a	-0.1881	1.57
97a	-7.2873	108a	0.0018	1.48
97a	-7.2873	109a	0.1209	1.08
100a	-7.1685	106a	-0.4665	77.94
100a	-7.1685	107a	-0.1881	3.54

39 singlet∆E (eV): 5.92Osc. strength : 1.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.9839	102a	-2.2188	6.86
92a	-8.9839	103a	-2.0496	5.22
93a	-8.8358	103a	-2.0496	24.99
94a	-8.7104	103a	-2.0496	34.79
94a	-8.7104	104a	-1.7804	1.87
96a	-7.5053	108a	0.0018	1.23
97a	-7.2873	106a	-0.4665	2.78
97a	-7.2873	107a	-0.1881	1.32
97a	-7.2873	110a	0.2358	1.52
98a	-7.2602	106a	-0.4665	1.85

40 singlet∆E (eV): 5.94Osc. strength : 3.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2602	106a	-0.4665	4.03
98a	-7.2602	107a	-0.1881	8.98
98a	-7.2602	108a	0.0018	3.11
98a	-7.2602	109a	0.1209	1.7
99a	-7.2407	106a	-0.4665	52.13
99a	-7.2407	107a	-0.1881	12.83
99a	-7.2407	108a	0.0018	1.77
99a	-7.2407	109a	0.1209	7.95

41 singlet∆E (eV): 5.95Osc. strength : 1.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	101a	-2.4667	1.97
91a	-9.4899	101a	-2.4667	2.02
92a	-8.9839	102a	-2.2188	73.79
92a	-8.9839	103a	-2.0496	1.68
93a	-8.8358	102a	-2.2188	1.55
93a	-8.8358	103a	-2.0496	4.24
94a	-8.7104	103a	-2.0496	4.05
94a	-8.7104	104a	-1.7804	4.63

42 singlet∆E (eV): 5.96Osc. strength : 7.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2873	106a	-0.4665	8.93
97a	-7.2873	107a	-0.1881	3.12
97a	-7.2873	108a	0.0018	2.73
98a	-7.2602	106a	-0.4665	45.87
98a	-7.2602	107a	-0.1881	4.26
98a	-7.2602	108a	0.0018	6.96
98a	-7.2602	109a	0.1209	2.62
99a	-7.2407	106a	-0.4665	3.29
99a	-7.2407	107a	-0.1881	5.96
99a	-7.2407	108a	0.0018	4.12

43 singlet∆E (eV): 6.00Osc. strength : 2.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.7104	103a	-2.0496	3.47
96a	-7.5053	106a	-0.4665	3.24
96a	-7.5053	107a	-0.1881	1.33
96a	-7.5053	109a	0.1209	1.6
97a	-7.2873	106a	-0.4665	53.02
97a	-7.2873	107a	-0.1881	1.83
97a	-7.2873	108a	0.0018	2.99
98a	-7.2602	106a	-0.4665	9.16
99a	-7.2407	106a	-0.4665	3.55
99a	-7.2407	107a	-0.1881	1.26

44 singlet∆E (eV): 6.03Osc. strength : 5.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.9839	103a	-2.0496	5.08
93a	-8.8358	103a	-2.0496	35.92
94a	-8.7104	103a	-2.0496	50.4
100a	-7.1685	107a	-0.1881	1.92

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8358	103a	-2.0496	3.65
96a	-7.5053	106a	-0.4665	37.61
96a	-7.5053	107a	-0.1881	1.92
97a	-7.2873	106a	-0.4665	6.86
97a	-7.2873	107a	-0.1881	2.95
97a	-7.2873	109a	0.1209	3.06
98a	-7.2602	106a	-0.4665	1.22
98a	-7.2602	107a	-0.1881	4.16
98a	-7.2602	108a	0.0018	1.25
99a	-7.2407	107a	-0.1881	2.62

46 singlet∆E (eV): 6.14Osc. strength : 2.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	101a	-2.4667	7.01
90a	-9.5766	102a	-2.2188	6.19
90a	-9.5766	105a	-1.7041	1.91
91a	-9.4899	101a	-2.4667	45.57
91a	-9.4899	102a	-2.2188	18.73
91a	-9.4899	104a	-1.7804	3.35
91a	-9.4899	105a	-1.7041	7.95
92a	-8.9839	103a	-2.0496	1.17
93a	-8.8358	104a	-1.7804	1.42
93a	-8.8358	105a	-1.7041	1

47 singlet∆E (eV): 6.18Osc. strength : 8.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	101a	-2.4667	8.74
90a	-9.5766	102a	-2.2188	1.42
90a	-9.5766	104a	-1.7804	1.15
91a	-9.4899	102a	-2.2188	1.71
92a	-8.9839	103a	-2.0496	62.26
93a	-8.8358	103a	-2.0496	15.58

48 singlet∆E (eV): 6.19Osc. strength : 4.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	101a	-2.4667	37.66
90a	-9.5766	102a	-2.2188	15.43
90a	-9.5766	103a	-2.0496	1.76
90a	-9.5766	104a	-1.7804	7.02
90a	-9.5766	105a	-1.7041	2.49
91a	-9.4899	101a	-2.4667	4.22
91a	-9.4899	102a	-2.2188	2.96
91a	-9.4899	104a	-1.7804	2.47
92a	-8.9839	103a	-2.0496	8.77
92a	-8.9839	104a	-1.7804	4.3

49 singlet∆E (eV): 6.29Osc. strength : 6.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	101a	-2.4667	4.27
92a	-8.9839	101a	-2.4667	1.55
92a	-8.9839	102a	-2.2188	2.56
92a	-8.9839	103a	-2.0496	1.98
93a	-8.8358	104a	-1.7804	1.43
93a	-8.8358	105a	-1.7041	2.79
94a	-8.7104	104a	-1.7804	36.72
94a	-8.7104	105a	-1.7041	35.65

50 singlet∆E (eV): 6.32Osc. strength : 1.54E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4899	101a	-2.4667	1.66
92a	-8.9839	102a	-2.2188	1.92
92a	-8.9839	105a	-1.7041	2.32
93a	-8.8358	102a	-2.2188	1.31
93a	-8.8358	104a	-1.7804	3.35
93a	-8.8358	105a	-1.7041	1.57
94a	-8.7104	104a	-1.7804	31.52
94a	-8.7104	105a	-1.7041	40.42
97a	-7.2873	107a	-0.1881	1.28
100a	-7.1685	107a	-0.1881	3.33

51 singlet∆E (eV): 6.35Osc. strength : 1.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.9839	103a	-2.0496	1.68
94a	-8.7104	104a	-1.7804	1.36
94a	-8.7104	105a	-1.7041	3.91
96a	-7.5053	106a	-0.4665	5.34
97a	-7.2873	106a	-0.4665	1.07
97a	-7.2873	107a	-0.1881	13.78
97a	-7.2873	108a	0.0018	1.14
97a	-7.2873	109a	0.1209	1.31
100a	-7.1685	106a	-0.4665	6.24
100a	-7.1685	107a	-0.1881	48.77

52 singlet∆E (eV): 6.37Osc. strength : 9.73E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	102a	-2.2188	3.89
93a	-8.8358	104a	-1.7804	82.09
93a	-8.8358	105a	-1.7041	1.21
94a	-8.7104	105a	-1.7041	6.55

53 singlet∆E (eV): 6.43Osc. strength : 8.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	101a	-2.4667	1.01
90a	-9.5766	102a	-2.2188	3.39
90a	-9.5766	104a	-1.7804	4.81
91a	-9.4899	102a	-2.2188	5.42
91a	-9.4899	105a	-1.7041	2.62
92a	-8.9839	104a	-1.7804	16.98
93a	-8.8358	105a	-1.7041	9.77
94a	-8.7104	105a	-1.7041	1.79
98a	-7.2602	106a	-0.4665	2.43
98a	-7.2602	107a	-0.1881	4.23

54 singlet∆E (eV): 6.44Osc. strength : 1.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	102a	-2.2188	5.23
90a	-9.5766	104a	-1.7804	5.47
91a	-9.4899	102a	-2.2188	3.39
91a	-9.4899	105a	-1.7041	1.71
92a	-8.9839	104a	-1.7804	17.21
93a	-8.8358	104a	-1.7804	1.72
97a	-7.2873	106a	-0.4665	1.83
97a	-7.2873	107a	-0.1881	1.01
97a	-7.2873	108a	0.0018	1.76
98a	-7.2602	106a	-0.4665	14.97

55 singlet∆E (eV): 6.45Osc. strength : 6.97E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.9839	104a	-1.7804	1.46
93a	-8.8358	105a	-1.7041	3.63
96a	-7.5053	106a	-0.4665	1.83
96a	-7.5053	107a	-0.1881	4.19
96a	-7.5053	108a	0.0018	3.25
97a	-7.2873	106a	-0.4665	16.05
97a	-7.2873	107a	-0.1881	4.32
97a	-7.2873	108a	0.0018	14.16
97a	-7.2873	109a	0.1209	1.95
97a	-7.2873	110a	0.2358	3.16

56 singlet∆E (eV): 6.46Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8358	105a	-1.7041	9.06
96a	-7.5053	106a	-0.4665	1.48
96a	-7.5053	107a	-0.1881	3.2
96a	-7.5053	108a	0.0018	2.38
98a	-7.2602	106a	-0.4665	10.63
98a	-7.2602	107a	-0.1881	11.52
98a	-7.2602	108a	0.0018	5.76
98a	-7.2602	109a	0.1209	2.12
98a	-7.2602	110a	0.2358	2.28
98a	-7.2602	111a	0.4102	1.43

Warning: Σc²_i < 50 %

57 singlet∆E (eV): 6.48Osc. strength : 1.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4899	105a	-1.7041	1.29
96a	-7.5053	106a	-0.4665	1.67
96a	-7.5053	107a	-0.1881	1.49
97a	-7.2873	107a	-0.1881	31.05
97a	-7.2873	108a	0.0018	5.46
98a	-7.2602	106a	-0.4665	2.33
98a	-7.2602	107a	-0.1881	5.19
98a	-7.2602	108a	0.0018	9.22
99a	-7.2407	107a	-0.1881	3.72
99a	-7.2407	108a	0.0018	8.66

58 singlet∆E (eV): 6.49Osc. strength : 1.99E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.6337	101a	-2.4667	1.13
90a	-9.5766	104a	-1.7804	3.35
91a	-9.4899	102a	-2.2188	6.69
91a	-9.4899	103a	-2.0496	2.53
91a	-9.4899	104a	-1.7804	2.51
91a	-9.4899	105a	-1.7041	11.12
92a	-8.9839	102a	-2.2188	1.85
92a	-8.9839	104a	-1.7804	3.33
93a	-8.8358	102a	-2.2188	1
93a	-8.8358	105a	-1.7041	47.46

59 singlet∆E (eV): 6.50Osc. strength : 8.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	102a	-2.2188	19.11
90a	-9.5766	105a	-1.7041	6.24
91a	-9.4899	102a	-2.2188	8.86
91a	-9.4899	104a	-1.7804	20.05
91a	-9.4899	105a	-1.7041	18.19
92a	-8.9839	104a	-1.7804	2.52
92a	-8.9839	105a	-1.7041	4.87
93a	-8.8358	105a	-1.7041	3.99
97a	-7.2873	107a	-0.1881	2.21
98a	-7.2602	106a	-0.4665	1.19

60 singlet∆E (eV): 6.51Osc. strength : 2.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8358	105a	-1.7041	1.46
96a	-7.5053	106a	-0.4665	34.34
96a	-7.5053	107a	-0.1881	1.73
96a	-7.5053	109a	0.1209	2.53
96a	-7.5053	110a	0.2358	1.63
97a	-7.2873	107a	-0.1881	3.18
98a	-7.2602	107a	-0.1881	6.85
99a	-7.2407	107a	-0.1881	2.02
100a	-7.1685	108a	0.0018	24.93
100a	-7.1685	109a	0.1209	4.17

61 singlet∆E (eV): 6.57Osc. strength : 2.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	102a	-2.2188	4.61
90a	-9.5766	104a	-1.7804	17.42
90a	-9.5766	105a	-1.7041	2.25
91a	-9.4899	102a	-2.2188	1.45
91a	-9.4899	104a	-1.7804	2.23
91a	-9.4899	105a	-1.7041	2.98
92a	-8.9839	104a	-1.7804	17.03
97a	-7.2873	107a	-0.1881	8.76
97a	-7.2873	108a	0.0018	2.84
98a	-7.2602	107a	-0.1881	14.29

62 singlet∆E (eV): 6.59Osc. strength : 5.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	104a	-1.7804	8.39
91a	-9.4899	102a	-2.2188	1.15
91a	-9.4899	105a	-1.7041	3.74
92a	-8.9839	104a	-1.7804	23.54
92a	-8.9839	105a	-1.7041	6.96
93a	-8.8358	105a	-1.7041	2.15
96a	-7.5053	106a	-0.4665	1.18
97a	-7.2873	107a	-0.1881	8.6
97a	-7.2873	108a	0.0018	1.28
98a	-7.2602	107a	-0.1881	5.05

63 singlet∆E (eV): 6.60Osc. strength : 2.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	104a	-1.7804	1.51
92a	-8.9839	104a	-1.7804	1.82
92a	-8.9839	105a	-1.7041	1.8
93a	-8.8358	105a	-1.7041	2.27
98a	-7.2602	107a	-0.1881	13.98
98a	-7.2602	108a	0.0018	13.36
98a	-7.2602	109a	0.1209	3.73
98a	-7.2602	111a	0.4102	1.47
98a	-7.2602	113a	0.5589	1.05
99a	-7.2407	107a	-0.1881	12.35

64 singlet∆E (eV): 6.62Osc. strength : 2.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	106a	-0.4665	3.35
96a	-7.5053	107a	-0.1881	4.77
97a	-7.2873	107a	-0.1881	1.29
97a	-7.2873	108a	0.0018	33.65
97a	-7.2873	109a	0.1209	5.85
97a	-7.2873	110a	0.2358	1.22
99a	-7.2407	108a	0.0018	1.13
100a	-7.1685	108a	0.0018	19.33
100a	-7.1685	109a	0.1209	12.91
100a	-7.1685	111a	0.4102	2.23

65 singlet∆E (eV): 6.63Osc. strength : 1.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	102a	-2.2188	1.03
90a	-9.5766	103a	-2.0496	1.31
90a	-9.5766	104a	-1.7804	3.81
90a	-9.5766	105a	-1.7041	1.36
91a	-9.4899	103a	-2.0496	3.93
91a	-9.4899	104a	-1.7804	2.87
92a	-8.9839	105a	-1.7041	68.82
93a	-8.8358	105a	-1.7041	1.86
99a	-7.2407	107a	-0.1881	1.08
99a	-7.2407	108a	0.0018	2.85

66 singlet∆E (eV): 6.65Osc. strength : 4.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.9839	105a	-1.7041	1.52
96a	-7.5053	106a	-0.4665	1.67
96a	-7.5053	107a	-0.1881	19.84
96a	-7.5053	109a	0.1209	1.49
97a	-7.2873	107a	-0.1881	1.12
97a	-7.2873	108a	0.0018	5.04
97a	-7.2873	109a	0.1209	11.98
98a	-7.2602	108a	0.0018	2.29
98a	-7.2602	109a	0.1209	4.39
98a	-7.2602	112a	0.4487	1.21

67 singlet∆E (eV): 6.69Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	106a	-0.4665	47.06
95a	-7.8231	107a	-0.1881	9.49
95a	-7.8231	109a	0.1209	9.53
95a	-7.8231	112a	0.4487	2.71
96a	-7.5053	107a	-0.1881	10.39
96a	-7.5053	108a	0.0018	2.03
100a	-7.1685	110a	0.2358	6.83

68 singlet∆E (eV): 6.69Osc. strength : 3.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	106a	-0.4665	14.61
95a	-7.8231	107a	-0.1881	2.04
95a	-7.8231	109a	0.1209	2.79
96a	-7.5053	107a	-0.1881	22.38
96a	-7.5053	108a	0.0018	1.96
96a	-7.5053	116a	0.7640	1.09
100a	-7.1685	106a	-0.4665	1.05
100a	-7.1685	110a	0.2358	31.66
100a	-7.1685	111a	0.4102	2.93
100a	-7.1685	115a	0.7450	1.49

69 singlet∆E (eV): 6.70Osc. strength : 2.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	103a	-2.0496	2.55
95a	-7.8231	106a	-0.4665	3.13
96a	-7.5053	107a	-0.1881	6.8
96a	-7.5053	108a	0.0018	5.23
96a	-7.5053	109a	0.1209	6.33
97a	-7.2873	108a	0.0018	2.34
97a	-7.2873	109a	0.1209	11.44
97a	-7.2873	110a	0.2358	1.16
98a	-7.2602	109a	0.1209	6.6
98a	-7.2602	110a	0.2358	1.7

Warning: Σc²_i < 50 %

70 singlet∆E (eV): 6.71Osc. strength : 8.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2873	109a	0.1209	1.43
98a	-7.2602	108a	0.0018	1.15
98a	-7.2602	110a	0.2358	2.11
98a	-7.2602	111a	0.4102	1.18
98a	-7.2602	115a	0.7450	6.52
98a	-7.2602	116a	0.7640	9.05
99a	-7.2407	110a	0.2358	12.42
99a	-7.2407	111a	0.4102	4.79
99a	-7.2407	114a	0.6205	1.74
99a	-7.2407	115a	0.7450	16.36

71 singlet∆E (eV): 6.73Osc. strength : 1.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2873	107a	-0.1881	1.2
97a	-7.2873	109a	0.1209	1.76
97a	-7.2873	113a	0.5589	2.47
97a	-7.2873	114a	0.6205	2.02
97a	-7.2873	115a	0.7450	11.96
97a	-7.2873	116a	0.7640	5.48
98a	-7.2602	107a	-0.1881	1.72
98a	-7.2602	109a	0.1209	1.45
98a	-7.2602	111a	0.4102	1.04
98a	-7.2602	113a	0.5589	4.12

Warning: Σc²_i < 50 %

72 singlet∆E (eV): 6.75Osc. strength : 3.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	103a	-2.0496	43.3
91a	-9.4899	103a	-2.0496	30.94
92a	-8.9839	104a	-1.7804	1.71
92a	-8.9839	105a	-1.7041	3.18
94a	-8.7104	104a	-1.7804	1.03
97a	-7.2873	110a	0.2358	3.32
98a	-7.2602	110a	0.2358	2.49
99a	-7.2407	110a	0.2358	1.13

73 singlet∆E (eV): 6.78Osc. strength : 2.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	103a	-2.0496	1.61
95a	-7.8231	106a	-0.4665	1.16
95a	-7.8231	107a	-0.1881	21.89
95a	-7.8231	108a	0.0018	24.84
95a	-7.8231	110a	0.2358	24.67
96a	-7.5053	107a	-0.1881	1.44
96a	-7.5053	108a	0.0018	1.17
96a	-7.5053	110a	0.2358	2.39
97a	-7.2873	110a	0.2358	4.67
100a	-7.1685	109a	0.1209	1.09

74 singlet∆E (eV): 6.79Osc. strength : 4.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4899	103a	-2.0496	1.54
95a	-7.8231	107a	-0.1881	1.85
95a	-7.8231	108a	0.0018	2.67
95a	-7.8231	110a	0.2358	2.36
96a	-7.5053	107a	-0.1881	2.12
96a	-7.5053	108a	0.0018	5.03
96a	-7.5053	109a	0.1209	5.61
96a	-7.5053	112a	0.4487	2.19
96a	-7.5053	115a	0.7450	2.02
96a	-7.5053	116a	0.7640	1.44

Warning: Σc²_i < 50 %

75 singlet∆E (eV): 6.80Osc. strength : 9.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2602	108a	0.0018	11.57
98a	-7.2602	109a	0.1209	8.4
98a	-7.2602	110a	0.2358	1.38
99a	-7.2407	107a	-0.1881	2.05
99a	-7.2407	108a	0.0018	31.95
99a	-7.2407	109a	0.1209	28.41
99a	-7.2407	110a	0.2358	1.25
99a	-7.2407	111a	0.4102	1.25
99a	-7.2407	113a	0.5589	3.04
99a	-7.2407	117a	0.8282	1.51

76 singlet∆E (eV): 6.82Osc. strength : 2.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	103a	-2.0496	10.71
91a	-9.4899	103a	-2.0496	34.49
96a	-7.5053	108a	0.0018	6.12
96a	-7.5053	110a	0.2358	1.05
97a	-7.2873	109a	0.1209	5.63
97a	-7.2873	110a	0.2358	7.89
98a	-7.2602	108a	0.0018	3.31
98a	-7.2602	110a	0.2358	2.14
99a	-7.2407	110a	0.2358	2.87
100a	-7.1685	109a	0.1209	2.37

77 singlet∆E (eV): 6.84Osc. strength : 6.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	103a	-2.0496	16.05
91a	-9.4899	103a	-2.0496	16.35
96a	-7.5053	108a	0.0018	2.56
96a	-7.5053	109a	0.1209	1.27
96a	-7.5053	110a	0.2358	5.9
96a	-7.5053	116a	0.7640	3.95
97a	-7.2873	109a	0.1209	6.56
97a	-7.2873	110a	0.2358	1.75
97a	-7.2873	115a	0.7450	1.94
97a	-7.2873	116a	0.7640	1.17

78 singlet∆E (eV): 6.84Osc. strength : 1.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	108a	0.0018	3.96
96a	-7.5053	110a	0.2358	1.17
97a	-7.2873	108a	0.0018	5.33
97a	-7.2873	109a	0.1209	9.46
97a	-7.2873	112a	0.4487	1.76
97a	-7.2873	113a	0.5589	1.71
97a	-7.2873	115a	0.7450	1.93
97a	-7.2873	116a	0.7640	1.37
98a	-7.2602	109a	0.1209	31.34
98a	-7.2602	111a	0.4102	1.07

79 singlet∆E (eV): 6.88Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	103a	-2.0496	1.47
96a	-7.5053	108a	0.0018	2.96
96a	-7.5053	109a	0.1209	2.31
97a	-7.2873	110a	0.2358	2.08
98a	-7.2602	110a	0.2358	1.69
98a	-7.2602	111a	0.4102	1.75
98a	-7.2602	114a	0.6205	1.65
98a	-7.2602	115a	0.7450	1.27
98a	-7.2602	116a	0.7640	1.29
99a	-7.2407	108a	0.0018	1.95

Warning: Σc²_i < 50 %

80 singlet∆E (eV): 6.90Osc. strength : 1.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	103a	-2.0496	2.5
96a	-7.5053	108a	0.0018	20.99
96a	-7.5053	109a	0.1209	1.8
96a	-7.5053	113a	0.5589	1.06
96a	-7.5053	115a	0.7450	4.98
96a	-7.5053	116a	0.7640	1.27
97a	-7.2873	110a	0.2358	9.17
97a	-7.2873	112a	0.4487	1.03
97a	-7.2873	115a	0.7450	1.06
98a	-7.2602	109a	0.1209	1.39

Warning: Σc²_i < 50 %

81 singlet∆E (eV): 6.91Osc. strength : 7.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	103a	-2.0496	6.82
96a	-7.5053	108a	0.0018	4.37
96a	-7.5053	109a	0.1209	3.18
96a	-7.5053	116a	0.7640	1.85
97a	-7.2873	110a	0.2358	7.63
97a	-7.2873	112a	0.4487	1.05
98a	-7.2602	108a	0.0018	2.02
98a	-7.2602	110a	0.2358	36.97
99a	-7.2407	111a	0.4102	1.68
99a	-7.2407	115a	0.7450	1.39

82 singlet∆E (eV): 6.91Osc. strength : 8.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	108a	0.0018	1.98
96a	-7.5053	109a	0.1209	13.52
96a	-7.5053	115a	0.7450	4.37
97a	-7.2873	109a	0.1209	3.81
97a	-7.2873	110a	0.2358	4.16
97a	-7.2873	111a	0.4102	2.99
97a	-7.2873	112a	0.4487	2.03
97a	-7.2873	115a	0.7450	4.78
97a	-7.2873	116a	0.7640	1.31
97a	-7.2873	117a	0.8282	1.52

Warning: Σc²_i < 50 %

83 singlet∆E (eV): 6.93Osc. strength : 4.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	109a	0.1209	4.06
96a	-7.5053	116a	0.7640	3.59
97a	-7.2873	108a	0.0018	6.46
97a	-7.2873	110a	0.2358	28.03
97a	-7.2873	111a	0.4102	2.93
97a	-7.2873	115a	0.7450	1.48
98a	-7.2602	108a	0.0018	1.39
98a	-7.2602	110a	0.2358	16.76
98a	-7.2602	115a	0.7450	1.24
99a	-7.2407	110a	0.2358	2.32

84 singlet∆E (eV): 6.96Osc. strength : 7.46E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	108a	0.0018	2.41
96a	-7.5053	109a	0.1209	5.5
96a	-7.5053	111a	0.4102	1.17
96a	-7.5053	112a	0.4487	1.36
96a	-7.5053	115a	0.7450	1.09
97a	-7.2873	111a	0.4102	6.85
97a	-7.2873	112a	0.4487	2.43
97a	-7.2873	115a	0.7450	2.11
97a	-7.2873	116a	0.7640	2.32
99a	-7.2407	110a	0.2358	1.41

Warning: Σc²_i < 50 %

85 singlet∆E (eV): 7.01Osc. strength : 3.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	103a	-2.0496	1.7
96a	-7.5053	107a	-0.1881	1.24
96a	-7.5053	108a	0.0018	8.56
96a	-7.5053	109a	0.1209	2.85
96a	-7.5053	110a	0.2358	10.08
97a	-7.2873	110a	0.2358	5.27
97a	-7.2873	113a	0.5589	1.06
100a	-7.1685	110a	0.2358	3.51
100a	-7.1685	111a	0.4102	7.96
100a	-7.1685	112a	0.4487	18.06

86 singlet∆E (eV): 7.02Osc. strength : 4.88E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	104a	-1.7804	15.35
90a	-9.5766	105a	-1.7041	2.91
91a	-9.4899	104a	-1.7804	48.08
91a	-9.4899	105a	-1.7041	28.9

87 singlet∆E (eV): 7.03Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4899	104a	-1.7804	1.54
96a	-7.5053	107a	-0.1881	2.22
96a	-7.5053	110a	0.2358	1.33
97a	-7.2873	109a	0.1209	3.53
98a	-7.2602	107a	-0.1881	1.08
98a	-7.2602	109a	0.1209	6.82
98a	-7.2602	111a	0.4102	3.51
98a	-7.2602	112a	0.4487	26.98
98a	-7.2602	113a	0.5589	3.64
98a	-7.2602	114a	0.6205	1.42

88 singlet∆E (eV): 7.05Osc. strength : 1.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	106a	-0.4665	3.76
95a	-7.8231	109a	0.1209	1.49
95a	-7.8231	112a	0.4487	1.03
96a	-7.5053	107a	-0.1881	1.87
97a	-7.2873	109a	0.1209	5.36
97a	-7.2873	111a	0.4102	3.51
97a	-7.2873	112a	0.4487	44.49
97a	-7.2873	115a	0.7450	1.2
97a	-7.2873	116a	0.7640	2.91
98a	-7.2602	113a	0.5589	1.39

89 singlet∆E (eV): 7.05Osc. strength : 2.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	106a	-0.4665	4.59
95a	-7.8231	107a	-0.1881	2.1
95a	-7.8231	109a	0.1209	1.32
95a	-7.8231	112a	0.4487	1.95
96a	-7.5053	108a	0.0018	4.78
96a	-7.5053	109a	0.1209	5.66
96a	-7.5053	110a	0.2358	10.32
96a	-7.5053	111a	0.4102	3.66
96a	-7.5053	116a	0.7640	1.2
97a	-7.2873	111a	0.4102	13.95

Warning: Σc²_i < 50 %

90 singlet∆E (eV): 7.08Osc. strength : 5.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	106a	-0.4665	19.63
95a	-7.8231	107a	-0.1881	10.27
95a	-7.8231	108a	0.0018	6.18
95a	-7.8231	109a	0.1209	13.23
95a	-7.8231	110a	0.2358	4.38
95a	-7.8231	111a	0.4102	3.75
95a	-7.8231	112a	0.4487	10.21
95a	-7.8231	114a	0.6205	2.61
95a	-7.8231	119a	1.0174	1.52
96a	-7.5053	108a	0.0018	1.75

91 singlet∆E (eV): 7.10Osc. strength : 5.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	108a	0.0018	1.03
96a	-7.5053	110a	0.2358	4.73
96a	-7.5053	111a	0.4102	1.05
96a	-7.5053	112a	0.4487	2.39
97a	-7.2873	110a	0.2358	1.59
97a	-7.2873	111a	0.4102	1.18
97a	-7.2873	112a	0.4487	1.6
97a	-7.2873	113a	0.5589	8.63
97a	-7.2873	114a	0.6205	1.5
98a	-7.2602	109a	0.1209	1.29

Warning: Σc²_i < 50 %

92 singlet∆E (eV): 7.10Osc. strength : 1.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2873	111a	0.4102	2.34
97a	-7.2873	112a	0.4487	1.31
97a	-7.2873	113a	0.5589	2.83
98a	-7.2602	108a	0.0018	1.82
98a	-7.2602	110a	0.2358	1.6
98a	-7.2602	111a	0.4102	14.99
98a	-7.2602	112a	0.4487	5.72
99a	-7.2407	108a	0.0018	3.97
99a	-7.2407	110a	0.2358	3.29
99a	-7.2407	111a	0.4102	20.29

93 singlet∆E (eV): 7.12Osc. strength : 1.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.5766	104a	-1.7804	10.79
90a	-9.5766	105a	-1.7041	76.21
91a	-9.4899	104a	-1.7804	3.35
91a	-9.4899	105a	-1.7041	7.14

94 singlet∆E (eV): 7.13Osc. strength : 5.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	108a	0.0018	1.43
96a	-7.5053	109a	0.1209	4.5
96a	-7.5053	110a	0.2358	2.32
96a	-7.5053	112a	0.4487	3.81
97a	-7.2873	109a	0.1209	1.03
97a	-7.2873	111a	0.4102	1.59
97a	-7.2873	113a	0.5589	6.62
97a	-7.2873	115a	0.7450	1.25
98a	-7.2602	110a	0.2358	2.32
98a	-7.2602	112a	0.4487	3.55

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 7.14Osc. strength : 2.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	108a	0.0018	1.26
96a	-7.5053	109a	0.1209	3.98
96a	-7.5053	112a	0.4487	1.84
97a	-7.2873	111a	0.4102	7.13
98a	-7.2602	110a	0.2358	1.77
98a	-7.2602	111a	0.4102	5.63
98a	-7.2602	112a	0.4487	6.65
98a	-7.2602	114a	0.6205	3.05
99a	-7.2407	109a	0.1209	1.93
99a	-7.2407	110a	0.2358	7.06

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 7.17Osc. strength : 9.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	108a	0.0018	1.57
96a	-7.5053	109a	0.1209	10.57
96a	-7.5053	110a	0.2358	27.17
96a	-7.5053	117a	0.8282	1.47
97a	-7.2873	111a	0.4102	7.65
97a	-7.2873	113a	0.5589	1.14
97a	-7.2873	114a	0.6205	1.47
100a	-7.1685	111a	0.4102	7.49
100a	-7.1685	113a	0.5589	9.59
100a	-7.1685	114a	0.6205	8.14

97 singlet∆E (eV): 7.18Osc. strength : 2.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	109a	0.1209	3.43
96a	-7.5053	110a	0.2358	1.25
97a	-7.2873	111a	0.4102	11.75
97a	-7.2873	113a	0.5589	2.1
97a	-7.2873	114a	0.6205	2.31
98a	-7.2602	109a	0.1209	2.39
98a	-7.2602	111a	0.4102	23.91
98a	-7.2602	113a	0.5589	3.51
98a	-7.2602	114a	0.6205	12.6
98a	-7.2602	116a	0.7640	2.14

98 singlet∆E (eV): 7.20Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	107a	-0.1881	35.28
95a	-7.8231	108a	0.0018	9.52
95a	-7.8231	109a	0.1209	25.75
95a	-7.8231	110a	0.2358	3.01
95a	-7.8231	111a	0.4102	6.4
95a	-7.8231	113a	0.5589	4.93
95a	-7.8231	114a	0.6205	1.52
95a	-7.8231	117a	0.8282	1.72
95a	-7.8231	118a	0.8722	1.94
97a	-7.2873	113a	0.5589	1.08

99 singlet∆E (eV): 7.23Osc. strength : 8.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	110a	0.2358	2.69
96a	-7.5053	111a	0.4102	2.98
96a	-7.5053	113a	0.5589	4.51
97a	-7.2873	111a	0.4102	4.86
97a	-7.2873	112a	0.4487	3.05
97a	-7.2873	114a	0.6205	8.86
97a	-7.2873	116a	0.7640	1.47
97a	-7.2873	118a	0.8722	1.13
98a	-7.2602	113a	0.5589	1.77
98a	-7.2602	114a	0.6205	3.73

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 7.23Osc. strength : 1.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	111a	0.4102	3.74
96a	-7.5053	113a	0.5589	2.01
97a	-7.2873	111a	0.4102	2.23
97a	-7.2873	112a	0.4487	1.09
97a	-7.2873	114a	0.6205	8.32
97a	-7.2873	118a	0.8722	1.55
98a	-7.2602	109a	0.1209	2.88
98a	-7.2602	110a	0.2358	1.96
98a	-7.2602	111a	0.4102	1.53
98a	-7.2602	112a	0.4487	1.02

Warning: Σc²_i < 50 %

101 singlet∆E (eV): 7.24Osc. strength : 6.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	109a	0.1209	2.29
96a	-7.5053	110a	0.2358	12.41
96a	-7.5053	112a	0.4487	4.39
96a	-7.5053	114a	0.6205	2.15
97a	-7.2873	113a	0.5589	14.87
97a	-7.2873	115a	0.7450	1.2
98a	-7.2602	112a	0.4487	2.68
98a	-7.2602	113a	0.5589	16.98
98a	-7.2602	115a	0.7450	1.52
99a	-7.2407	112a	0.4487	3.2

102 singlet∆E (eV): 7.26Osc. strength : 7.63E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	112a	0.4487	1.41
96a	-7.5053	113a	0.5589	1.28
97a	-7.2873	109a	0.1209	1.24
97a	-7.2873	110a	0.2358	2.82
97a	-7.2873	111a	0.4102	4.26
97a	-7.2873	112a	0.4487	3.71
97a	-7.2873	113a	0.5589	4.76
97a	-7.2873	114a	0.6205	7.64
97a	-7.2873	117a	0.8282	1.84
97a	-7.2873	118a	0.8722	6.74

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 7.29Osc. strength : 1.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	111a	0.4102	11.86
96a	-7.5053	112a	0.4487	7.93
96a	-7.5053	113a	0.5589	1.58
97a	-7.2873	110a	0.2358	1.17
97a	-7.2873	111a	0.4102	2.15
97a	-7.2873	114a	0.6205	3.76
97a	-7.2873	116a	0.7640	1.09
97a	-7.2873	117a	0.8282	3.91
98a	-7.2602	112a	0.4487	4.72
98a	-7.2602	114a	0.6205	9.4

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 7.31Osc. strength : 2.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	111a	0.4102	14.1
96a	-7.5053	112a	0.4487	2.22
96a	-7.5053	113a	0.5589	1.13
97a	-7.2873	113a	0.5589	2.15
97a	-7.2873	114a	0.6205	3.45
97a	-7.2873	117a	0.8282	3.95
98a	-7.2602	110a	0.2358	1.45
98a	-7.2602	111a	0.4102	2.6
98a	-7.2602	112a	0.4487	3.39
98a	-7.2602	114a	0.6205	2.95

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 7.32Osc. strength : 7.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	112a	0.4487	9.4
96a	-7.5053	113a	0.5589	2.38
96a	-7.5053	114a	0.6205	2.85
97a	-7.2873	111a	0.4102	4.37
97a	-7.2873	113a	0.5589	4.98
97a	-7.2873	114a	0.6205	20.92
97a	-7.2873	116a	0.7640	1.74
97a	-7.2873	118a	0.8722	2.23
97a	-7.2873	119a	1.0174	1.63
98a	-7.2602	112a	0.4487	2.88

106 singlet∆E (eV): 7.35Osc. strength : 1.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	110a	0.2358	1.24
96a	-7.5053	112a	0.4487	1.68
96a	-7.5053	113a	0.5589	1.86
96a	-7.5053	114a	0.6205	2.64
97a	-7.2873	109a	0.1209	1.07
97a	-7.2873	111a	0.4102	2.44
97a	-7.2873	113a	0.5589	2.67
97a	-7.2873	114a	0.6205	1.88
97a	-7.2873	117a	0.8282	7.64
97a	-7.2873	118a	0.8722	3.77

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 7.36Osc. strength : 9.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	109a	0.1209	1.91
96a	-7.5053	111a	0.4102	26.73
96a	-7.5053	112a	0.4487	12.48
96a	-7.5053	114a	0.6205	6.03
96a	-7.5053	116a	0.7640	2.3
97a	-7.2873	114a	0.6205	2.26
97a	-7.2873	117a	0.8282	1.77
97a	-7.2873	119a	1.0174	1.95
100a	-7.1685	112a	0.4487	3.22
100a	-7.1685	113a	0.5589	1.57

108 singlet∆E (eV): 7.36Osc. strength : 2.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	107a	-0.1881	3.23
95a	-7.8231	108a	0.0018	16.29
95a	-7.8231	109a	0.1209	1.71
95a	-7.8231	110a	0.2358	27.16
95a	-7.8231	111a	0.4102	4.74
95a	-7.8231	112a	0.4487	7.81
95a	-7.8231	113a	0.5589	7.06
95a	-7.8231	114a	0.6205	1.42
95a	-7.8231	116a	0.7640	1.38
95a	-7.8231	118a	0.8722	1.28

109 singlet∆E (eV): 7.38Osc. strength : 6.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8358	106a	-0.4665	1.15
94a	-8.7104	106a	-0.4665	2.02
95a	-7.8231	108a	0.0018	2.47
95a	-7.8231	110a	0.2358	4.66
95a	-7.8231	112a	0.4487	1.49
95a	-7.8231	113a	0.5589	1.05
96a	-7.5053	110a	0.2358	2.46
96a	-7.5053	112a	0.4487	8.66
96a	-7.5053	113a	0.5589	2.27
96a	-7.5053	114a	0.6205	3

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 7.40Osc. strength : 8.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.7104	106a	-0.4665	31.55
96a	-7.5053	112a	0.4487	1.67
97a	-7.2873	112a	0.4487	1.62
97a	-7.2873	113a	0.5589	8.4
97a	-7.2873	114a	0.6205	5.54
97a	-7.2873	118a	0.8722	2.4
98a	-7.2602	111a	0.4102	1.19
98a	-7.2602	113a	0.5589	10.33
98a	-7.2602	114a	0.6205	5.6
98a	-7.2602	115a	0.7450	1.31

111 singlet∆E (eV): 7.41Osc. strength : 1.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.7104	106a	-0.4665	47.38
97a	-7.2873	111a	0.4102	1.35
97a	-7.2873	113a	0.5589	7.41
97a	-7.2873	114a	0.6205	4.52
97a	-7.2873	115a	0.7450	1.33
98a	-7.2602	112a	0.4487	1.07
98a	-7.2602	113a	0.5589	8.75
98a	-7.2602	114a	0.6205	3.29
99a	-7.2407	113a	0.5589	1.86
100a	-7.1685	113a	0.5589	1.02

112 singlet∆E (eV): 7.42Osc. strength : 2.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8358	106a	-0.4665	1.94
94a	-8.7104	106a	-0.4665	4.1
96a	-7.5053	112a	0.4487	2.43
96a	-7.5053	114a	0.6205	9.03
96a	-7.5053	116a	0.7640	1.29
96a	-7.5053	117a	0.8282	4.04
97a	-7.2873	118a	0.8722	14.89
97a	-7.2873	119a	1.0174	1.3
97a	-7.2873	120a	1.0685	2.96
98a	-7.2602	113a	0.5589	4.96

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 7.43Osc. strength : 2.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	102a	-2.2188	1.4
89a	-10.6337	101a	-2.4667	24.44
96a	-7.5053	111a	0.4102	3.18
96a	-7.5053	112a	0.4487	3.74
96a	-7.5053	113a	0.5589	9.78
96a	-7.5053	114a	0.6205	2.74
96a	-7.5053	115a	0.7450	1.43
96a	-7.5053	118a	0.8722	1.97
97a	-7.2873	113a	0.5589	1.37
97a	-7.2873	117a	0.8282	11.7

114 singlet∆E (eV): 7.44Osc. strength : 3.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	102a	-2.2188	1.59
89a	-10.6337	101a	-2.4667	23.53
98a	-7.2602	112a	0.4487	1.39
98a	-7.2602	113a	0.5589	1.7
98a	-7.2602	114a	0.6205	1.45
98a	-7.2602	117a	0.8282	7.42
99a	-7.2407	109a	0.1209	1.22
99a	-7.2407	111a	0.4102	1.71
99a	-7.2407	112a	0.4487	3.73
99a	-7.2407	113a	0.5589	4.89

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 7.45Osc. strength : 6.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	102a	-2.2188	2.01
89a	-10.6337	101a	-2.4667	28.25
96a	-7.5053	111a	0.4102	2.31
96a	-7.5053	112a	0.4487	1.02
96a	-7.5053	113a	0.5589	3.91
96a	-7.5053	114a	0.6205	2.32
96a	-7.5053	118a	0.8722	1.71
97a	-7.2873	117a	0.8282	9.98
97a	-7.2873	118a	0.8722	3.7
98a	-7.2602	112a	0.4487	1.05

116 singlet∆E (eV): 7.49Osc. strength : 6.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	101a	-2.4667	2.83
89a	-10.6337	101a	-2.4667	2.63
93a	-8.8358	106a	-0.4665	10.22
96a	-7.5053	112a	0.4487	1.7
96a	-7.5053	114a	0.6205	3.67
96a	-7.5053	119a	1.0174	1.45
97a	-7.2873	112a	0.4487	1.26
97a	-7.2873	115a	0.7450	1.44
97a	-7.2873	117a	0.8282	2.54
97a	-7.2873	118a	0.8722	4.68

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 7.49Osc. strength : 5.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8358	106a	-0.4665	5.23
95a	-7.8231	108a	0.0018	1.8
95a	-7.8231	110a	0.2358	1.07
96a	-7.5053	109a	0.1209	1.22
96a	-7.5053	112a	0.4487	4.12
96a	-7.5053	113a	0.5589	18.06
96a	-7.5053	119a	1.0174	2.06
97a	-7.2873	113a	0.5589	1.78
97a	-7.2873	114a	0.6205	2.15
97a	-7.2873	117a	0.8282	2.25

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 7.51Osc. strength : 1.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.6337	101a	-2.4667	1.69
93a	-8.8358	106a	-0.4665	4.82
96a	-7.5053	117a	0.8282	2.08
97a	-7.2873	115a	0.7450	16.92
97a	-7.2873	116a	0.7640	2.44
97a	-7.2873	117a	0.8282	1.79
97a	-7.2873	118a	0.8722	1.58
100a	-7.1685	113a	0.5589	3.24
100a	-7.1685	115a	0.7450	30.87
100a	-7.1685	116a	0.7640	13.81

119 singlet∆E (eV): 7.51Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	101a	-2.4667	1.01
92a	-8.9839	106a	-0.4665	1.24
93a	-8.8358	106a	-0.4665	7.33
95a	-7.8231	108a	0.0018	7.53
95a	-7.8231	109a	0.1209	19.37
95a	-7.8231	110a	0.2358	6.26
95a	-7.8231	111a	0.4102	4.84
95a	-7.8231	112a	0.4487	15.26
95a	-7.8231	118a	0.8722	2.08
95a	-7.8231	119a	1.0174	5.25

120 singlet∆E (eV): 7.52Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.9839	106a	-0.4665	2.86
93a	-8.8358	106a	-0.4665	34.09
94a	-8.7104	106a	-0.4665	1.39
94a	-8.7104	108a	0.0018	1.31
95a	-7.8231	108a	0.0018	4.21
95a	-7.8231	109a	0.1209	6.09
95a	-7.8231	110a	0.2358	2.8
95a	-7.8231	111a	0.4102	1.25
95a	-7.8231	112a	0.4487	6.23
95a	-7.8231	119a	1.0174	2.04

121 singlet∆E (eV): 7.54Osc. strength : 7.30E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	101a	-2.4667	4.17
89a	-10.6337	102a	-2.2188	1.91
93a	-8.8358	106a	-0.4665	9.03
96a	-7.5053	111a	0.4102	2.8
96a	-7.5053	113a	0.5589	2.96
96a	-7.5053	114a	0.6205	1.48
96a	-7.5053	116a	0.7640	1.93
97a	-7.2873	114a	0.6205	1.8
97a	-7.2873	115a	0.7450	1.05
97a	-7.2873	116a	0.7640	6.25

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 7.55Osc. strength : 5.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	101a	-2.4667	48.74
89a	-10.6337	102a	-2.2188	30.34
93a	-8.8358	106a	-0.4665	1.62
96a	-7.5053	113a	0.5589	2.1
96a	-7.5053	114a	0.6205	2.86
96a	-7.5053	116a	0.7640	1.02
100a	-7.1685	119a	1.0174	2.27

123 singlet∆E (eV): 7.57Osc. strength : 1.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	113a	0.5589	4.04
96a	-7.5053	114a	0.6205	17.62
96a	-7.5053	117a	0.8282	4.33
97a	-7.2873	115a	0.7450	1.11
97a	-7.2873	116a	0.7640	3.41
97a	-7.2873	117a	0.8282	13.16
97a	-7.2873	118a	0.8722	5.47
97a	-7.2873	119a	1.0174	1.48
98a	-7.2602	117a	0.8282	4.19
98a	-7.2602	118a	0.8722	1.38

124 singlet∆E (eV): 7.59Osc. strength : 4.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2873	112a	0.4487	1.03
97a	-7.2873	115a	0.7450	5.72
97a	-7.2873	116a	0.7640	17.68
97a	-7.2873	117a	0.8282	1.81
97a	-7.2873	118a	0.8722	5.38
97a	-7.2873	119a	1.0174	1.06
97a	-7.2873	120a	1.0685	5.09
97a	-7.2873	121a	1.2619	1.08
97a	-7.2873	123a	1.3977	2.84
97a	-7.2873	125a	1.5610	1.43

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 7.60Osc. strength : 7.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	114a	0.6205	1.04
98a	-7.2602	113a	0.5589	1.81
98a	-7.2602	118a	0.8722	27.24
98a	-7.2602	121a	1.2619	2.56
99a	-7.2407	111a	0.4102	1.06
99a	-7.2407	113a	0.5589	5.42
99a	-7.2407	114a	0.6205	1.94
99a	-7.2407	117a	0.8282	1.06
99a	-7.2407	118a	0.8722	34.78
99a	-7.2407	120a	1.0685	3.32

126 singlet∆E (eV): 7.61Osc. strength : 3.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.6337	102a	-2.2188	3.29
95a	-7.8231	108a	0.0018	1.72
95a	-7.8231	109a	0.1209	2.25
95a	-7.8231	111a	0.4102	4.7
95a	-7.8231	112a	0.4487	2.28
95a	-7.8231	113a	0.5589	6.67
95a	-7.8231	117a	0.8282	1.3
96a	-7.5053	112a	0.4487	1.46
96a	-7.5053	114a	0.6205	9.63
96a	-7.5053	117a	0.8282	1.32

Warning: Σc²_i < 50 %

127 singlet∆E (eV): 7.62Osc. strength : 3.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.6337	102a	-2.2188	3.79
95a	-7.8231	107a	-0.1881	2.04
95a	-7.8231	108a	0.0018	3.18
95a	-7.8231	109a	0.1209	4.92
95a	-7.8231	111a	0.4102	14.02
95a	-7.8231	112a	0.4487	7.11
95a	-7.8231	113a	0.5589	18.26
95a	-7.8231	114a	0.6205	1.32
95a	-7.8231	115a	0.7450	1.39
95a	-7.8231	117a	0.8282	3.11

128 singlet∆E (eV): 7.63Osc. strength : 9.25E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	111a	0.4102	1.96
95a	-7.8231	113a	0.5589	2.33
98a	-7.2602	115a	0.7450	6.36
98a	-7.2602	116a	0.7640	11.03
98a	-7.2602	117a	0.8282	2.61
98a	-7.2602	120a	1.0685	1.64
99a	-7.2407	115a	0.7450	33.23
99a	-7.2407	116a	0.7640	10.73
99a	-7.2407	117a	0.8282	2.48
99a	-7.2407	120a	1.0685	3.94

129 singlet∆E (eV): 7.64Osc. strength : 8.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.6337	102a	-2.2188	3.45
92a	-8.9839	106a	-0.4665	3.01
94a	-8.7104	107a	-0.1881	1.47
96a	-7.5053	116a	0.7640	3.95
96a	-7.5053	117a	0.8282	1.35
97a	-7.2873	113a	0.5589	1.25
97a	-7.2873	116a	0.7640	4.59
97a	-7.2873	117a	0.8282	2.56
97a	-7.2873	119a	1.0174	6.62
97a	-7.2873	120a	1.0685	8.58

Warning: Σc²_i < 50 %

130 singlet∆E (eV): 7.65Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	101a	-2.4667	3.12
89a	-10.6337	102a	-2.2188	11.12
92a	-8.9839	106a	-0.4665	35.83
92a	-8.9839	109a	0.1209	1.39
93a	-8.8358	106a	-0.4665	4.39
93a	-8.8358	107a	-0.1881	1.1
93a	-8.8358	109a	0.1209	3.38
94a	-8.7104	107a	-0.1881	6.46
94a	-8.7104	109a	0.1209	1.26
97a	-7.2873	118a	0.8722	1.17

131 singlet∆E (eV): 7.65Osc. strength : 8.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	101a	-2.4667	4.18
89a	-10.6337	102a	-2.2188	8.31
92a	-8.9839	106a	-0.4665	13.39
93a	-8.8358	106a	-0.4665	2.3
93a	-8.8358	109a	0.1209	1.7
94a	-8.7104	107a	-0.1881	4.29
97a	-7.2873	113a	0.5589	1.24
97a	-7.2873	115a	0.7450	3.25
97a	-7.2873	116a	0.7640	3.08
97a	-7.2873	117a	0.8282	5.33

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 7.66Osc. strength : 3.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	101a	-2.4667	3.31
89a	-10.6337	102a	-2.2188	8.9
97a	-7.2873	114a	0.6205	1.87
97a	-7.2873	115a	0.7450	1.73
97a	-7.2873	116a	0.7640	2.64
97a	-7.2873	117a	0.8282	1.33
97a	-7.2873	119a	1.0174	2.45
98a	-7.2602	113a	0.5589	2.65
98a	-7.2602	114a	0.6205	1.39
98a	-7.2602	115a	0.7450	3

Warning: Σc²_i < 50 %

133 singlet∆E (eV): 7.66Osc. strength : 9.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.9839	106a	-0.4665	2.96
95a	-7.8231	113a	0.5589	1.26
96a	-7.5053	112a	0.4487	4.33
96a	-7.5053	117a	0.8282	2.91
96a	-7.5053	118a	0.8722	3.26
97a	-7.2873	112a	0.4487	1.67
97a	-7.2873	119a	1.0174	14.77
97a	-7.2873	120a	1.0685	8.85
98a	-7.2602	118a	0.8722	1.16
98a	-7.2602	119a	1.0174	1.23

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 7.67Osc. strength : 1.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	101a	-2.4667	13.55
88a	-10.7766	104a	-1.7804	2.03
89a	-10.6337	102a	-2.2188	14.87
89a	-10.6337	104a	-1.7804	1.11
96a	-7.5053	115a	0.7450	1.75
96a	-7.5053	116a	0.7640	3.81
96a	-7.5053	117a	0.8282	3.69
97a	-7.2873	114a	0.6205	2.09
97a	-7.2873	115a	0.7450	6.04
97a	-7.2873	116a	0.7640	3.83

135 singlet∆E (eV): 7.69Osc. strength : 1.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5053	117a	0.8282	2.6
96a	-7.5053	118a	0.8722	3.61
97a	-7.2873	114a	0.6205	1.89
97a	-7.2873	115a	0.7450	6.81
97a	-7.2873	116a	0.7640	6.76
97a	-7.2873	118a	0.8722	3.52
97a	-7.2873	119a	1.0174	7.46
97a	-7.2873	120a	1.0685	2.81
97a	-7.2873	121a	1.2619	1.04
97a	-7.2873	123a	1.3977	1.15

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 7.69Osc. strength : 4.25E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	101a	-2.4667	3.77
89a	-10.6337	102a	-2.2188	1.71
92a	-8.9839	106a	-0.4665	1.07
95a	-7.8231	111a	0.4102	5.04
96a	-7.5053	112a	0.4487	2.09
96a	-7.5053	113a	0.5589	8.86
96a	-7.5053	114a	0.6205	8.15
96a	-7.5053	116a	0.7640	1.17
96a	-7.5053	117a	0.8282	11.2
96a	-7.5053	118a	0.8722	5.39

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 7.71Osc. strength : 6.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	108a	0.0018	4.39
95a	-7.8231	110a	0.2358	2.45
95a	-7.8231	111a	0.4102	26.6
95a	-7.8231	112a	0.4487	7.31
95a	-7.8231	113a	0.5589	17.81
95a	-7.8231	114a	0.6205	4.73
95a	-7.8231	115a	0.7450	1.06
95a	-7.8231	116a	0.7640	2.75
95a	-7.8231	119a	1.0174	5.5
95a	-7.8231	121a	1.2619	3.41

138 singlet∆E (eV): 7.72Osc. strength : 5.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	102a	-2.2188	5.5
88a	-10.7766	105a	-1.7041	1.14
89a	-10.6337	104a	-1.7804	1.38
89a	-10.6337	105a	-1.7041	1.97
95a	-7.8231	111a	0.4102	1.49
96a	-7.5053	113a	0.5589	2.26
96a	-7.5053	114a	0.6205	2.84
96a	-7.5053	115a	0.7450	7.93
96a	-7.5053	116a	0.7640	1.39
96a	-7.5053	117a	0.8282	21.72

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 7.73Osc. strength : 5.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	102a	-2.2188	13.6
89a	-10.6337	104a	-1.7804	1.41
96a	-7.5053	114a	0.6205	2.75
96a	-7.5053	115a	0.7450	4.4
96a	-7.5053	116a	0.7640	11.72
96a	-7.5053	118a	0.8722	10.74
97a	-7.2873	115a	0.7450	3.69
97a	-7.2873	116a	0.7640	2.79
97a	-7.2873	119a	1.0174	2.75
97a	-7.2873	120a	1.0685	11.17

140 singlet∆E (eV): 7.75Osc. strength : 2.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	102a	-2.2188	13.57
89a	-10.6337	104a	-1.7804	1.27
92a	-8.9839	106a	-0.4665	2.24
96a	-7.5053	111a	0.4102	1.05
96a	-7.5053	115a	0.7450	18.88
96a	-7.5053	116a	0.7640	5.66
96a	-7.5053	117a	0.8282	6.46
96a	-7.5053	118a	0.8722	1.29
96a	-7.5053	120a	1.0685	1.35
97a	-7.2873	116a	0.7640	1.03

141 singlet∆E (eV): 7.76Osc. strength : 8.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	102a	-2.2188	2.62
96a	-7.5053	114a	0.6205	2.47
96a	-7.5053	115a	0.7450	1.17
96a	-7.5053	116a	0.7640	5.97
96a	-7.5053	117a	0.8282	2.76
96a	-7.5053	118a	0.8722	17.9
97a	-7.2873	117a	0.8282	1.07
97a	-7.2873	119a	1.0174	2.98
98a	-7.2602	115a	0.7450	3.62
98a	-7.2602	117a	0.8282	1.36

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 7.77Osc. strength : 6.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	102a	-2.2188	19.67
89a	-10.6337	103a	-2.0496	1.49
92a	-8.9839	106a	-0.4665	1.28
94a	-8.7104	107a	-0.1881	1.61
96a	-7.5053	116a	0.7640	15.75
96a	-7.5053	117a	0.8282	1.54
96a	-7.5053	118a	0.8722	7.29
96a	-7.5053	120a	1.0685	3.97
97a	-7.2873	115a	0.7450	1.28
97a	-7.2873	116a	0.7640	1.01

143 singlet∆E (eV): 7.77Osc. strength : 3.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	102a	-2.2188	12.76
88a	-10.7766	105a	-1.7041	1.24
89a	-10.6337	104a	-1.7804	2.18
94a	-8.7104	107a	-0.1881	2.24
96a	-7.5053	115a	0.7450	19.2
96a	-7.5053	118a	0.8722	6.38
96a	-7.5053	119a	1.0174	1.2
96a	-7.5053	120a	1.0685	1.57
97a	-7.2873	115a	0.7450	1.67
97a	-7.2873	120a	1.0685	7.85

144 singlet∆E (eV): 7.79Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-8.9839	106a	-0.4665	7.07
93a	-8.8358	110a	0.2358	1.1
94a	-8.7104	107a	-0.1881	58.8
94a	-8.7104	108a	0.0018	12.5
96a	-7.5053	118a	0.8722	2.94
96a	-7.5053	120a	1.0685	1.25

145 singlet∆E (eV): 7.79Osc. strength : 2.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2602	119a	1.0174	28.72
98a	-7.2602	120a	1.0685	3.91
99a	-7.2407	115a	0.7450	1.31
99a	-7.2407	119a	1.0174	48.06
99a	-7.2407	120a	1.0685	2.91
99a	-7.2407	121a	1.2619	2.14
99a	-7.2407	124a	1.4709	1.65

146 singlet∆E (eV): 7.81Osc. strength : 5.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	103a	-2.0496	2.19
89a	-10.6337	103a	-2.0496	2.06
96a	-7.5053	117a	0.8282	2.26
96a	-7.5053	119a	1.0174	2.63
97a	-7.2873	119a	1.0174	1.06
97a	-7.2873	120a	1.0685	1.98
97a	-7.2873	123a	1.3977	6.62
97a	-7.2873	124a	1.4709	1.81
100a	-7.1685	119a	1.0174	2.55
100a	-7.1685	120a	1.0685	1.14

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 7.82Osc. strength : 4.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.8895	103a	-2.0496	3.17
86a	-11.5206	101a	-2.4667	2.15
86a	-11.5206	102a	-2.2188	1.8
86a	-11.5206	103a	-2.0496	25.28
87a	-11.3810	103a	-2.0496	2.66
88a	-10.7766	102a	-2.2188	2.03
89a	-10.6337	103a	-2.0496	23.63
93a	-8.8358	107a	-0.1881	3.02
96a	-7.5053	115a	0.7450	1.32
96a	-7.5053	120a	1.0685	1.68

148 singlet∆E (eV): 7.82Osc. strength : 4.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.8895	103a	-2.0496	1.01
86a	-11.5206	103a	-2.0496	8.21
87a	-11.3810	103a	-2.0496	1.52
89a	-10.6337	103a	-2.0496	9.35
96a	-7.5053	115a	0.7450	5.51
96a	-7.5053	116a	0.7640	4.72
96a	-7.5053	119a	1.0174	2.31
96a	-7.5053	120a	1.0685	2.64
96a	-7.5053	121a	1.2619	1.14
97a	-7.2873	116a	0.7640	1.04

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 7.84Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	102a	-2.2188	2.34
93a	-8.8358	107a	-0.1881	1.38
96a	-7.5053	119a	1.0174	2.01
96a	-7.5053	120a	1.0685	1.32
97a	-7.2873	121a	1.2619	6.44
98a	-7.2602	118a	0.8722	1.22
98a	-7.2602	120a	1.0685	2.59
98a	-7.2602	121a	1.2619	9.79
98a	-7.2602	122a	1.3593	4.39
98a	-7.2602	125a	1.5610	1.14

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 7.85Osc. strength : 2.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	103a	-2.0496	1.4
89a	-10.6337	105a	-1.7041	1.07
93a	-8.8358	106a	-0.4665	1.1
93a	-8.8358	107a	-0.1881	13.4
94a	-8.7104	108a	0.0018	1.86
96a	-7.5053	116a	0.7640	1.18
96a	-7.5053	117a	0.8282	1.11
96a	-7.5053	118a	0.8722	3.29
96a	-7.5053	120a	1.0685	4.41
96a	-7.5053	121a	1.2619	1.73

Warning: Σc²_i < 50 %

151 singlet∆E (eV): 7.87Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8358	106a	-0.4665	1.41
93a	-8.8358	107a	-0.1881	39.95
93a	-8.8358	108a	0.0018	5.31
94a	-8.7104	108a	0.0018	3.77
94a	-8.7104	110a	0.2358	1.68
96a	-7.5053	117a	0.8282	1.08
96a	-7.5053	118a	0.8722	1.29
96a	-7.5053	120a	1.0685	1.87
97a	-7.2873	121a	1.2619	1.23
97a	-7.2873	123a	1.3977	2.57

152 singlet∆E (eV): 7.90Osc. strength : 4.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8358	107a	-0.1881	2.2
95a	-7.8231	114a	0.6205	3.04
96a	-7.5053	119a	1.0174	10.68
96a	-7.5053	120a	1.0685	5.41
97a	-7.2873	117a	0.8282	1.84
97a	-7.2873	121a	1.2619	1.23
97a	-7.2873	122a	1.3593	5.47
97a	-7.2873	123a	1.3977	4.15
97a	-7.2873	124a	1.4709	2.03
98a	-7.2602	117a	0.8282	2.23

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 7.90Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	110a	0.2358	1.39
95a	-7.8231	111a	0.4102	1.05
95a	-7.8231	112a	0.4487	2.07
95a	-7.8231	113a	0.5589	9.21
95a	-7.8231	114a	0.6205	31.11
95a	-7.8231	116a	0.7640	2.9
95a	-7.8231	117a	0.8282	2.24
95a	-7.8231	120a	1.0685	1.73
96a	-7.5053	119a	1.0174	6.35
97a	-7.2873	123a	1.3977	1.78

154 singlet∆E (eV): 7.91Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	104a	-1.7804	1.23
89a	-10.6337	103a	-2.0496	1.64
89a	-10.6337	105a	-1.7041	1.53
93a	-8.8358	107a	-0.1881	2.25
94a	-8.7104	107a	-0.1881	1.28
94a	-8.7104	108a	0.0018	2.53
95a	-7.8231	110a	0.2358	1.03
95a	-7.8231	112a	0.4487	2.13
95a	-7.8231	113a	0.5589	4.02
95a	-7.8231	114a	0.6205	15.39

Warning: Σc²_i < 50 %

155 singlet∆E (eV): 7.92Osc. strength : 9.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.6337	104a	-1.7804	2.42
92a	-8.9839	106a	-0.4665	3.17
92a	-8.9839	108a	0.0018	1.67
93a	-8.8358	108a	0.0018	1.23
94a	-8.7104	107a	-0.1881	1.3
94a	-8.7104	108a	0.0018	18.32
94a	-8.7104	109a	0.1209	2.06
96a	-7.5053	115a	0.7450	1.78
96a	-7.5053	118a	0.8722	3.58
96a	-7.5053	125a	1.5610	1.26

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 7.93Osc. strength : 1.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	104a	-1.7804	1.48
89a	-10.6337	105a	-1.7041	1.88
92a	-8.9839	106a	-0.4665	1.15
93a	-8.8358	107a	-0.1881	7.42
94a	-8.7104	108a	0.0018	4.34
96a	-7.5053	116a	0.7640	2.33
96a	-7.5053	117a	0.8282	2.11
96a	-7.5053	118a	0.8722	2
96a	-7.5053	119a	1.0174	12.85
97a	-7.2873	119a	1.0174	1.17

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 7.93Osc. strength : 3.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2873	124a	1.4709	1.5
98a	-7.2602	116a	0.7640	1.15
98a	-7.2602	120a	1.0685	1.26
98a	-7.2602	122a	1.3593	1.32
98a	-7.2602	124a	1.4709	14.51
98a	-7.2602	129a	1.9543	1.67
99a	-7.2407	116a	0.7640	2.95
99a	-7.2407	117a	0.8282	2.54
99a	-7.2407	118a	0.8722	1.38
99a	-7.2407	120a	1.0685	6.18

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 7.94Osc. strength : 2.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	101a	-2.4667	1.06
86a	-11.5206	103a	-2.0496	3.65
87a	-11.3810	103a	-2.0496	1.08
88a	-10.7766	103a	-2.0496	1.1
88a	-10.7766	104a	-1.7804	5.29
89a	-10.6337	103a	-2.0496	8.01
89a	-10.6337	104a	-1.7804	1.12
89a	-10.6337	105a	-1.7041	3.53
92a	-8.9839	106a	-0.4665	1.27
92a	-8.9839	107a	-0.1881	1.81

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 7.95Osc. strength : 1.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	101a	-2.4667	1.08
86a	-11.5206	103a	-2.0496	3.88
88a	-10.7766	103a	-2.0496	2.32
89a	-10.6337	103a	-2.0496	9.9
95a	-7.8231	114a	0.6205	3.26
96a	-7.5053	120a	1.0685	11.11
97a	-7.2873	119a	1.0174	3.95
97a	-7.2873	120a	1.0685	5.13
97a	-7.2873	121a	1.2619	6.84
97a	-7.2873	123a	1.3977	3.28

160 singlet∆E (eV): 7.95Osc. strength : 3.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	103a	-2.0496	3.79
88a	-10.7766	103a	-2.0496	1.73
88a	-10.7766	104a	-1.7804	1.6
89a	-10.6337	103a	-2.0496	10.33
89a	-10.6337	104a	-1.7804	2.22
94a	-8.7104	108a	0.0018	3.46
96a	-7.5053	120a	1.0685	8.28
97a	-7.2873	121a	1.2619	7.55
97a	-7.2873	123a	1.3977	1.17
98a	-7.2602	119a	1.0174	4.69

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 7.96Osc. strength : 2.72E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	101a	-2.4667	2.21
86a	-11.5206	103a	-2.0496	3.43
89a	-10.6337	103a	-2.0496	15.19
93a	-8.8358	107a	-0.1881	1.04
94a	-8.7104	108a	0.0018	4.96
95a	-7.8231	117a	0.8282	1
95a	-7.8231	118a	0.8722	1.54
96a	-7.5053	119a	1.0174	3.99
96a	-7.5053	120a	1.0685	12.86
98a	-7.2602	119a	1.0174	1.55

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 7.98Osc. strength : 3.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	111a	0.4102	10.68
95a	-7.8231	114a	0.6205	7.3
95a	-7.8231	116a	0.7640	3.4
95a	-7.8231	117a	0.8282	17.49
95a	-7.8231	118a	0.8722	19.06
95a	-7.8231	120a	1.0685	9.66
95a	-7.8231	121a	1.2619	3
95a	-7.8231	124a	1.4709	1.67
96a	-7.5053	120a	1.0685	1.81
97a	-7.2873	122a	1.3593	1.63

163 singlet∆E (eV): 7.98Osc. strength : 3.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.6337	103a	-2.0496	3.38
89a	-10.6337	104a	-1.7804	2.5
92a	-8.9839	106a	-0.4665	1.71
92a	-8.9839	107a	-0.1881	16.89
92a	-8.9839	108a	0.0018	3.76
93a	-8.8358	107a	-0.1881	1
93a	-8.8358	108a	0.0018	4.55
93a	-8.8358	109a	0.1209	1.33
93a	-8.8358	110a	0.2358	2.9
94a	-8.7104	108a	0.0018	15.21

164 singlet∆E (eV): 7.99Osc. strength : 8.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.6337	103a	-2.0496	1.39
89a	-10.6337	105a	-1.7041	1.3
94a	-8.7104	108a	0.0018	1.1
97a	-7.2873	123a	1.3977	2.08
98a	-7.2602	120a	1.0685	2.25
98a	-7.2602	121a	1.2619	5.19
98a	-7.2602	123a	1.3977	12.34
99a	-7.2407	120a	1.0685	6.75
99a	-7.2407	121a	1.2619	12.66
99a	-7.2407	122a	1.3593	7.42

165 singlet∆E (eV): 8.01Osc. strength : 3.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	103a	-2.0496	6.07
92a	-8.9839	107a	-0.1881	19.93
92a	-8.9839	108a	0.0018	1.08
93a	-8.8358	108a	0.0018	2.97
94a	-8.7104	109a	0.1209	1.44
95a	-7.8231	117a	0.8282	2.29
95a	-7.8231	119a	1.0174	2.25
96a	-7.5053	118a	0.8722	1.82
96a	-7.5053	119a	1.0174	4.04
97a	-7.2873	121a	1.2619	2.6

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 8.03Osc. strength : 3.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2873	121a	1.2619	10.14
97a	-7.2873	122a	1.3593	11.92
97a	-7.2873	123a	1.3977	1.07
97a	-7.2873	124a	1.4709	1.42
98a	-7.2602	121a	1.2619	13.54
98a	-7.2602	122a	1.3593	18.53
98a	-7.2602	123a	1.3977	6.91
98a	-7.2602	125a	1.5610	1.14
99a	-7.2407	121a	1.2619	4.15
99a	-7.2407	122a	1.3593	3.54

167 singlet∆E (eV): 8.03Osc. strength : 7.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	102a	-2.2188	1.56
88a	-10.7766	103a	-2.0496	9.19
88a	-10.7766	104a	-1.7804	5.2
89a	-10.6337	104a	-1.7804	11.86
89a	-10.6337	105a	-1.7041	2.04
96a	-7.5053	119a	1.0174	4.42
96a	-7.5053	120a	1.0685	3.8
96a	-7.5053	121a	1.2619	1.94
96a	-7.5053	122a	1.3593	1.03
96a	-7.5053	123a	1.3977	12.87

168 singlet∆E (eV): 8.03Osc. strength : 5.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	101a	-2.4667	5.48
87a	-11.3810	101a	-2.4667	3.91
88a	-10.7766	102a	-2.2188	2.43
88a	-10.7766	103a	-2.0496	36.58
89a	-10.6337	103a	-2.0496	2.55
89a	-10.6337	104a	-1.7804	4.27
89a	-10.6337	105a	-1.7041	2.02
92a	-8.9839	107a	-0.1881	2.83
93a	-8.8358	108a	0.0018	2.63
94a	-8.7104	109a	0.1209	1.46

169 singlet∆E (eV): 8.05Osc. strength : 2.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.8895	103a	-2.0496	1.24
87a	-11.3810	101a	-2.4667	1.24
88a	-10.7766	103a	-2.0496	21.14
88a	-10.7766	104a	-1.7804	2.73
89a	-10.6337	105a	-1.7041	4.7
92a	-8.9839	107a	-0.1881	1.67
93a	-8.8358	107a	-0.1881	1.04
96a	-7.5053	121a	1.2619	4.55
96a	-7.5053	122a	1.3593	3.56
96a	-7.5053	123a	1.3977	3.37

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 8.05Osc. strength : 6.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-11.3810	101a	-2.4667	1.03
88a	-10.7766	103a	-2.0496	2.31
89a	-10.6337	105a	-1.7041	1.05
92a	-8.9839	107a	-0.1881	1.1
97a	-7.2873	123a	1.3977	1.33
98a	-7.2602	121a	1.2619	3.45
98a	-7.2602	122a	1.3593	7.02
98a	-7.2602	123a	1.3977	7.34
98a	-7.2602	125a	1.5610	1.41
98a	-7.2602	127a	1.7169	2.1

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 8.06Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.8895	103a	-2.0496	1.12
86a	-11.5206	101a	-2.4667	12.6
86a	-11.5206	103a	-2.0496	2.39
87a	-11.3810	101a	-2.4667	11.42
88a	-10.7766	103a	-2.0496	2.33
92a	-8.9839	107a	-0.1881	10
92a	-8.9839	108a	0.0018	2.9
93a	-8.8358	108a	0.0018	5.86
94a	-8.7104	109a	0.1209	3.54
95a	-7.8231	112a	0.4487	1.34

172 singlet∆E (eV): 8.06Osc. strength : 2.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	101a	-2.4667	10.17
86a	-11.5206	103a	-2.0496	2.17
87a	-11.3810	101a	-2.4667	7.16
89a	-10.6337	103a	-2.0496	1.46
89a	-10.6337	104a	-1.7804	1.83
89a	-10.6337	105a	-1.7041	1.36
94a	-8.7104	109a	0.1209	1.26
96a	-7.5053	121a	1.2619	9.65
96a	-7.5053	123a	1.3977	1.8
96a	-7.5053	124a	1.4709	4.04

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 8.07Osc. strength : 2.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	101a	-2.4667	2.93
87a	-11.3810	101a	-2.4667	1.62
89a	-10.6337	104a	-1.7804	4.57
89a	-10.6337	105a	-1.7041	1.34
91a	-9.4899	106a	-0.4665	1.41
92a	-8.9839	107a	-0.1881	10.07
92a	-8.9839	108a	0.0018	8.6
93a	-8.8358	108a	0.0018	10.78
94a	-8.7104	108a	0.0018	1.79
94a	-8.7104	109a	0.1209	6.89

174 singlet∆E (eV): 8.08Osc. strength : 6.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	101a	-2.4667	5.54
87a	-11.3810	101a	-2.4667	3.41
89a	-10.6337	104a	-1.7804	1.23
92a	-8.9839	108a	0.0018	1.1
94a	-8.7104	109a	0.1209	2.01
96a	-7.5053	123a	1.3977	3.46
97a	-7.2873	118a	0.8722	1.36
97a	-7.2873	122a	1.3593	1.72
97a	-7.2873	123a	1.3977	2.89
97a	-7.2873	124a	1.4709	6.28

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 8.09Osc. strength : 3.60E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	103a	-2.0496	1.9
87a	-11.3810	101a	-2.4667	1.82
88a	-10.7766	103a	-2.0496	2.01
92a	-8.9839	107a	-0.1881	2.07
95a	-7.8231	112a	0.4487	15.94
95a	-7.8231	114a	0.6205	1.36
95a	-7.8231	115a	0.7450	2.07
95a	-7.8231	117a	0.8282	1.31
95a	-7.8231	118a	0.8722	7.07
95a	-7.8231	119a	1.0174	40.83

176 singlet∆E (eV): 8.10Osc. strength : 2.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-11.7381	101a	-2.4667	2.09
88a	-10.7766	104a	-1.7804	1
93a	-8.8358	107a	-0.1881	2.08
93a	-8.8358	108a	0.0018	8.8
93a	-8.8358	110a	0.2358	1.06
94a	-8.7104	110a	0.2358	1.49
96a	-7.5053	118a	0.8722	1.73
96a	-7.5053	124a	1.4709	3.53
97a	-7.2873	120a	1.0685	2.01
97a	-7.2873	124a	1.4709	5.67

Warning: Σc²_i < 50 %

177 singlet∆E (eV): 8.10Osc. strength : 4.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	101a	-2.4667	1.32
89a	-10.6337	104a	-1.7804	2.13
90a	-9.5766	106a	-0.4665	2.02
90a	-9.5766	108a	0.0018	1.25
91a	-9.4899	106a	-0.4665	66.9
91a	-9.4899	108a	0.0018	2.65
91a	-9.4899	110a	0.2358	1.91
94a	-8.7104	109a	0.1209	1.77
96a	-7.5053	121a	1.2619	1.38
100a	-7.1685	126a	1.6604	1.16

178 singlet∆E (eV): 8.12Osc. strength : 1.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	101a	-2.4667	1.15
91a	-9.4899	106a	-0.4665	1.93
92a	-8.9839	108a	0.0018	1.1
93a	-8.8358	107a	-0.1881	3.9
93a	-8.8358	108a	0.0018	6.97
93a	-8.8358	110a	0.2358	1.08
94a	-8.7104	109a	0.1209	2.57
94a	-8.7104	110a	0.2358	11.76
94a	-8.7104	112a	0.4487	1.03
95a	-7.8231	119a	1.0174	1.88

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 8.12Osc. strength : 1.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-11.7381	101a	-2.4667	1.07
91a	-9.4899	106a	-0.4665	3.4
94a	-8.7104	109a	0.1209	1.77
94a	-8.7104	110a	0.2358	2.11
96a	-7.5053	121a	1.2619	1.84
97a	-7.2873	124a	1.4709	1.48
98a	-7.2602	121a	1.2619	3.75
98a	-7.2602	123a	1.3977	1.68
98a	-7.2602	124a	1.4709	2.26
98a	-7.2602	125a	1.5610	2.53

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 8.14Osc. strength : 1.02E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.6337	104a	-1.7804	13.09
90a	-9.5766	106a	-0.4665	1.75
91a	-9.4899	106a	-0.4665	4.09
93a	-8.8358	109a	0.1209	2.26
94a	-8.7104	109a	0.1209	4.55
96a	-7.5053	121a	1.2619	6.68
96a	-7.5053	123a	1.3977	3.77
97a	-7.2873	123a	1.3977	1.29
97a	-7.2873	124a	1.4709	5.49
97a	-7.2873	127a	1.7169	1.19

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 8.15Osc. strength : 1.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.7766	104a	-1.7804	1.54
89a	-10.6337	105a	-1.7041	1.64
92a	-8.9839	108a	0.0018	1.01
94a	-8.7104	109a	0.1209	3.99
94a	-8.7104	110a	0.2358	25.65
96a	-7.5053	122a	1.3593	2.09
96a	-7.5053	124a	1.4709	3.08
98a	-7.2602	124a	1.4709	1.4
98a	-7.2602	125a	1.5610	1.29
99a	-7.2407	124a	1.4709	1

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 8.15Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-11.7381	101a	-2.4667	1.08
92a	-8.9839	109a	0.1209	1
93a	-8.8358	107a	-0.1881	2.34
93a	-8.8358	108a	0.0018	18.43
93a	-8.8358	113a	0.5589	1.62
94a	-8.7104	109a	0.1209	31.18
94a	-8.7104	110a	0.2358	5.41
96a	-7.5053	123a	1.3977	1.32
97a	-7.2873	125a	1.5610	1.88
98a	-7.2602	125a	1.5610	1.99

183 singlet∆E (eV): 8.16Osc. strength : 2.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	113a	0.5589	2.21
95a	-7.8231	114a	0.6205	8.43
95a	-7.8231	115a	0.7450	28.81
95a	-7.8231	116a	0.7640	47.17
95a	-7.8231	120a	1.0685	3.36

184 singlet∆E (eV): 8.17Osc. strength : 2.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.7603	102a	-2.2188	1.61
85a	-11.7381	101a	-2.4667	7.86
88a	-10.7766	104a	-1.7804	1.29
90a	-9.5766	106a	-0.4665	4.51
92a	-8.9839	106a	-0.4665	1.79
92a	-8.9839	108a	0.0018	3.54
92a	-8.9839	110a	0.2358	1.12
93a	-8.8358	109a	0.1209	14.78
94a	-8.7104	106a	-0.4665	1
94a	-8.7104	109a	0.1209	2.56

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 8.18Osc. strength : 6.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.7603	102a	-2.2188	5.12
84a	-11.7603	105a	-1.7041	1.29
85a	-11.7381	101a	-2.4667	22.83
85a	-11.7381	102a	-2.2188	1.11
86a	-11.5206	101a	-2.4667	2.93
86a	-11.5206	102a	-2.2188	2.11
90a	-9.5766	106a	-0.4665	1.92
92a	-8.9839	107a	-0.1881	1.53
92a	-8.9839	108a	0.0018	2.17
92a	-8.9839	110a	0.2358	1.04

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 8.19Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.7603	101a	-2.4667	3.07
85a	-11.7381	101a	-2.4667	1.1
85a	-11.7381	102a	-2.2188	1.65
90a	-9.5766	106a	-0.4665	3.61
93a	-8.8358	108a	0.0018	3.44
93a	-8.8358	109a	0.1209	13.11
94a	-8.7104	108a	0.0018	1.03
94a	-8.7104	110a	0.2358	1.06
96a	-7.5053	121a	1.2619	5.65
96a	-7.5053	125a	1.5610	1.01

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 8.20Osc. strength : 6.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.7603	101a	-2.4667	1.97
89a	-10.6337	104a	-1.7804	9.6
90a	-9.5766	106a	-0.4665	1.56
91a	-9.4899	106a	-0.4665	1.07
92a	-8.9839	107a	-0.1881	1.36
93a	-8.8358	109a	0.1209	9.3
94a	-8.7104	110a	0.2358	2.64
95a	-7.8231	117a	0.8282	1.13
96a	-7.5053	122a	1.3593	18.98
96a	-7.5053	124a	1.4709	1.27

Warning: Σc²_i < 50 %

188 singlet∆E (eV): 8.21Osc. strength : 1.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.7603	101a	-2.4667	17.74
85a	-11.7381	101a	-2.4667	5.24
85a	-11.7381	102a	-2.2188	8.39
85a	-11.7381	105a	-1.7041	1.47
86a	-11.5206	101a	-2.4667	1.64
87a	-11.3810	101a	-2.4667	2.03
88a	-10.7766	104a	-1.7804	2.79
92a	-8.9839	108a	0.0018	1.97
95a	-7.8231	115a	0.7450	3.43
95a	-7.8231	117a	0.8282	1.44

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 8.21Osc. strength : 2.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.7603	101a	-2.4667	1.42
93a	-8.8358	109a	0.1209	2.19
95a	-7.8231	113a	0.5589	3.59
95a	-7.8231	114a	0.6205	4.26
95a	-7.8231	115a	0.7450	23.9
95a	-7.8231	116a	0.7640	11.69
95a	-7.8231	117a	0.8282	22.71
95a	-7.8231	118a	0.8722	3.83
95a	-7.8231	119a	1.0174	3.1
95a	-7.8231	120a	1.0685	5.11

190 singlet∆E (eV): 8.21Osc. strength : 4.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8231	111a	0.4102	1.7
95a	-7.8231	113a	0.5589	3.95
95a	-7.8231	114a	0.6205	1.17
95a	-7.8231	115a	0.7450	23.15
95a	-7.8231	116a	0.7640	10.62
95a	-7.8231	117a	0.8282	18.41
95a	-7.8231	118a	0.8722	10.98
95a	-7.8231	119a	1.0174	1.88
95a	-7.8231	120a	1.0685	12.53
95a	-7.8231	121a	1.2619	2.25

191 singlet∆E (eV): 8.22Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.7603	102a	-2.2188	1.03
85a	-11.7381	101a	-2.4667	3.45
90a	-9.5766	106a	-0.4665	9.54
92a	-8.9839	107a	-0.1881	4.14
92a	-8.9839	108a	0.0018	15.36
93a	-8.8358	109a	0.1209	6.01
94a	-8.7104	108a	0.0018	1.38
94a	-8.7104	110a	0.2358	2.16
95a	-7.8231	117a	0.8282	1.5
96a	-7.5053	121a	1.2619	1.33

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 8.23Osc. strength : 1.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.7603	101a	-2.4667	8.93
84a	-11.7603	102a	-2.2188	1.38
85a	-11.7381	102a	-2.2188	1.8
88a	-10.7766	104a	-1.7804	1.94
89a	-10.6337	104a	-1.7804	3.79
89a	-10.6337	105a	-1.7041	3.89
92a	-8.9839	107a	-0.1881	1.64
92a	-8.9839	108a	0.0018	10.68
93a	-8.8358	109a	0.1209	4.55
94a	-8.7104	109a	0.1209	1.43

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 8.23Osc. strength : 2.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.7603	101a	-2.4667	10.84
84a	-11.7603	102a	-2.2188	1.29
85a	-11.7381	102a	-2.2188	3.14
90a	-9.5766	106a	-0.4665	3.05
92a	-8.9839	108a	0.0018	3.96
93a	-8.8358	109a	0.1209	1.58
96a	-7.5053	120a	1.0685	1.42
96a	-7.5053	122a	1.3593	7.39
96a	-7.5053	123a	1.3977	11.16
97a	-7.2873	123a	1.3977	1.3

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 8.24Osc. strength : 8.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.7603	101a	-2.4667	8.32
84a	-11.7603	102a	-2.2188	5.11
85a	-11.7381	101a	-2.4667	7.42
90a	-9.5766	106a	-0.4665	3.31
92a	-8.9839	109a	0.1209	1.07
96a	-7.5053	122a	1.3593	4.97
96a	-7.5053	123a	1.3977	16.67
96a	-7.5053	124a	1.4709	1.79
97a	-7.2873	123a	1.3977	2.62
98a	-7.2602	121a	1.2619	1.91

195 singlet∆E (eV): 8.25Osc. strength : 8.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	102a	-2.2188	1.86
88a	-10.7766	104a	-1.7804	2.96
90a	-9.5766	106a	-0.4665	32.28
90a	-9.5766	108a	0.0018	2.29
91a	-9.4899	106a	-0.4665	2.36
91a	-9.4899	108a	0.0018	1.37
92a	-8.9839	107a	-0.1881	2.56
92a	-8.9839	108a	0.0018	4.86
93a	-8.8358	109a	0.1209	7.05
93a	-8.8358	110a	0.2358	5.04

196 singlet∆E (eV): 8.26Osc. strength : 1.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-11.7381	101a	-2.4667	1.04
86a	-11.5206	102a	-2.2188	1.89
87a	-11.3810	102a	-2.2188	1.44
88a	-10.7766	104a	-1.7804	2.76
89a	-10.6337	104a	-1.7804	3.36
89a	-10.6337	105a	-1.7041	3.27
90a	-9.5766	106a	-0.4665	6.27
92a	-8.9839	108a	0.0018	4.28
92a	-8.9839	110a	0.2358	1.04
93a	-8.8358	110a	0.2358	1.8

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 8.26Osc. strength : 1.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.7603	101a	-2.4667	3.21
86a	-11.5206	102a	-2.2188	10.27
87a	-11.3810	102a	-2.2188	5.22
88a	-10.7766	104a	-1.7804	13.85
89a	-10.6337	104a	-1.7804	2.44
89a	-10.6337	105a	-1.7041	7.08
90a	-9.5766	106a	-0.4665	7.39
92a	-8.9839	108a	0.0018	1.51
93a	-8.8358	110a	0.2358	1.5
96a	-7.5053	124a	1.4709	1.29

198 singlet∆E (eV): 8.27Osc. strength : 1.72E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.5206	102a	-2.2188	2.49
87a	-11.3810	102a	-2.2188	1.05
92a	-8.9839	108a	0.0018	1.71
92a	-8.9839	110a	0.2358	8.55
93a	-8.8358	108a	0.0018	2.67
93a	-8.8358	110a	0.2358	37.46
93a	-8.8358	113a	0.5589	1.66
94a	-8.7104	111a	0.4102	3.08
96a	-7.5053	124a	1.4709	2.18
97a	-7.2873	124a	1.4709	1.41

199 singlet∆E (eV): 8.27Osc. strength : 2.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.8895	102a	-2.2188	2.05
83a	-11.8895	103a	-2.0496	5.17
86a	-11.5206	102a	-2.2188	15.51
87a	-11.3810	102a	-2.2188	12.32
92a	-8.9839	108a	0.0018	1.57
93a	-8.8358	110a	0.2358	2.94
97a	-7.2873	123a	1.3977	2.95
97a	-7.2873	124a	1.4709	4.34
97a	-7.2873	125a	1.5610	5.84
98a	-7.2602	123a	1.3977	4.19

200 singlet∆E (eV): 8.28Osc. strength : 3.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.8895	102a	-2.2188	1.57
83a	-11.8895	103a	-2.0496	6.58
86a	-11.5206	101a	-2.4667	1.33
86a	-11.5206	102a	-2.2188	6.18
87a	-11.3810	102a	-2.2188	7.02
88a	-10.7766	104a	-1.7804	14.25
89a	-10.6337	105a	-1.7041	4.96
93a	-8.8358	110a	0.2358	4.56
97a	-7.2873	123a	1.3977	3.83
97a	-7.2873	124a	1.4709	1.83

Final results


Total Energy	-1966.09346849	Eh
Final Single Point Energy	-1966.01439317
CPCM Dielectric	-0.38951489	Eh
Nuclear Repulsion	2730.63631439	Eh

Report data

This HTML file

Title:	/Principal_dataset/3l 3l-f-cation_dmso__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328650
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C14H14N6O4S2
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