/Principal_dataset/3c 3c-f-cation_dmso_

JOB |

Atomic coordinates [Å]

41
/Principal_dataset/3c 3c-f-cation_dmso__TDDFT
S	3.622306	-1.772740	-4.155686
S	-5.583842	0.500377	-1.394431
F	1.773771	0.613537	5.270532
N	0.341538	-3.878601	-1.029070
N	-1.046415	1.471633	0.442245
O	1.145728	0.832440	-0.851423
O	-2.197111	-2.987655	-0.849630
C	-0.216558	-1.430890	0.429919
C	2.194340	-0.116929	3.084420
C	1.703251	-0.603478	1.882497
C	1.305254	0.132287	4.107169
C	0.344351	-0.831081	1.707269
C	-0.048623	-0.103333	3.980253
C	-0.520273	-0.594510	2.774369
C	-1.529638	-0.860816	-0.045530
C	-2.451776	-1.800081	-0.648340
C	-1.923192	0.428976	-0.015488
N	-3.672662	-1.301091	-1.017512
N	-3.142247	0.836430	-0.433433
C	-4.085899	-0.008956	-0.930264
N	1.864463	-2.733964	-2.426519
C	2.548160	-1.659637	-2.911271
C	1.012370	-2.653684	-1.383719
N	2.248897	-0.493141	-2.280626
C	0.746189	-1.506397	-0.723753
C	1.362697	-0.311426	-1.251384
H	0.452138	-4.609102	-1.739843
H	-0.693642	-3.665463	-0.914182
H	-0.075122	1.276369	0.034551
H	-1.348860	2.400215	0.128556
H	-0.466773	-2.455695	0.713521
H	3.252900	0.065632	3.224897
H	2.410837	-0.815001	1.090186
H	-0.717700	0.085923	4.810905
H	-1.581119	-0.799042	2.673199
H	2.699200	0.342566	-2.638922
H	2.030413	-3.626080	-2.882550
H	-3.396479	1.817753	-0.369962
H	-4.329307	-1.959849	-1.422820
H	-0.980200	1.496442	1.468184
H	0.699994	-4.261135	-0.144213

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	C22	1.647771
S2	C20	1.648849
F3	C11	1.343325
N4	C23	1.440907
N4	H41	1.028492
N4	H27	1.025213
N4	H28	1.063120
N5	H29	1.071332
N5	H40	1.028373
N5	H30	1.025738
N5	C17	1.437147
O6	C26	1.231046
O7	C16	1.231139
C8	C15	1.508382
C8	H31	1.092366
C8	C12	1.518556
C8	C25	1.504507
C9	C10	1.386549
C9	H32	1.083334
C9	C11	1.377896
C10	H33	1.083133
C10	C12	1.388927
C11	C13	1.380075
C12	C14	1.393644
C13	C14	1.384870
C13	H34	1.083266
C14	H35	1.085110
C15	C16	1.447735
C15	C17	1.348833
C16	N18	1.369614
C17	N19	1.351589
N18	C20	1.359408
N18	H39	1.014603
N19	C20	1.360881
N19	H38	1.015705
N21	C23	1.349051
N21	H37	1.015566
N21	C22	1.362573
C22	N24	1.359406
C23	C25	1.350065
N24	H36	1.014670
N24	C26	1.370296
C25	C26	1.444449

Solvation input


CPCM Dielectric	-0.37760499Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
N	1.8900
O	2.2940
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1954.23165245	Eh
Nuclear Repulsion	2726.36689111	Eh
Electronic Energy	-4680.59854356	Eh
One Electron Energy	-8047.16897829	Eh
Two Electron Energy	3366.57043473	Eh
Potential Energy	-3901.00793599	Eh
Kinetic Energy	1946.77628354	Eh
Virial Ratio	2.00382960

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52136	0.30966	-0.21170
y	-4.15766	1.82146	-2.33620
z	1.48617	-1.25309	0.23308
μ [Debye]			5.99184

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	-71.817708	0.00	0	0.0000
1	singlet	-71.682249	3.69	29730	336.367	1.82E-04	-2.83E-02	5.30E-03	3.44E-02	4.49E-02
2	singlet	-71.681644	3.70	29862	334.872	8.25E-05	2.76E-02	-4.34E-03	1.12E-02	3.01E-02
3	singlet	-71.671786	3.97	32026	312.249	2.79E-01	-1.41	8.31E-01	4.13E-01	1.69
4	singlet	-71.666999	4.10	33077	302.332	4.27E-02	1.52E-01	-1.45E-01	-6.17E-01	6.52E-01
5	singlet	-71.664742	4.16	33572	297.871	3.86E-03	1.37E-01	-1.13E-01	7.73E-02	1.94E-01
6	singlet	-71.663497	4.20	33845	295.464	9.69E-04	3.27E-02	-9.13E-02	-4.49E-03	9.71E-02
7	singlet	-71.663249	4.20	33900	294.991	2.93E-03	3.82E-02	-9.95E-02	-1.30E-01	1.68E-01
8	singlet	-71.657662	4.36	35126	284.693	1.68E-02	-3.93E-01	-1.78E-02	5.71E-02	3.97E-01
9	singlet	-71.654972	4.43	35716	279.987	1.69E-02	-2.46E-01	-3.60E-02	3.06E-01	3.94E-01
10	singlet	-71.652732	4.49	36208	276.186	3.06E-03	1.45E-01	-2.75E-02	-7.63E-02	1.66E-01
11	singlet	-71.650736	4.54	36646	272.883	2.17E-02	-4.33E-01	6.37E-02	6.10E-02	4.42E-01
12	singlet	-71.648963	4.59	37035	270.017	1.36E-01	-1.08	1.25E-01	1.73E-01	1.10
13	singlet	-71.643789	4.73	38171	261.983	3.36E-02	4.67E-01	-8.20E-02	-2.54E-01	5.38E-01
14	singlet	-71.642693	4.76	38411	260.344	3.09E-01	1.57	-2.32E-01	-3.39E-01	1.62
15	singlet	-71.638232	4.88	39390	253.872	2.38E-01	-1.36	3.41E-01	1.37E-01	1.41
16	singlet	-71.635297	4.96	40034	249.787	2.92E-01	-4.00E-01	1.45E-01	-1.49	1.55
17	singlet	-71.633140	5.02	40508	246.868	1.04E-03	-1.89E-02	8.98E-02	9.70E-03	9.23E-02
18	singlet	-71.632890	5.03	40563	246.535	1.61E-04	1.15E-02	2.13E-02	2.68E-02	3.61E-02
19	singlet	-71.631951	5.05	40769	245.288	1.42E-01	-5.89E-01	1.03E-01	8.89E-01	1.07
20	singlet	-71.630180	5.10	41158	242.971	1.97E-02	3.17E-01	-7.26E-02	2.27E-01	3.97E-01
21	singlet	-71.627706	5.17	41700	239.809	1.94E-01	-1.00E-01	-5.58E-02	1.23	1.24
22	singlet	-71.623998	5.27	42514	235.218	1.60E-01	1.00	-4.65E-01	9.95E-02	1.11
23	singlet	-71.620941	5.35	43185	231.563	1.54E-02	2.87E-01	-9.67E-02	-1.60E-01	3.43E-01
24	singlet	-71.616390	5.48	44184	226.329	1.09E-02	-1.87E-01	-2.15E-01	1.96E-02	2.86E-01
25	singlet	-71.615708	5.50	44334	225.565	4.36E-04	-1.88E-02	4.73E-02	2.53E-02	5.69E-02
26	singlet	-71.613139	5.57	44898	222.732	1.19E-03	-2.78E-02	9.33E-03	8.87E-02	9.34E-02
27	singlet	-71.612028	5.60	45141	221.529	7.04E-03	-1.90E-02	-6.93E-02	-2.14E-01	2.26E-01
28	singlet	-71.611490	5.61	45259	220.951	7.91E-03	1.13E-01	8.42E-02	1.93E-01	2.39E-01
29	singlet	-71.610538	5.64	45468	219.935	5.44E-03	6.74E-02	-1.18E-01	-1.44E-01	1.98E-01
30	singlet	-71.610093	5.65	45566	219.464	3.68E-03	1.21E-01	-5.50E-02	-9.45E-02	1.63E-01
31	singlet	-71.604401	5.80	46815	213.607	2.39E-02	-4.90E-02	4.12E-02	-4.05E-01	4.10E-01
32	singlet	-71.603761	5.82	46956	212.969	1.22E-02	-2.15E-01	1.40E-01	1.41E-01	2.93E-01
33	singlet	-71.602693	5.85	47190	211.911	2.89E-03	-1.03E-01	-6.71E-02	-7.11E-02	1.42E-01
34	singlet	-71.601443	5.88	47465	210.686	5.00E-03	1.03E-01	1.67E-02	-1.53E-01	1.86E-01
35	singlet	-71.601178	5.89	47523	210.429	5.71E-03	-8.70E-02	-1.74E-01	3.75E-02	1.98E-01
36	singlet	-71.600080	5.92	47764	209.366	2.56E-02	9.08E-02	3.80E-01	1.55E-01	4.20E-01
37	singlet	-71.599835	5.93	47817	209.131	6.20E-03	-5.56E-02	1.83E-01	7.62E-02	2.06E-01
38	singlet	-71.599700	5.93	47847	209.002	6.32E-02	1.82E-01	6.32E-01	3.90E-02	6.59E-01
39	singlet	-71.599534	5.94	47883	208.843	1.99E-02	2.66E-01	2.29E-01	-1.16E-01	3.70E-01
40	singlet	-71.597820	5.98	48260	207.214	4.83E-02	-2.30E-01	4.13E-02	-5.24E-01	5.74E-01
41	singlet	-71.593674	6.10	49170	203.380	4.26E-03	1.05E-01	2.98E-02	1.28E-01	1.69E-01
42	singlet	-71.593147	6.11	49285	202.903	2.62E-02	3.20E-01	-2.63E-01	-5.70E-02	4.18E-01
43	singlet	-71.593071	6.11	49302	202.834	3.44E-03	1.46E-01	-9.79E-03	3.95E-02	1.51E-01
44	singlet	-71.592380	6.13	49454	202.212	2.57E-03	-8.92E-02	-9.45E-02	-1.44E-02	1.30E-01
45	singlet	-71.590974	6.17	49762	200.958	4.40E-02	3.20E-01	-3.45E-01	-2.63E-01	5.40E-01
46	singlet	-71.589751	6.20	50031	199.880	7.93E-03	2.04E-01	-6.71E-02	-7.75E-02	2.28E-01
47	singlet	-71.588249	6.24	50360	198.572	2.19E-02	-7.09E-02	-3.71E-01	-9.40E-03	3.78E-01
48	singlet	-71.586921	6.28	50652	197.429	6.56E-02	-2.20E-01	4.52E-01	4.16E-01	6.53E-01
49	singlet	-71.585350	6.32	50996	196.094	1.27E-01	2.88E-01	-8.58E-01	-5.42E-02	9.07E-01
50	singlet	-71.582990	6.39	51515	194.122	4.67E-03	1.12E-01	-1.04E-01	-7.83E-02	1.72E-01
51	singlet	-71.581789	6.42	51778	193.134	6.52E-02	-1.78E-01	4.88E-01	3.79E-01	6.43E-01
52	singlet	-71.581321	6.43	51881	192.752	1.69E-02	-3.15E-01	-1.10E-02	8.80E-02	3.27E-01
53	singlet	-71.580209	6.46	52125	191.849	4.94E-03	1.61E-01	7.11E-02	1.21E-02	1.76E-01
54	singlet	-71.579483	6.48	52284	191.265	3.39E-02	2.01E-01	-3.60E-01	-2.08E-01	4.62E-01
55	singlet	-71.578832	6.50	52427	190.743	6.20E-02	5.50E-02	-5.74E-01	-2.38E-01	6.24E-01
56	singlet	-71.578180	6.52	52570	190.224	1.86E-02	1.50E-02	3.36E-01	5.98E-02	3.41E-01
57	singlet	-71.577710	6.53	52673	189.852	2.43E-01	-2.81E-01	1.11	4.42E-01	1.23
58	singlet	-71.577204	6.54	52784	189.452	5.10E-02	-2.44E-01	5.05E-01	-5.79E-02	5.64E-01
59	singlet	-71.575764	6.58	53100	188.324	2.61E-03	-5.83E-03	1.20E-01	4.03E-02	1.27E-01
60	singlet	-71.573775	6.64	53537	186.789	6.93E-03	-9.17E-02	1.86E-02	1.84E-01	2.06E-01
61	singlet	-71.573692	6.64	53555	186.725	9.37E-02	2.20E-01	-6.78E-01	-2.58E-01	7.59E-01
62	singlet	-71.572899	6.66	53729	186.121	1.14E-03	2.60E-02	2.54E-02	-7.55E-02	8.38E-02
63	singlet	-71.571746	6.69	53982	185.248	1.49E-02	-1.07E-01	-4.80E-02	-2.77E-01	3.01E-01
64	singlet	-71.571162	6.71	54110	184.809	4.89E-03	-1.00E-01	-6.25E-02	1.25E-01	1.72E-01
65	singlet	-71.570627	6.72	54228	184.409	2.99E-02	-3.32E-01	2.31E-01	1.33E-01	4.26E-01
66	singlet	-71.570479	6.73	54260	184.299	8.70E-03	2.03E-01	-2.03E-02	-1.04E-01	2.29E-01
67	singlet	-71.570219	6.73	54317	184.105	3.71E-02	4.13E-01	-1.70E-01	-1.56E-01	4.74E-01
68	singlet	-71.569384	6.76	54501	183.486	1.36E-02	9.51E-02	-6.70E-02	-2.62E-01	2.87E-01
69	singlet	-71.568204	6.79	54760	182.618	9.19E-02	-7.20E-01	1.03E-01	-1.51E-01	7.43E-01
70	singlet	-71.568071	6.79	54789	182.521	8.33E-02	6.98E-01	1.03E-01	4.54E-02	7.07E-01
71	singlet	-71.567770	6.80	54855	182.301	1.13E-01	-6.97E-01	-1.68E-01	4.04E-01	8.24E-01
72	singlet	-71.567293	6.81	54960	181.954	8.77E-02	6.96E-01	-1.17E-01	-1.64E-01	7.25E-01
73	singlet	-71.566064	6.85	55229	181.065	3.02E-02	-3.90E-01	1.32E-01	1.01E-01	4.24E-01
74	singlet	-71.565387	6.87	55378	180.579	6.62E-02	5.94E-01	1.90E-01	-5.99E-02	6.27E-01
75	singlet	-71.563867	6.91	55711	179.498	2.17E-03	-6.19E-02	9.32E-02	-1.83E-02	1.13E-01
76	singlet	-71.561878	6.96	56148	178.102	1.35E-02	-2.48E-01	-8.13E-02	-1.03E-01	2.81E-01
77	singlet	-71.561464	6.97	56239	177.815	8.15E-03	1.38E-01	3.89E-02	1.64E-01	2.18E-01
78	singlet	-71.560882	6.99	56367	177.412	9.34E-03	-7.97E-02	-2.40E-02	-2.18E-01	2.33E-01
79	singlet	-71.560119	7.01	56534	176.886	7.86E-02	1.21E-01	2.72E-01	6.07E-01	6.76E-01
80	singlet	-71.559582	7.02	56652	176.519	3.44E-02	2.80E-01	-5.66E-02	3.43E-01	4.47E-01
81	singlet	-71.559442	7.03	56683	176.423	2.13E-01	4.02E-01	3.97E-01	9.59E-01	1.11
82	singlet	-71.558670	7.05	56852	175.897	1.24E-03	-2.86E-02	-1.24E-02	-7.91E-02	8.50E-02
83	singlet	-71.557897	7.07	57022	175.374	5.69E-03	-4.15E-03	1.17E-02	1.80E-01	1.81E-01
84	singlet	-71.557247	7.09	57164	174.936	1.09E-01	3.21E-01	1.94E-01	6.98E-01	7.93E-01
85	singlet	-71.557186	7.09	57178	174.895	4.65E-02	-1.42E-01	-2.89E-01	-4.05E-01	5.17E-01
86	singlet	-71.557012	7.09	57216	174.778	2.11E-02	9.46E-02	8.89E-02	3.23E-01	3.48E-01
87	singlet	-71.556698	7.10	57285	174.568	2.12E-01	-4.29E-01	-3.93E-01	-9.39E-01	1.10
88	singlet	-71.556111	7.12	57414	174.176	1.81E-02	-2.62E-01	-7.19E-02	-1.72E-01	3.22E-01
89	singlet	-71.555449	7.14	57559	173.737	1.15E-02	-3.72E-02	-3.49E-02	-2.52E-01	2.57E-01
90	singlet	-71.555175	7.14	57619	173.556	1.01E-02	-1.30E-01	-1.98E-01	-4.04E-02	2.41E-01
91	singlet	-71.554882	7.15	57683	173.362	3.94E-02	-2.91E-01	-2.00E-01	-3.16E-01	4.74E-01
92	singlet	-71.554153	7.17	57843	172.883	2.07E-01	-1.20E-01	3.58E-02	1.08	1.08
93	singlet	-71.553218	7.20	58049	172.271	9.77E-02	-3.93E-01	-2.78E-01	-5.67E-01	7.44E-01
94	singlet	-71.553109	7.20	58073	172.200	1.31E-02	5.15E-03	-1.97E-01	1.88E-01	2.72E-01
95	singlet	-71.552144	7.23	58284	171.575	7.87E-02	3.43E-01	1.02E-01	5.62E-01	6.67E-01
96	singlet	-71.551782	7.24	58364	171.341	2.55E-02	2.39E-01	2.64E-01	1.28E-01	3.79E-01
97	singlet	-71.551717	7.24	58378	171.299	7.91E-03	-1.16E-01	-1.66E-01	5.63E-02	2.11E-01
98	singlet	-71.550624	7.27	58618	170.598	2.81E-02	2.30E-01	1.73E-01	2.73E-01	3.97E-01
99	singlet	-71.550389	7.27	58670	170.448	1.15E-02	-1.76E-01	1.61E-01	8.60E-02	2.54E-01
100	singlet	-71.550167	7.28	58718	170.307	2.02E-03	-4.00E-02	1.49E-02	9.76E-02	1.06E-01
101	singlet	-71.550043	7.28	58745	170.228	7.74E-03	-1.79E-01	-3.11E-02	1.01E-01	2.08E-01
102	singlet	-71.549073	7.31	58958	169.613	1.40E-02	2.67E-02	2.52E-01	1.18E-01	2.80E-01
103	singlet	-71.548936	7.31	58988	169.526	9.59E-03	9.99E-02	1.39E-01	-1.54E-01	2.31E-01
104	singlet	-71.548028	7.34	59188	168.956	1.25E-02	-8.15E-02	6.23E-02	2.43E-01	2.64E-01
105	singlet	-71.546788	7.37	59460	168.183	6.74E-03	-1.59E-01	3.74E-03	-1.08E-01	1.93E-01
106	singlet	-71.546346	7.38	59557	167.909	1.34E-02	-1.58E-01	1.08E-01	1.93E-01	2.72E-01
107	singlet	-71.546024	7.39	59628	167.709	1.48E-02	2.55E-01	8.25E-02	1.00E-01	2.86E-01
108	singlet	-71.545881	7.40	59659	167.621	5.53E-02	-5.34E-01	-5.30E-02	1.30E-01	5.52E-01
109	singlet	-71.545767	7.40	59684	167.551	2.02E-02	-2.80E-01	-1.25E-01	-1.30E-01	3.34E-01
110	singlet	-71.545453	7.41	59753	167.358	7.30E-03	3.85E-02	-1.96E-01	1.35E-02	2.00E-01
111	singlet	-71.545089	7.42	59833	167.135	3.10E-02	3.24E-01	-2.13E-01	-1.39E-01	4.13E-01
112	singlet	-71.544838	7.43	59888	166.981	2.80E-02	2.70E-03	-2.88E-01	2.66E-01	3.92E-01
113	singlet	-71.544080	7.45	60054	166.518	1.18E-02	-7.74E-03	-1.05E-01	2.31E-01	2.54E-01
114	singlet	-71.542885	7.48	60316	165.794	2.24E-02	5.05E-02	2.55E-01	2.34E-01	3.50E-01
115	singlet	-71.542753	7.48	60345	165.714	3.70E-02	-1.14E-01	3.91E-01	1.88E-01	4.49E-01
116	singlet	-71.542300	7.49	60445	165.442	1.49E-02	-2.02E-01	-8.81E-03	-2.01E-01	2.85E-01
117	singlet	-71.540781	7.54	60778	164.534	1.53E-02	-2.08E-01	1.74E-01	9.45E-02	2.87E-01
118	singlet	-71.540520	7.54	60836	164.379	1.04E-02	9.67E-02	-2.06E-01	6.61E-02	2.37E-01
119	singlet	-71.540261	7.55	60892	164.226	1.53E-02	-5.24E-02	1.33E-01	2.49E-01	2.87E-01
120	singlet	-71.539997	7.56	60950	164.070	3.64E-03	-1.42E-02	1.20E-01	7.06E-02	1.40E-01
121	singlet	-71.539514	7.57	61056	163.785	1.82E-02	3.04E-01	-7.13E-02	-2.23E-02	3.13E-01
122	singlet	-71.539344	7.57	61094	163.685	2.24E-03	-9.93E-02	-8.60E-03	4.64E-02	1.10E-01
123	singlet	-71.538987	7.58	61172	163.475	1.12E-02	-2.44E-01	6.10E-03	2.30E-02	2.45E-01
124	singlet	-71.538780	7.59	61217	163.354	4.11E-02	-2.97E-01	-3.32E-01	-1.49E-01	4.70E-01
125	singlet	-71.538604	7.59	61256	163.251	9.96E-03	-1.74E-01	-1.82E-02	-1.51E-01	2.31E-01
126	singlet	-71.538400	7.60	61301	163.132	7.57E-03	1.15E-01	-1.57E-01	4.95E-02	2.01E-01
127	singlet	-71.538110	7.61	61365	162.962	7.60E-04	5.89E-02	-2.35E-02	6.89E-03	6.38E-02
128	singlet	-71.537099	7.64	61586	162.375	2.29E-02	-1.91E-01	2.74E-01	1.03E-01	3.50E-01
129	singlet	-71.536975	7.64	61614	162.303	7.17E-03	1.94E-01	-2.34E-02	1.23E-02	1.95E-01
130	singlet	-71.536651	7.65	61685	162.117	1.03E-02	-1.14E-01	-1.69E-01	1.15E-01	2.35E-01
131	singlet	-71.536569	7.65	61703	162.069	4.56E-02	2.13E-01	4.07E-01	-1.80E-01	4.93E-01
132	singlet	-71.536445	7.65	61730	161.998	5.29E-03	-4.88E-02	-9.54E-02	1.29E-01	1.68E-01
133	singlet	-71.536024	7.66	61822	161.755	1.17E-02	1.84E-01	1.46E-01	-8.24E-02	2.50E-01
134	singlet	-71.535664	7.67	61901	161.549	1.62E-02	7.47E-03	2.63E-01	-1.28E-01	2.93E-01
135	singlet	-71.535309	7.68	61979	161.346	1.21E-02	-2.05E-01	-2.45E-02	1.46E-01	2.53E-01
136	singlet	-71.534340	7.71	62192	160.794	6.25E-03	-1.78E-01	2.18E-02	2.81E-02	1.81E-01
137	singlet	-71.534171	7.72	62229	160.698	1.35E-03	-4.43E-02	6.19E-02	3.67E-02	8.46E-02
138	singlet	-71.533539	7.73	62368	160.341	1.15E-02	-1.70E-01	-1.41E-01	1.08E-01	2.46E-01
139	singlet	-71.533439	7.74	62390	160.285	2.47E-02	-7.30E-02	-8.03E-02	-3.44E-01	3.61E-01
140	singlet	-71.533110	7.74	62462	160.100	4.86E-02	-3.98E-01	-2.47E-01	-1.90E-01	5.06E-01
141	singlet	-71.532874	7.75	62514	159.967	1.43E-02	2.63E-01	-7.52E-02	2.17E-02	2.75E-01
142	singlet	-71.532753	7.75	62540	159.899	1.12E-02	-9.07E-02	-6.25E-02	2.17E-01	2.43E-01
143	singlet	-71.532323	7.77	62634	159.658	2.96E-03	7.93E-02	-6.28E-02	7.31E-02	1.24E-01
144	singlet	-71.531860	7.78	62736	159.399	1.01E-02	1.07E-02	-1.54E-01	-1.70E-01	2.30E-01
145	singlet	-71.531596	7.79	62794	159.252	1.09E-02	-2.13E-01	1.02E-01	-3.47E-02	2.39E-01
146	singlet	-71.531564	7.79	62801	159.234	9.50E-03	3.12E-02	-1.15E-01	-1.88E-01	2.23E-01
147	singlet	-71.531253	7.79	62869	159.061	8.31E-03	5.57E-02	-1.50E-01	-1.32E-01	2.08E-01
148	singlet	-71.530725	7.81	62985	158.769	2.37E-03	1.39E-02	4.62E-02	1.00E-01	1.11E-01
149	singlet	-71.530266	7.82	63086	158.516	1.14E-02	2.28E-01	-7.39E-02	4.54E-02	2.44E-01
150	singlet	-71.529781	7.83	63193	158.248	2.71E-02	1.39E-01	-3.49E-01	3.38E-03	3.76E-01
151	singlet	-71.529463	7.84	63262	158.074	1.40E-02	-9.16E-02	-2.05E-01	1.49E-01	2.70E-01
152	singlet	-71.528809	7.86	63406	157.716	7.00E-03	4.37E-02	1.67E-01	7.92E-02	1.90E-01
153	singlet	-71.528417	7.87	63492	157.502	7.38E-03	-1.21E-01	-5.37E-02	1.43E-01	1.95E-01
154	singlet	-71.528184	7.88	63543	157.375	2.24E-02	-1.58E-01	9.37E-02	2.87E-01	3.41E-01
155	singlet	-71.528076	7.88	63567	157.317	1.67E-03	3.27E-03	-1.69E-03	-9.30E-02	9.31E-02
156	singlet	-71.527618	7.89	63667	157.069	1.87E-03	-2.19E-02	5.39E-02	7.93E-02	9.84E-02
157	singlet	-71.526946	7.91	63815	156.705	2.67E-02	-2.50E-01	-1.74E-02	2.73E-01	3.71E-01
158	singlet	-71.526721	7.92	63864	156.584	2.49E-02	-3.46E-01	4.44E-03	-9.40E-02	3.58E-01
159	singlet	-71.526130	7.93	63994	156.267	7.49E-03	-3.53E-02	1.26E-01	-1.45E-01	1.96E-01
160	singlet	-71.526078	7.94	64005	156.239	1.99E-02	-2.31E-01	2.21E-01	-8.04E-03	3.20E-01
161	singlet	-71.525701	7.95	64088	156.037	1.05E-02	1.66E-01	-1.61E-01	6.72E-03	2.32E-01
162	singlet	-71.525420	7.95	64150	155.887	2.30E-02	-1.84E-02	-2.44E-01	-2.40E-01	3.43E-01
163	singlet	-71.524940	7.97	64255	155.632	4.20E-02	-3.30E-01	2.99E-01	1.27E-01	4.64E-01
164	singlet	-71.524709	7.97	64306	155.509	6.56E-02	-3.73E-01	3.35E-01	2.88E-01	5.79E-01
165	singlet	-71.524109	7.99	64437	155.191	3.09E-02	3.71E-01	-1.25E-01	-6.63E-02	3.97E-01
166	singlet	-71.523496	8.01	64572	154.868	2.75E-02	-6.27E-02	3.60E-01	7.98E-02	3.74E-01
167	singlet	-71.523182	8.01	64641	154.703	8.19E-03	1.35E-01	-1.06E-01	-1.08E-01	2.04E-01
168	singlet	-71.522777	8.03	64730	154.490	6.11E-02	3.93E-01	-3.66E-01	-1.48E-01	5.57E-01
169	singlet	-71.522510	8.03	64788	154.351	3.25E-02	-3.51E-01	1.65E-01	1.19E-01	4.06E-01
170	singlet	-71.521778	8.05	64949	153.969	3.74E-02	3.76E-01	-1.29E-01	-1.77E-01	4.35E-01
171	singlet	-71.521605	8.06	64987	153.879	1.67E-02	-2.84E-01	6.24E-02	3.72E-03	2.91E-01
172	singlet	-71.521198	8.07	65076	153.668	9.24E-03	-1.00E-01	1.06E-01	-1.59E-01	2.16E-01
173	singlet	-71.521174	8.07	65081	153.655	3.84E-02	2.74E-01	-1.68E-01	-3.00E-01	4.40E-01
174	singlet	-71.520562	8.09	65216	153.339	5.33E-04	-3.15E-02	-5.10E-03	-4.09E-02	5.18E-02
175	singlet	-71.520443	8.09	65242	153.277	7.82E-04	5.75E-02	2.39E-02	-8.30E-03	6.28E-02
176	singlet	-71.520037	8.10	65331	153.068	3.13E-03	-1.21E-01	1.06E-02	2.94E-02	1.25E-01
177	singlet	-71.519584	8.11	65430	152.836	1.22E-03	2.10E-02	7.23E-02	-2.15E-02	7.83E-02
178	singlet	-71.518970	8.13	65565	152.521	1.49E-02	1.97E-01	1.76E-01	6.72E-02	2.73E-01
179	singlet	-71.518714	8.14	65621	152.391	1.59E-02	-1.36E-01	-2.43E-01	-4.69E-02	2.82E-01
180	singlet	-71.518583	8.14	65650	152.324	3.13E-02	6.42E-02	-3.47E-01	-1.79E-01	3.96E-01
181	singlet	-71.518365	8.15	65698	152.213	8.74E-03	-2.00E-01	2.65E-02	-5.45E-02	2.09E-01
182	singlet	-71.518146	8.15	65746	152.102	2.77E-02	-2.25E-01	2.08E-01	2.12E-01	3.73E-01
183	singlet	-71.517966	8.16	65785	152.011	1.68E-02	-2.81E-01	-1.37E-02	6.89E-02	2.90E-01
184	singlet	-71.517831	8.16	65815	151.942	7.42E-03	1.19E-01	-6.19E-02	1.38E-01	1.92E-01
185	singlet	-71.517503	8.17	65887	151.776	9.37E-03	-1.59E-01	-4.58E-02	1.39E-01	2.16E-01
186	singlet	-71.517285	8.17	65935	151.666	4.02E-02	-4.32E-01	-7.28E-02	9.42E-02	4.48E-01
187	singlet	-71.516943	8.18	66010	151.494	1.49E-02	-4.59E-02	2.02E-01	1.76E-01	2.72E-01
188	singlet	-71.516750	8.19	66052	151.397	8.22E-03	-1.68E-02	1.76E-01	-9.82E-02	2.02E-01
189	singlet	-71.516425	8.20	66124	151.233	1.49E-02	-9.13E-02	1.92E-01	-1.70E-01	2.72E-01
190	singlet	-71.516262	8.20	66159	151.152	3.07E-02	-3.82E-01	-1.30E-02	7.84E-02	3.91E-01
191	singlet	-71.515925	8.21	66234	150.982	1.37E-01	3.08E-02	-7.94E-01	-2.27E-01	8.26E-01
192	singlet	-71.515720	8.22	66279	150.880	1.32E-02	-6.18E-02	2.44E-01	-4.84E-02	2.56E-01
193	singlet	-71.515565	8.22	66312	150.803	8.02E-03	-2.16E-02	-1.40E-01	-1.39E-01	1.99E-01
194	singlet	-71.515310	8.23	66368	150.676	5.30E-03	-1.02E-01	1.24E-01	1.02E-02	1.62E-01
195	singlet	-71.514805	8.24	66479	150.424	7.67E-03	1.66E-01	-2.83E-02	-9.73E-02	1.94E-01
196	singlet	-71.514547	8.25	66536	150.296	3.79E-02	-1.51E-01	2.67E-01	3.05E-01	4.33E-01
197	singlet	-71.514055	8.26	66644	150.053	1.25E-02	1.40E-01	-1.45E-01	-1.45E-01	2.48E-01
198	singlet	-71.514017	8.26	66652	150.034	1.75E-02	9.03E-02	-2.79E-01	-1.69E-02	2.94E-01
199	singlet	-71.513684	8.27	66725	149.870	9.04E-03	5.79E-02	-1.77E-01	-9.93E-02	2.11E-01
200	singlet	-71.513383	8.28	66791	149.722	5.58E-04	4.95E-02	-6.96E-03	1.58E-02	5.24E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.69Osc. strength : 1.82E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2950	101a	-2.3938	1.26
98a	-7.2261	101a	-2.3938	47.25
98a	-7.2261	102a	-2.0883	6.54
98a	-7.2261	103a	-1.7259	18
98a	-7.2261	104a	-1.6373	10.76
99a	-7.1995	101a	-2.3938	10.48
99a	-7.1995	103a	-1.7259	2.35

2 singlet∆E (eV): 3.70Osc. strength : 8.25E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2261	101a	-2.3938	9.97
98a	-7.2261	103a	-1.7259	1.7
99a	-7.1995	101a	-2.3938	45.08
99a	-7.1995	102a	-2.0883	11.65
99a	-7.1995	103a	-1.7259	3.02
99a	-7.1995	104a	-1.6373	26.65

3 singlet∆E (eV): 3.97Osc. strength : 2.79E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	102a	-2.0883	1.82
97a	-7.2950	102a	-2.0883	2.71
100a	-7.1021	101a	-2.3938	88.86
100a	-7.1021	103a	-1.7259	1.66

4 singlet∆E (eV): 4.10Osc. strength : 4.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2950	101a	-2.3938	69.7
97a	-7.2950	102a	-2.0883	1.99
97a	-7.2950	103a	-1.7259	3.03
98a	-7.2261	101a	-2.3938	3.37
98a	-7.2261	103a	-1.7259	1.79
99a	-7.1995	101a	-2.3938	1.1
100a	-7.1021	102a	-2.0883	12.88

5 singlet∆E (eV): 4.16Osc. strength : 3.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	101a	-2.3938	6.05
97a	-7.2950	103a	-1.7259	1.89
98a	-7.2261	101a	-2.3938	10.33
98a	-7.2261	102a	-2.0883	10.25
98a	-7.2261	103a	-1.7259	29.23
98a	-7.2261	104a	-1.6373	5.44
99a	-7.1995	101a	-2.3938	1.12
99a	-7.1995	102a	-2.0883	1
99a	-7.1995	103a	-1.7259	2.75
100a	-7.1021	102a	-2.0883	28.33

6 singlet∆E (eV): 4.20Osc. strength : 9.69E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	101a	-2.3938	5.79
97a	-7.2950	101a	-2.3938	3.75
98a	-7.2261	101a	-2.3938	3.22
98a	-7.2261	102a	-2.0883	1.17
98a	-7.2261	103a	-1.7259	10.82
99a	-7.1995	101a	-2.3938	5.23
99a	-7.1995	102a	-2.0883	20.8
99a	-7.1995	103a	-1.7259	7.04
99a	-7.1995	104a	-1.6373	26.34
100a	-7.1021	102a	-2.0883	13.34

7 singlet∆E (eV): 4.20Osc. strength : 2.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	101a	-2.3938	9.18
97a	-7.2950	101a	-2.3938	11.4
97a	-7.2950	102a	-2.0883	1.05
98a	-7.2261	102a	-2.0883	9.89
98a	-7.2261	103a	-1.7259	4.48
98a	-7.2261	104a	-1.6373	5.35
99a	-7.1995	101a	-2.3938	5.06
99a	-7.1995	102a	-2.0883	6.36
99a	-7.1995	103a	-1.7259	11.73
99a	-7.1995	104a	-1.6373	11.73

8 singlet∆E (eV): 4.36Osc. strength : 1.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	101a	-2.3938	29.28
96a	-7.5165	102a	-2.0883	1.15
97a	-7.2950	102a	-2.0883	50.34
98a	-7.2261	101a	-2.3938	1.47
98a	-7.2261	102a	-2.0883	3.16
100a	-7.1021	101a	-2.3938	2.62
100a	-7.1021	102a	-2.0883	7.44

9 singlet∆E (eV): 4.43Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	101a	-2.3938	41.88
97a	-7.2950	101a	-2.3938	6.62
97a	-7.2950	102a	-2.0883	32.83
100a	-7.1021	102a	-2.0883	12.49

10 singlet∆E (eV): 4.49Osc. strength : 3.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2261	101a	-2.3938	3.31
98a	-7.2261	102a	-2.0883	3.78
99a	-7.1995	101a	-2.3938	28.97
99a	-7.1995	102a	-2.0883	55.04
99a	-7.1995	103a	-1.7259	1.44
99a	-7.1995	104a	-1.6373	5.35

11 singlet∆E (eV): 4.54Osc. strength : 2.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	101a	-2.3938	1.74
96a	-7.5165	102a	-2.0883	5.32
97a	-7.2950	101a	-2.3938	1.39
97a	-7.2950	102a	-2.0883	4.31
98a	-7.2261	101a	-2.3938	16.16
98a	-7.2261	102a	-2.0883	57.85
98a	-7.2261	103a	-1.7259	4.75
98a	-7.2261	104a	-1.6373	1.13
99a	-7.1995	101a	-2.3938	1.74
99a	-7.1995	102a	-2.0883	2.35

12 singlet∆E (eV): 4.59Osc. strength : 1.36E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	102a	-2.0883	70.5
98a	-7.2261	101a	-2.3938	2.25
98a	-7.2261	102a	-2.0883	4.51
100a	-7.1021	101a	-2.3938	2.4
100a	-7.1021	103a	-1.7259	13.29
100a	-7.1021	104a	-1.6373	1.25

13 singlet∆E (eV): 4.73Osc. strength : 3.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	101a	-2.3938	93.07
100a	-7.1021	103a	-1.7259	4.81

14 singlet∆E (eV): 4.76Osc. strength : 3.09E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	101a	-2.3938	4.61
96a	-7.5165	102a	-2.0883	17.36
100a	-7.1021	103a	-1.7259	70.89

15 singlet∆E (eV): 4.88Osc. strength : 2.38E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	102a	-2.0883	1.24
96a	-7.5165	103a	-1.7259	1.61
97a	-7.2950	103a	-1.7259	43.96
97a	-7.2950	104a	-1.6373	3.11
100a	-7.1021	103a	-1.7259	1.01
100a	-7.1021	104a	-1.6373	43.22

16 singlet∆E (eV): 4.96Osc. strength : 2.92E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	102a	-2.0883	1.2
96a	-7.5165	103a	-1.7259	5.39
96a	-7.5165	104a	-1.6373	1.52
97a	-7.2950	101a	-2.3938	2.1
97a	-7.2950	103a	-1.7259	33.94
97a	-7.2950	104a	-1.6373	9.6
98a	-7.2261	103a	-1.7259	3.03
98a	-7.2261	104a	-1.6373	1.35
100a	-7.1021	103a	-1.7259	1.63
100a	-7.1021	104a	-1.6373	33.35

17 singlet∆E (eV): 5.02Osc. strength : 1.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	102a	-2.0883	95.41
97a	-7.2950	103a	-1.7259	1.19
97a	-7.2950	104a	-1.6373	1.8

18 singlet∆E (eV): 5.03Osc. strength : 1.61E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2261	103a	-1.7259	6.04
98a	-7.2261	104a	-1.6373	1.23
99a	-7.1995	103a	-1.7259	66.63
99a	-7.1995	104a	-1.6373	23.09

19 singlet∆E (eV): 5.05Osc. strength : 1.42E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	102a	-2.0883	1.6
96a	-7.5165	103a	-1.7259	2.35
97a	-7.2950	103a	-1.7259	1.33
97a	-7.2950	104a	-1.6373	67.26
98a	-7.2261	104a	-1.6373	10.52
99a	-7.1995	103a	-1.7259	1.01
100a	-7.1021	104a	-1.6373	11.81

20 singlet∆E (eV): 5.10Osc. strength : 1.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	103a	-1.7259	1.11
97a	-7.2950	103a	-1.7259	2.96
97a	-7.2950	104a	-1.6373	11.25
98a	-7.2261	103a	-1.7259	17.03
98a	-7.2261	104a	-1.6373	60.32
99a	-7.1995	104a	-1.6373	4.56

21 singlet∆E (eV): 5.17Osc. strength : 1.94E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	101a	-2.3938	2.15
96a	-7.5165	103a	-1.7259	82.6
97a	-7.2950	103a	-1.7259	4.21
97a	-7.2950	104a	-1.6373	1.22
98a	-7.2261	104a	-1.6373	1.03

22 singlet∆E (eV): 5.27Osc. strength : 1.60E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6442	101a	-2.3938	4.55
96a	-7.5165	104a	-1.6373	88.16

23 singlet∆E (eV): 5.35Osc. strength : 1.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	103a	-1.7259	2.59
95a	-7.8852	104a	-1.6373	1.35
95a	-7.8852	105a	-0.8506	3.56
95a	-7.8852	106a	-0.6135	20.26
96a	-7.5165	103a	-1.7259	1.03
96a	-7.5165	104a	-1.6373	1.49
96a	-7.5165	105a	-0.8506	18.81
96a	-7.5165	106a	-0.6135	1.18
97a	-7.2950	105a	-0.8506	21.33
97a	-7.2950	106a	-0.6135	3.01

24 singlet∆E (eV): 5.48Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.3976	101a	-2.3938	1.01
92a	-9.3976	102a	-2.0883	1.28
93a	-8.8338	102a	-2.0883	1.33
94a	-8.6442	101a	-2.3938	77.32
95a	-7.8852	103a	-1.7259	5.03
96a	-7.5165	104a	-1.6373	3.78

25 singlet∆E (eV): 5.50Osc. strength : 4.36E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	102a	-2.0883	1.7
92a	-9.3976	101a	-2.3938	1.11
93a	-8.8338	101a	-2.3938	2.48
94a	-8.6442	101a	-2.3938	3.72
95a	-7.8852	103a	-1.7259	84.08

26 singlet∆E (eV): 5.57Osc. strength : 1.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	101a	-2.3938	1.07
91a	-9.4674	102a	-2.0883	4.72
92a	-9.3976	101a	-2.3938	29.59
92a	-9.3976	102a	-2.0883	30.9
92a	-9.3976	103a	-1.7259	6.52
92a	-9.3976	104a	-1.6373	4.76
93a	-8.8338	101a	-2.3938	12.36
94a	-8.6442	101a	-2.3938	2.06
94a	-8.6442	102a	-2.0883	3.38

27 singlet∆E (eV): 5.60Osc. strength : 7.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	101a	-2.3938	30.77
91a	-9.4674	102a	-2.0883	13.31
91a	-9.4674	103a	-1.7259	9.29
92a	-9.3976	102a	-2.0883	12.88
93a	-8.8338	101a	-2.3938	27.57

28 singlet∆E (eV): 5.61Osc. strength : 7.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	101a	-2.3938	9.7
91a	-9.4674	102a	-2.0883	11.2
91a	-9.4674	103a	-1.7259	2.96
92a	-9.3976	101a	-2.3938	8.5
92a	-9.3976	103a	-1.7259	1.87
93a	-8.8338	101a	-2.3938	43.82
94a	-8.6442	101a	-2.3938	1.98
94a	-8.6442	102a	-2.0883	3.29
95a	-7.8852	103a	-1.7259	5.55
95a	-7.8852	104a	-1.6373	3.92

29 singlet∆E (eV): 5.64Osc. strength : 5.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	101a	-2.3938	2.54
95a	-7.8852	104a	-1.6373	63.28
96a	-7.5165	105a	-0.8506	1.15
97a	-7.2950	105a	-0.8506	1.32
100a	-7.1021	105a	-0.8506	26.77

30 singlet∆E (eV): 5.65Osc. strength : 3.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	104a	-1.6373	29.17
95a	-7.8852	106a	-0.6135	2.35
96a	-7.5165	105a	-0.8506	4.99
97a	-7.2950	105a	-0.8506	7.46
97a	-7.2950	106a	-0.6135	1
98a	-7.2261	105a	-0.8506	1.57
100a	-7.1021	105a	-0.8506	47.55
100a	-7.1021	106a	-0.6135	1.97

31 singlet∆E (eV): 5.80Osc. strength : 2.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.3976	102a	-2.0883	1.07
93a	-8.8338	101a	-2.3938	3.16
93a	-8.8338	103a	-1.7259	2.21
94a	-8.6442	102a	-2.0883	81.43
94a	-8.6442	104a	-1.6373	1.94

32 singlet∆E (eV): 5.82Osc. strength : 1.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	108a	-0.1186	1.07
97a	-7.2950	105a	-0.8506	3.75
97a	-7.2950	106a	-0.6135	2.13
97a	-7.2950	108a	-0.1186	2.18
100a	-7.1021	106a	-0.6135	70.27
100a	-7.1021	107a	-0.4107	14.2

33 singlet∆E (eV): 5.85Osc. strength : 2.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2261	105a	-0.8506	1.8
99a	-7.1995	105a	-0.8506	93.02
99a	-7.1995	107a	-0.4107	2.12
99a	-7.1995	108a	-0.1186	1.09

34 singlet∆E (eV): 5.88Osc. strength : 5.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	105a	-0.8506	1.31
96a	-7.5165	105a	-0.8506	8.15
96a	-7.5165	108a	-0.1186	1.21
97a	-7.2950	105a	-0.8506	26.88
97a	-7.2950	108a	-0.1186	2.05
100a	-7.1021	106a	-0.6135	5.16
100a	-7.1021	107a	-0.4107	44.6
100a	-7.1021	108a	-0.1186	3.83

35 singlet∆E (eV): 5.89Osc. strength : 5.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2950	105a	-0.8506	1.99
98a	-7.2261	105a	-0.8506	78.02
98a	-7.2261	106a	-0.6135	2.16
98a	-7.2261	107a	-0.4107	5.83
98a	-7.2261	108a	-0.1186	2.25
100a	-7.1021	107a	-0.4107	2.7

36 singlet∆E (eV): 5.92Osc. strength : 2.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	102a	-2.0883	4.49
94a	-8.6442	103a	-1.7259	1.28
98a	-7.2261	105a	-0.8506	1.14
98a	-7.2261	108a	-0.1186	6.16
98a	-7.2261	109a	0.0983	1.16
99a	-7.1995	105a	-0.8506	3.54
99a	-7.1995	106a	-0.6135	9.96
99a	-7.1995	107a	-0.4107	39.03
99a	-7.1995	108a	-0.1186	18.25
99a	-7.1995	109a	0.0983	2.26

37 singlet∆E (eV): 5.93Osc. strength : 6.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	102a	-2.0883	67.29
93a	-8.8338	103a	-1.7259	2.22
93a	-8.8338	104a	-1.6373	2.87
94a	-8.6442	103a	-1.7259	10.7
99a	-7.1995	107a	-0.4107	3.7
99a	-7.1995	108a	-0.1186	1.54

38 singlet∆E (eV): 5.93Osc. strength : 6.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	105a	-0.8506	3.93
97a	-7.2950	105a	-0.8506	1.81
98a	-7.2261	105a	-0.8506	14
98a	-7.2261	106a	-0.6135	13.36
98a	-7.2261	107a	-0.4107	32.59
98a	-7.2261	108a	-0.1186	7.06
98a	-7.2261	109a	0.0983	2.1
98a	-7.2261	110a	0.1258	5.03
99a	-7.1995	108a	-0.1186	7.39
99a	-7.1995	109a	0.0983	1.26

39 singlet∆E (eV): 5.94Osc. strength : 1.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	102a	-2.0883	2.35
96a	-7.5165	105a	-0.8506	19.8
97a	-7.2950	105a	-0.8506	23.57
97a	-7.2950	106a	-0.6135	7.68
98a	-7.2261	107a	-0.4107	8.18
98a	-7.2261	108a	-0.1186	1.8
98a	-7.2261	110a	0.1258	1.13
100a	-7.1021	106a	-0.6135	10.22
100a	-7.1021	107a	-0.4107	15.24
100a	-7.1021	108a	-0.1186	1.24

40 singlet∆E (eV): 5.98Osc. strength : 4.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	106a	-0.6135	1.96
96a	-7.5165	107a	-0.4107	3.41
96a	-7.5165	110a	0.1258	1.54
97a	-7.2950	106a	-0.6135	14.3
97a	-7.2950	107a	-0.4107	37.47
97a	-7.2950	108a	-0.1186	2.58
97a	-7.2950	110a	0.1258	1.17
100a	-7.1021	106a	-0.6135	2.66
100a	-7.1021	108a	-0.1186	25.86
100a	-7.1021	109a	0.0983	1.74

41 singlet∆E (eV): 6.10Osc. strength : 4.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	105a	-0.8506	6.87
95a	-7.8852	106a	-0.6135	1.27
96a	-7.5165	105a	-0.8506	10.92
96a	-7.5165	107a	-0.4107	1.21
97a	-7.2950	106a	-0.6135	25.68
97a	-7.2950	107a	-0.4107	4.31
98a	-7.2261	106a	-0.6135	6.22
98a	-7.2261	107a	-0.4107	1.85
99a	-7.1995	106a	-0.6135	28.19
99a	-7.1995	107a	-0.4107	3.37

42 singlet∆E (eV): 6.11Osc. strength : 2.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	101a	-2.3938	7.45
91a	-9.4674	102a	-2.0883	2.84
91a	-9.4674	104a	-1.6373	1.13
92a	-9.3976	101a	-2.3938	47.87
92a	-9.3976	102a	-2.0883	19.17
92a	-9.3976	103a	-1.7259	3.34
92a	-9.3976	104a	-1.6373	8.71
93a	-8.8338	103a	-1.7259	1.44
94a	-8.6442	103a	-1.7259	1.49
94a	-8.6442	104a	-1.6373	2.22

43 singlet∆E (eV): 6.11Osc. strength : 3.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	105a	-0.8506	2.17
96a	-7.5165	105a	-0.8506	3.17
97a	-7.2950	106a	-0.6135	17.08
97a	-7.2950	107a	-0.4107	2.18
98a	-7.2261	106a	-0.6135	3.88
99a	-7.1995	106a	-0.6135	58.67
99a	-7.1995	107a	-0.4107	5.76
100a	-7.1021	108a	-0.1186	1.43

44 singlet∆E (eV): 6.13Osc. strength : 2.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2950	106a	-0.6135	10.9
97a	-7.2950	107a	-0.4107	1.54
98a	-7.2261	106a	-0.6135	70.29
98a	-7.2261	107a	-0.4107	9.33

45 singlet∆E (eV): 6.17Osc. strength : 4.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	101a	-2.3938	36.66
91a	-9.4674	102a	-2.0883	22.48
91a	-9.4674	103a	-1.7259	10.31
91a	-9.4674	104a	-1.6373	3.2
92a	-9.3976	101a	-2.3938	3.66
92a	-9.3976	102a	-2.0883	2.7
92a	-9.3976	103a	-1.7259	2.48
93a	-8.8338	103a	-1.7259	3.49
94a	-8.6442	103a	-1.7259	5.42
94a	-8.6442	104a	-1.6373	3.21

46 singlet∆E (eV): 6.20Osc. strength : 7.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	101a	-2.3938	1.37
96a	-7.5165	106a	-0.6135	14.88
96a	-7.5165	107a	-0.4107	17.68
96a	-7.5165	108a	-0.1186	1.97
96a	-7.5165	110a	0.1258	1.41
97a	-7.2950	107a	-0.4107	26.51
97a	-7.2950	110a	0.1258	3.7
100a	-7.1021	107a	-0.4107	3.78
100a	-7.1021	108a	-0.1186	11.15
100a	-7.1021	110a	0.1258	6.91

47 singlet∆E (eV): 6.24Osc. strength : 2.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6442	103a	-1.7259	5.44
95a	-7.8852	105a	-0.8506	19.96
96a	-7.5165	105a	-0.8506	3.77
96a	-7.5165	106a	-0.6135	46.92
96a	-7.5165	107a	-0.4107	7.13
97a	-7.2950	106a	-0.6135	2.97
100a	-7.1021	108a	-0.1186	3.11

48 singlet∆E (eV): 6.28Osc. strength : 6.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	101a	-2.3938	4
91a	-9.4674	102a	-2.0883	1.58
93a	-8.8338	102a	-2.0883	1.81
93a	-8.8338	104a	-1.6373	2.54
94a	-8.6442	103a	-1.7259	42.4
94a	-8.6442	104a	-1.6373	33.26
95a	-7.8852	105a	-0.8506	1.39
96a	-7.5165	106a	-0.6135	1.33
96a	-7.5165	107a	-0.4107	1.17

49 singlet∆E (eV): 6.32Osc. strength : 1.27E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.3976	101a	-2.3938	2.29
93a	-8.8338	102a	-2.0883	3.24
93a	-8.8338	103a	-1.7259	7.72
93a	-8.8338	104a	-1.6373	5.35
94a	-8.6442	102a	-2.0883	1.8
94a	-8.6442	103a	-1.7259	21.8
94a	-8.6442	104a	-1.6373	42.9
96a	-7.5165	106a	-0.6135	2.81
99a	-7.1995	107a	-0.4107	1.09

50 singlet∆E (eV): 6.39Osc. strength : 4.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	107a	-0.4107	16.62
96a	-7.5165	109a	0.0983	1.13
97a	-7.2950	108a	-0.1186	16.99
97a	-7.2950	110a	0.1258	5.95
98a	-7.2261	108a	-0.1186	1.08
100a	-7.1021	107a	-0.4107	6.13
100a	-7.1021	108a	-0.1186	17.77
100a	-7.1021	109a	0.0983	10.35
100a	-7.1021	110a	0.1258	6.97
100a	-7.1021	112a	0.4908	2.36

51 singlet∆E (eV): 6.42Osc. strength : 6.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	101a	-2.3938	1.84
92a	-9.3976	102a	-2.0883	3.67
92a	-9.3976	104a	-1.6373	1.9
93a	-8.8338	102a	-2.0883	1.41
93a	-8.8338	103a	-1.7259	54.56
93a	-8.8338	104a	-1.6373	5.08
94a	-8.6442	104a	-1.6373	6.58
99a	-7.1995	107a	-0.4107	6.85
99a	-7.1995	108a	-0.1186	4.54
99a	-7.1995	110a	0.1258	1

52 singlet∆E (eV): 6.43Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	103a	-1.7259	11.48
98a	-7.2261	107a	-0.4107	6.4
98a	-7.2261	108a	-0.1186	1.67
99a	-7.1995	107a	-0.4107	30.57
99a	-7.1995	108a	-0.1186	33.67
99a	-7.1995	110a	0.1258	3.86
99a	-7.1995	113a	0.5595	1.71
99a	-7.1995	114a	0.6102	1.88

53 singlet∆E (eV): 6.46Osc. strength : 4.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	104a	-1.6373	2.03
96a	-7.5165	107a	-0.4107	8.29
96a	-7.5165	108a	-0.1186	2.65
96a	-7.5165	110a	0.1258	1.06
97a	-7.2950	107a	-0.4107	17.16
97a	-7.2950	108a	-0.1186	3.98
97a	-7.2950	109a	0.0983	7.51
97a	-7.2950	110a	0.1258	1.49
97a	-7.2950	112a	0.4908	3.56
98a	-7.2261	107a	-0.4107	1.5

Warning: Σc²_i < 50 %

54 singlet∆E (eV): 6.48Osc. strength : 3.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	103a	-1.7259	4.2
92a	-9.3976	102a	-2.0883	13.63
92a	-9.3976	103a	-1.7259	6.66
92a	-9.3976	104a	-1.6373	20.25
93a	-8.8338	104a	-1.6373	9.81
96a	-7.5165	107a	-0.4107	1.61
98a	-7.2261	107a	-0.4107	9.74
98a	-7.2261	108a	-0.1186	7.06
98a	-7.2261	109a	0.0983	3.67
98a	-7.2261	110a	0.1258	3.49

55 singlet∆E (eV): 6.50Osc. strength : 6.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	103a	-1.7259	3.94
92a	-9.3976	102a	-2.0883	8.29
92a	-9.3976	103a	-1.7259	4.31
92a	-9.3976	104a	-1.6373	15.78
93a	-8.8338	103a	-1.7259	8.2
98a	-7.2261	107a	-0.4107	16.61
98a	-7.2261	108a	-0.1186	15.8
98a	-7.2261	109a	0.0983	4.57
98a	-7.2261	110a	0.1258	5.45
98a	-7.2261	112a	0.4908	2.95

56 singlet∆E (eV): 6.52Osc. strength : 1.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	102a	-2.0883	33.54
91a	-9.4674	103a	-1.7259	40.93
91a	-9.4674	104a	-1.6373	7.45
92a	-9.3976	103a	-1.7259	9.84
93a	-8.8338	104a	-1.6373	3.1

57 singlet∆E (eV): 6.53Osc. strength : 2.43E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5631	101a	-2.3938	1.39
91a	-9.4674	102a	-2.0883	1.34
91a	-9.4674	104a	-1.6373	1.68
92a	-9.3976	102a	-2.0883	1.54
92a	-9.3976	103a	-1.7259	4.58
92a	-9.3976	104a	-1.6373	5.69
93a	-8.8338	102a	-2.0883	3.54
93a	-8.8338	104a	-1.6373	48.31
94a	-8.6442	101a	-2.3938	1.2
97a	-7.2950	108a	-0.1186	2.49

58 singlet∆E (eV): 6.54Osc. strength : 5.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	104a	-1.6373	9.44
96a	-7.5165	107a	-0.4107	9.25
96a	-7.5165	110a	0.1258	1.5
96a	-7.5165	111a	0.4140	1.24
97a	-7.2950	108a	-0.1186	6.34
97a	-7.2950	111a	0.4140	1.59
100a	-7.1021	107a	-0.4107	1.42
100a	-7.1021	109a	0.0983	51.65
100a	-7.1021	111a	0.4140	3.38

59 singlet∆E (eV): 6.58Osc. strength : 2.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	105a	-0.8506	1.33
96a	-7.5165	106a	-0.6135	1.04
96a	-7.5165	107a	-0.4107	14.07
96a	-7.5165	108a	-0.1186	2.77
96a	-7.5165	112a	0.4908	1.04
97a	-7.2950	108a	-0.1186	39.8
97a	-7.2950	109a	0.0983	4.73
97a	-7.2950	114a	0.6102	1.05
98a	-7.2261	108a	-0.1186	5.2
98a	-7.2261	109a	0.0983	2.05

60 singlet∆E (eV): 6.64Osc. strength : 6.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	107a	-0.4107	1.17
97a	-7.2950	110a	0.1258	2.54
98a	-7.2261	108a	-0.1186	22.9
98a	-7.2261	109a	0.0983	27.31
98a	-7.2261	110a	0.1258	6.74
98a	-7.2261	113a	0.5595	2.61
99a	-7.1995	109a	0.0983	3.7
99a	-7.1995	110a	0.1258	3.13
99a	-7.1995	111a	0.4140	7.63
99a	-7.1995	116a	0.7563	5.39

61 singlet∆E (eV): 6.64Osc. strength : 9.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	104a	-1.6373	3.04
97a	-7.2950	108a	-0.1186	3.49
97a	-7.2950	109a	0.0983	5.28
98a	-7.2261	108a	-0.1186	5.04
98a	-7.2261	109a	0.0983	2.44
98a	-7.2261	110a	0.1258	4.72
98a	-7.2261	111a	0.4140	3.12
98a	-7.2261	115a	0.7413	1.02
99a	-7.1995	108a	-0.1186	6.38
99a	-7.1995	109a	0.0983	29.29

62 singlet∆E (eV): 6.66Osc. strength : 1.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	107a	-0.4107	5.04
96a	-7.5165	109a	0.0983	1.65
97a	-7.2950	109a	0.0983	19.53
97a	-7.2950	110a	0.1258	16.93
99a	-7.1995	109a	0.0983	2.95
99a	-7.1995	111a	0.4140	1.38
99a	-7.1995	116a	0.7563	3.06
100a	-7.1021	108a	-0.1186	2.41
100a	-7.1021	109a	0.0983	2.39
100a	-7.1021	110a	0.1258	7.26

63 singlet∆E (eV): 6.69Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	105a	-0.8506	1.17
95a	-7.8852	106a	-0.6135	5.88
95a	-7.8852	107a	-0.4107	61.66
95a	-7.8852	108a	-0.1186	1.13
95a	-7.8852	109a	0.0983	1.76
95a	-7.8852	110a	0.1258	9.59
96a	-7.5165	108a	-0.1186	2.91
96a	-7.5165	109a	0.0983	1.95
97a	-7.2950	109a	0.0983	1.21
100a	-7.1021	111a	0.4140	2.84

64 singlet∆E (eV): 6.71Osc. strength : 4.89E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	108a	-0.1186	2.37
97a	-7.2950	115a	0.7413	1.59
98a	-7.2261	108a	-0.1186	3.25
98a	-7.2261	110a	0.1258	4.03
98a	-7.2261	111a	0.4140	2.34
98a	-7.2261	112a	0.4908	2.77
98a	-7.2261	113a	0.5595	4.89
98a	-7.2261	114a	0.6102	1.32
98a	-7.2261	115a	0.7413	57.62
98a	-7.2261	116a	0.7563	3.14

65 singlet∆E (eV): 6.72Osc. strength : 2.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	107a	-0.4107	2.3
96a	-7.5165	109a	0.0983	3.83
96a	-7.5165	110a	0.1258	5.41
96a	-7.5165	113a	0.5595	1.33
97a	-7.2950	107a	-0.4107	1.36
97a	-7.2950	108a	-0.1186	9.06
97a	-7.2950	109a	0.0983	15.99
97a	-7.2950	110a	0.1258	20.17
97a	-7.2950	111a	0.4140	2.71
97a	-7.2950	112a	0.4908	1.82

66 singlet∆E (eV): 6.73Osc. strength : 8.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	108a	-0.1186	8.62
97a	-7.2950	109a	0.0983	1.89
97a	-7.2950	110a	0.1258	1.12
98a	-7.2261	115a	0.7413	1.75
98a	-7.2261	116a	0.7563	2.47
99a	-7.1995	108a	-0.1186	3.67
99a	-7.1995	109a	0.0983	7.82
99a	-7.1995	110a	0.1258	5.98
99a	-7.1995	114a	0.6102	2.93
99a	-7.1995	115a	0.7413	1.11

Warning: Σc²_i < 50 %

67 singlet∆E (eV): 6.73Osc. strength : 3.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	105a	-0.8506	1.63
95a	-7.8852	106a	-0.6135	1.65
95a	-7.8852	107a	-0.4107	2.1
96a	-7.5165	108a	-0.1186	36.52
97a	-7.2950	109a	0.0983	1.73
97a	-7.2950	110a	0.1258	1.07
97a	-7.2950	115a	0.7413	1.09
98a	-7.2261	109a	0.0983	1.65
98a	-7.2261	115a	0.7413	1.95
98a	-7.2261	116a	0.7563	1.32

68 singlet∆E (eV): 6.76Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	106a	-0.6135	1.89
95a	-7.8852	107a	-0.4107	2.01
96a	-7.5165	108a	-0.1186	4.01
96a	-7.5165	109a	0.0983	7.94
96a	-7.5165	110a	0.1258	5.78
96a	-7.5165	115a	0.7413	1.65
97a	-7.2950	109a	0.0983	4.41
97a	-7.2950	110a	0.1258	1.29
97a	-7.2950	112a	0.4908	4.77
97a	-7.2950	113a	0.5595	5.48

Warning: Σc²_i < 50 %

69 singlet∆E (eV): 6.79Osc. strength : 9.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	101a	-2.3938	2.41
95a	-7.8852	105a	-0.8506	1.15
95a	-7.8852	106a	-0.6135	9.5
95a	-7.8852	108a	-0.1186	1.78
96a	-7.5165	105a	-0.8506	2.17
96a	-7.5165	106a	-0.6135	1.3
96a	-7.5165	110a	0.1258	1.69
96a	-7.5165	116a	0.7563	3.93
97a	-7.2950	109a	0.0983	4.76
97a	-7.2950	112a	0.4908	1.45

Warning: Σc²_i < 50 %

70 singlet∆E (eV): 6.79Osc. strength : 8.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	101a	-2.3938	2.49
95a	-7.8852	105a	-0.8506	1.29
95a	-7.8852	106a	-0.6135	5.97
95a	-7.8852	108a	-0.1186	1.16
96a	-7.5165	105a	-0.8506	1.39
98a	-7.2261	110a	0.1258	5.86
99a	-7.1995	108a	-0.1186	4.75
99a	-7.1995	109a	0.0983	10.89
99a	-7.1995	110a	0.1258	35.95
99a	-7.1995	111a	0.4140	1.91

71 singlet∆E (eV): 6.80Osc. strength : 1.13E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	101a	-2.3938	4.22
95a	-7.8852	105a	-0.8506	1.51
95a	-7.8852	106a	-0.6135	9.6
95a	-7.8852	108a	-0.1186	1.47
96a	-7.5165	105a	-0.8506	1.92
96a	-7.5165	106a	-0.6135	1.28
96a	-7.5165	107a	-0.4107	3.11
96a	-7.5165	108a	-0.1186	1.41
96a	-7.5165	110a	0.1258	1.02
96a	-7.5165	115a	0.7413	1.23

Warning: Σc²_i < 50 %

72 singlet∆E (eV): 6.81Osc. strength : 8.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	101a	-2.3938	3.37
95a	-7.8852	106a	-0.6135	6.22
95a	-7.8852	108a	-0.1186	1.49
96a	-7.5165	105a	-0.8506	1.4
96a	-7.5165	108a	-0.1186	9.28
97a	-7.2950	109a	0.0983	3.11
97a	-7.2950	115a	0.7413	1.12
98a	-7.2261	108a	-0.1186	1.69
98a	-7.2261	109a	0.0983	13.33
98a	-7.2261	110a	0.1258	23.58

73 singlet∆E (eV): 6.85Osc. strength : 3.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	101a	-2.3938	1.08
96a	-7.5165	108a	-0.1186	1.64
96a	-7.5165	109a	0.0983	8.24
96a	-7.5165	110a	0.1258	1.16
96a	-7.5165	115a	0.7413	1.89
96a	-7.5165	116a	0.7563	1.1
97a	-7.2950	110a	0.1258	11.53
97a	-7.2950	111a	0.4140	1.42
97a	-7.2950	115a	0.7413	10.52
97a	-7.2950	116a	0.7563	1.98

Warning: Σc²_i < 50 %

74 singlet∆E (eV): 6.87Osc. strength : 6.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	101a	-2.3938	82.59
95a	-7.8852	106a	-0.6135	5.72
95a	-7.8852	108a	-0.1186	2.19
96a	-7.5165	105a	-0.8506	1.05

75 singlet∆E (eV): 6.91Osc. strength : 2.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	109a	0.0983	1.11
96a	-7.5165	110a	0.1258	24.73
97a	-7.2950	109a	0.0983	9.52
97a	-7.2950	111a	0.4140	1.36
97a	-7.2950	112a	0.4908	2.29
97a	-7.2950	115a	0.7413	3.73
100a	-7.1021	111a	0.4140	13.84
100a	-7.1021	112a	0.4908	5.41
100a	-7.1021	113a	0.5595	14.86
100a	-7.1021	114a	0.6102	1.29

76 singlet∆E (eV): 6.96Osc. strength : 1.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	108a	-0.1186	8.69
97a	-7.2950	108a	-0.1186	1.94
97a	-7.2950	115a	0.7413	4.62
97a	-7.2950	118a	0.8871	1.5
100a	-7.1021	107a	-0.4107	1.13
100a	-7.1021	112a	0.4908	40.2
100a	-7.1021	113a	0.5595	1.83
100a	-7.1021	114a	0.6102	17.39
100a	-7.1021	115a	0.7413	4.27
100a	-7.1021	117a	0.8509	1.44

77 singlet∆E (eV): 6.97Osc. strength : 8.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	103a	-1.7259	11.6
91a	-9.4674	104a	-1.6373	1.76
92a	-9.3976	103a	-1.7259	52.53
92a	-9.3976	104a	-1.6373	31.9

78 singlet∆E (eV): 6.99Osc. strength : 9.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	109a	0.0983	23.99
96a	-7.5165	110a	0.1258	12.66
96a	-7.5165	111a	0.4140	2.18
97a	-7.2950	109a	0.0983	1.15
97a	-7.2950	111a	0.4140	6.42
97a	-7.2950	112a	0.4908	4.55
97a	-7.2950	113a	0.5595	5.47
98a	-7.2261	111a	0.4140	1.23
100a	-7.1021	109a	0.0983	1.33
100a	-7.1021	110a	0.1258	1.91

79 singlet∆E (eV): 7.01Osc. strength : 7.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6442	105a	-0.8506	2.55
95a	-7.8852	105a	-0.8506	1.97
97a	-7.2950	110a	0.1258	1.88
98a	-7.2261	108a	-0.1186	2.86
98a	-7.2261	109a	0.0983	8.29
98a	-7.2261	110a	0.1258	6.22
98a	-7.2261	111a	0.4140	5.86
98a	-7.2261	112a	0.4908	34.91
98a	-7.2261	113a	0.5595	1.95
98a	-7.2261	114a	0.6102	2.67

80 singlet∆E (eV): 7.02Osc. strength : 3.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6442	105a	-0.8506	2.53
97a	-7.2950	109a	0.0983	1.07
97a	-7.2950	111a	0.4140	2.37
97a	-7.2950	112a	0.4908	1.93
98a	-7.2261	109a	0.0983	1.05
98a	-7.2261	111a	0.4140	2.25
98a	-7.2261	112a	0.4908	1.68
98a	-7.2261	114a	0.6102	1.96
99a	-7.1995	109a	0.0983	16.58
99a	-7.1995	111a	0.4140	34.8

81 singlet∆E (eV): 7.03Osc. strength : 2.13E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	105a	-0.8506	2.15
94a	-8.6442	105a	-0.8506	43.73
95a	-7.8852	105a	-0.8506	11.14
95a	-7.8852	106a	-0.6135	1.29
95a	-7.8852	107a	-0.4107	1.09
96a	-7.5165	106a	-0.6135	4.11
97a	-7.2950	106a	-0.6135	1.25
98a	-7.2261	112a	0.4908	3.5
99a	-7.1995	111a	0.4140	1.38
100a	-7.1021	113a	0.5595	1.14

82 singlet∆E (eV): 7.05Osc. strength : 1.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6442	105a	-0.8506	12.24
96a	-7.5165	109a	0.0983	3.84
96a	-7.5165	110a	0.1258	5.46
97a	-7.2950	109a	0.0983	1.58
97a	-7.2950	110a	0.1258	1.44
97a	-7.2950	111a	0.4140	5.76
97a	-7.2950	112a	0.4908	5.69
97a	-7.2950	114a	0.6102	2.4
97a	-7.2950	115a	0.7413	1.45
98a	-7.2261	111a	0.4140	1.75

Warning: Σc²_i < 50 %

83 singlet∆E (eV): 7.07Osc. strength : 5.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	103a	-1.7259	10.12
91a	-9.4674	104a	-1.6373	79.4
92a	-9.3976	103a	-1.7259	2.7
92a	-9.3976	104a	-1.6373	4.77

84 singlet∆E (eV): 7.09Osc. strength : 1.09E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	102a	-2.0883	2.7
93a	-8.8338	105a	-0.8506	1.18
94a	-8.6442	105a	-0.8506	12.71
95a	-7.8852	105a	-0.8506	3.79
95a	-7.8852	106a	-0.6135	1.51
95a	-7.8852	108a	-0.1186	3.33
96a	-7.5165	106a	-0.6135	1.64
96a	-7.5165	111a	0.4140	2.18
97a	-7.2950	111a	0.4140	7.69
97a	-7.2950	112a	0.4908	3.01

Warning: Σc²_i < 50 %

85 singlet∆E (eV): 7.09Osc. strength : 4.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6442	105a	-0.8506	3.41
95a	-7.8852	105a	-0.8506	1.17
95a	-7.8852	108a	-0.1186	1.94
96a	-7.5165	109a	0.0983	2.71
96a	-7.5165	111a	0.4140	1.96
97a	-7.2950	109a	0.0983	1.63
97a	-7.2950	111a	0.4140	15.7
97a	-7.2950	114a	0.6102	1.1
98a	-7.2261	111a	0.4140	5.03
99a	-7.1995	108a	-0.1186	1.67

Warning: Σc²_i < 50 %

86 singlet∆E (eV): 7.09Osc. strength : 2.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6442	105a	-0.8506	3.53
95a	-7.8852	105a	-0.8506	1.3
95a	-7.8852	107a	-0.4107	1.14
96a	-7.5165	108a	-0.1186	1.88
96a	-7.5165	109a	0.0983	9.92
96a	-7.5165	110a	0.1258	9.31
96a	-7.5165	112a	0.4908	1.23
97a	-7.2950	109a	0.0983	1.38
97a	-7.2950	110a	0.1258	4.33
97a	-7.2950	112a	0.4908	1.7

Warning: Σc²_i < 50 %

87 singlet∆E (eV): 7.10Osc. strength : 2.12E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	102a	-2.0883	5.6
93a	-8.8338	105a	-0.8506	3.61
94a	-8.6442	105a	-0.8506	8.12
95a	-7.8852	105a	-0.8506	6.02
95a	-7.8852	106a	-0.6135	1.27
95a	-7.8852	108a	-0.1186	3.4
96a	-7.5165	106a	-0.6135	2.36
96a	-7.5165	109a	0.0983	9.17
96a	-7.5165	111a	0.4140	1.39
97a	-7.2950	111a	0.4140	11.17

88 singlet∆E (eV): 7.12Osc. strength : 1.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	102a	-2.0883	5.78
93a	-8.8338	105a	-0.8506	2.13
95a	-7.8852	108a	-0.1186	7.92
95a	-7.8852	110a	0.1258	1.26
96a	-7.5165	108a	-0.1186	2.63
96a	-7.5165	109a	0.0983	3.28
96a	-7.5165	110a	0.1258	4.38
96a	-7.5165	112a	0.4908	1.02
96a	-7.5165	114a	0.6102	1.25
96a	-7.5165	118a	0.8871	1.04

Warning: Σc²_i < 50 %

89 singlet∆E (eV): 7.14Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	108a	-0.1186	2
97a	-7.2950	111a	0.4140	14.04
97a	-7.2950	114a	0.6102	2.78
98a	-7.2261	108a	-0.1186	1.29
98a	-7.2261	109a	0.0983	3.41
98a	-7.2261	111a	0.4140	26.89
98a	-7.2261	112a	0.4908	2.24
98a	-7.2261	114a	0.6102	14.6
98a	-7.2261	118a	0.8871	1.87
98a	-7.2261	119a	1.0167	1.28

90 singlet∆E (eV): 7.14Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2261	111a	0.4140	3.55
98a	-7.2261	113a	0.5595	4.92
98a	-7.2261	114a	0.6102	1.27
98a	-7.2261	119a	1.0167	1.32
99a	-7.1995	109a	0.0983	3.12
99a	-7.1995	110a	0.1258	7.77
99a	-7.1995	113a	0.5595	46.37
99a	-7.1995	114a	0.6102	1.82
99a	-7.1995	115a	0.7413	1.87
99a	-7.1995	116a	0.7563	1.03

91 singlet∆E (eV): 7.15Osc. strength : 3.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	102a	-2.0883	75.87
93a	-8.8338	105a	-0.8506	4.44
95a	-7.8852	105a	-0.8506	2.01
95a	-7.8852	108a	-0.1186	6.93
95a	-7.8852	110a	0.1258	1.21
96a	-7.5165	106a	-0.6135	1.05

92 singlet∆E (eV): 7.17Osc. strength : 2.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	102a	-2.0883	2.43
93a	-8.8338	105a	-0.8506	2.89
94a	-8.6442	105a	-0.8506	3.22
95a	-7.8852	105a	-0.8506	2.43
95a	-7.8852	106a	-0.6135	3.85
95a	-7.8852	107a	-0.4107	8.19
95a	-7.8852	108a	-0.1186	36.77
95a	-7.8852	110a	0.1258	10.07
95a	-7.8852	112a	0.4908	2.4
96a	-7.5165	105a	-0.8506	1.8

93 singlet∆E (eV): 7.20Osc. strength : 9.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	105a	-0.8506	68.77
94a	-8.6442	106a	-0.6135	6.23
95a	-7.8852	105a	-0.8506	2.78
96a	-7.5165	106a	-0.6135	1.43
96a	-7.5165	113a	0.5595	1.41
97a	-7.2950	113a	0.5595	2.67

94 singlet∆E (eV): 7.20Osc. strength : 1.31E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6442	107a	-0.4107	1.01
96a	-7.5165	110a	0.1258	3.37
96a	-7.5165	111a	0.4140	5.42
96a	-7.5165	112a	0.4908	3.89
96a	-7.5165	113a	0.5595	6.94
97a	-7.2950	109a	0.0983	1.34
97a	-7.2950	114a	0.6102	11
97a	-7.2950	118a	0.8871	6.39
97a	-7.2950	119a	1.0167	1.28
98a	-7.2261	114a	0.6102	1.99

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 7.23Osc. strength : 7.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	105a	-0.8506	3.13
95a	-7.8852	105a	-0.8506	2.03
95a	-7.8852	106a	-0.6135	1.17
95a	-7.8852	107a	-0.4107	1.64
95a	-7.8852	108a	-0.1186	4.24
95a	-7.8852	109a	0.0983	14.32
95a	-7.8852	110a	0.1258	13.19
95a	-7.8852	111a	0.4140	1.09
95a	-7.8852	113a	0.5595	2.68
96a	-7.5165	109a	0.0983	3.86

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 7.24Osc. strength : 2.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	107a	-0.4107	3.41
95a	-7.8852	108a	-0.1186	4.77
95a	-7.8852	109a	0.0983	12.98
95a	-7.8852	110a	0.1258	15.13
95a	-7.8852	113a	0.5595	2.19
96a	-7.5165	109a	0.0983	1.18
96a	-7.5165	113a	0.5595	2.06
97a	-7.2950	113a	0.5595	5.18
97a	-7.2950	114a	0.6102	1.87
98a	-7.2261	110a	0.1258	2.57

97 singlet∆E (eV): 7.24Osc. strength : 7.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	108a	-0.1186	3.54
95a	-7.8852	109a	0.0983	2.24
95a	-7.8852	110a	0.1258	5.99
96a	-7.5165	111a	0.4140	6.64
96a	-7.5165	113a	0.5595	1.5
97a	-7.2950	110a	0.1258	1.07
97a	-7.2950	112a	0.4908	3.63
97a	-7.2950	113a	0.5595	6.98
97a	-7.2950	117a	0.8509	6.29
98a	-7.2261	110a	0.1258	4.01

Warning: Σc²_i < 50 %

98 singlet∆E (eV): 7.27Osc. strength : 2.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	105a	-0.8506	4.77
93a	-8.8338	106a	-0.6135	6.2
94a	-8.6442	106a	-0.6135	76.06
94a	-8.6442	107a	-0.4107	1.03
95a	-7.8852	109a	0.0983	3.21

99 singlet∆E (eV): 7.27Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	109a	0.0983	1.03
96a	-7.5165	111a	0.4140	11.5
96a	-7.5165	112a	0.4908	1.26
96a	-7.5165	113a	0.5595	2.86
96a	-7.5165	114a	0.6102	1.08
97a	-7.2950	111a	0.4140	3.3
97a	-7.2950	113a	0.5595	1.37
98a	-7.2261	112a	0.4908	4.17
98a	-7.2261	114a	0.6102	3.3
98a	-7.2261	117a	0.8509	2.29

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 7.28Osc. strength : 2.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	111a	0.4140	26.29
96a	-7.5165	112a	0.4908	3.34
96a	-7.5165	114a	0.6102	1.34
97a	-7.2950	111a	0.4140	2.25
97a	-7.2950	113a	0.5595	1.33
97a	-7.2950	114a	0.6102	4.33
97a	-7.2950	117a	0.8509	2.36
98a	-7.2261	110a	0.1258	1.35
98a	-7.2261	111a	0.4140	4.2
99a	-7.1995	112a	0.4908	14.85

101 singlet∆E (eV): 7.28Osc. strength : 7.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	109a	0.0983	1.35
96a	-7.5165	111a	0.4140	1.52
96a	-7.5165	112a	0.4908	2.5
96a	-7.5165	113a	0.5595	1.13
96a	-7.5165	118a	0.8871	1.02
97a	-7.2950	111a	0.4140	8.12
97a	-7.2950	112a	0.4908	1.14
97a	-7.2950	114a	0.6102	27.86
97a	-7.2950	117a	0.8509	1.98
98a	-7.2261	113a	0.5595	3.43

102 singlet∆E (eV): 7.31Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	101a	-2.3938	1.43
87a	-10.7040	101a	-2.3938	14.81
89a	-10.5188	101a	-2.3938	73.27
98a	-7.2261	117a	0.8509	1

103 singlet∆E (eV): 7.31Osc. strength : 9.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5188	101a	-2.3938	2.27
97a	-7.2950	113a	0.5595	1.75
97a	-7.2950	114a	0.6102	2.32
98a	-7.2261	109a	0.0983	1.86
98a	-7.2261	111a	0.4140	2.34
98a	-7.2261	112a	0.4908	1.53
98a	-7.2261	114a	0.6102	13.83
98a	-7.2261	117a	0.8509	38.17
98a	-7.2261	118a	0.8871	13.78
98a	-7.2261	124a	1.5518	1.43

104 singlet∆E (eV): 7.34Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	110a	0.1258	2.36
96a	-7.5165	111a	0.4140	3.88
96a	-7.5165	112a	0.4908	12.04
96a	-7.5165	113a	0.5595	1.59
96a	-7.5165	114a	0.6102	4.02
97a	-7.2950	113a	0.5595	6.53
97a	-7.2950	117a	0.8509	5.19
98a	-7.2261	113a	0.5595	4.12
98a	-7.2261	114a	0.6102	1.71
99a	-7.1995	114a	0.6102	2.04

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 7.37Osc. strength : 6.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	112a	0.4908	1.01
96a	-7.5165	114a	0.6102	1.12
97a	-7.2950	113a	0.5595	14.74
97a	-7.2950	117a	0.8509	2.17
98a	-7.2261	111a	0.4140	2.21
98a	-7.2261	113a	0.5595	34.01
98a	-7.2261	114a	0.6102	6.56
98a	-7.2261	115a	0.7413	1.48
98a	-7.2261	117a	0.8509	6.17
98a	-7.2261	119a	1.0167	2.34

106 singlet∆E (eV): 7.38Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	106a	-0.6135	29.65
94a	-8.6442	107a	-0.4107	27.76
95a	-7.8852	109a	0.0983	1.09
96a	-7.5165	112a	0.4908	1.25
96a	-7.5165	113a	0.5595	2.89
97a	-7.2950	113a	0.5595	2.28
97a	-7.2950	117a	0.8509	1.25
98a	-7.2261	113a	0.5595	3.75
98a	-7.2261	114a	0.6102	1.24
99a	-7.1995	117a	0.8509	2.8

107 singlet∆E (eV): 7.39Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	106a	-0.6135	7.58
94a	-8.6442	107a	-0.4107	5.56
95a	-7.8852	109a	0.0983	2.42
95a	-7.8852	110a	0.1258	1.09
96a	-7.5165	111a	0.4140	1.34
96a	-7.5165	113a	0.5595	3.06
98a	-7.2261	113a	0.5595	6.26
98a	-7.2261	114a	0.6102	2.46
99a	-7.1995	110a	0.1258	1.77
99a	-7.1995	112a	0.4908	9.33

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 7.40Osc. strength : 5.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5631	101a	-2.3938	1.82
93a	-8.8338	106a	-0.6135	1.88
94a	-8.6442	106a	-0.6135	3.85
94a	-8.6442	107a	-0.4107	19.25
95a	-7.8852	106a	-0.6135	1.05
95a	-7.8852	108a	-0.1186	3.87
95a	-7.8852	109a	0.0983	22.94
95a	-7.8852	110a	0.1258	16.56
95a	-7.8852	113a	0.5595	1.49
96a	-7.5165	112a	0.4908	5.33

109 singlet∆E (eV): 7.40Osc. strength : 2.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5631	101a	-2.3938	1.58
93a	-8.8338	106a	-0.6135	1.16
95a	-7.8852	109a	0.0983	3.2
95a	-7.8852	110a	0.1258	1.01
96a	-7.5165	111a	0.4140	2.77
96a	-7.5165	112a	0.4908	19.25
96a	-7.5165	113a	0.5595	1.95
96a	-7.5165	114a	0.6102	3.33
97a	-7.2950	113a	0.5595	1.38
97a	-7.2950	114a	0.6102	7

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 7.41Osc. strength : 7.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	101a	-2.3938	4.6
88a	-10.5631	101a	-2.3938	3.7
94a	-8.6442	107a	-0.4107	10.79
96a	-7.5165	111a	0.4140	1.7
96a	-7.5165	112a	0.4908	5.92
96a	-7.5165	113a	0.5595	14.87
96a	-7.5165	114a	0.6102	5.4
96a	-7.5165	116a	0.7563	1.09
96a	-7.5165	117a	0.8509	1.03
97a	-7.2950	111a	0.4140	1.02

111 singlet∆E (eV): 7.42Osc. strength : 3.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	101a	-2.3938	9.4
88a	-10.5631	101a	-2.3938	4.04
89a	-10.5188	101a	-2.3938	2.5
90a	-10.0244	105a	-0.8506	1.01
93a	-8.8338	106a	-0.6135	27.34
94a	-8.6442	107a	-0.4107	11.05
95a	-7.8852	108a	-0.1186	1.73
95a	-7.8852	109a	0.0983	10.65
95a	-7.8852	110a	0.1258	7.21
95a	-7.8852	111a	0.4140	1.01

112 singlet∆E (eV): 7.43Osc. strength : 2.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	101a	-2.3938	2.63
87a	-10.7040	101a	-2.3938	6.71
88a	-10.5631	101a	-2.3938	43.73
88a	-10.5631	102a	-2.0883	2.3
89a	-10.5188	101a	-2.3938	3.12
93a	-8.8338	106a	-0.6135	13.34
94a	-8.6442	107a	-0.4107	5.98
96a	-7.5165	111a	0.4140	1.5
96a	-7.5165	114a	0.6102	1.39
97a	-7.2950	117a	0.8509	2.46

113 singlet∆E (eV): 7.45Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	101a	-2.3938	3.93
88a	-10.5631	101a	-2.3938	4.55
94a	-8.6442	107a	-0.4107	1.75
96a	-7.5165	111a	0.4140	3.36
96a	-7.5165	112a	0.4908	2.72
96a	-7.5165	113a	0.5595	2.34
96a	-7.5165	114a	0.6102	6.78
96a	-7.5165	117a	0.8509	2.17
97a	-7.2950	113a	0.5595	1.01
97a	-7.2950	114a	0.6102	4.03

Warning: Σc²_i < 50 %

114 singlet∆E (eV): 7.48Osc. strength : 2.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	101a	-2.3938	5.77
88a	-10.5631	101a	-2.3938	3.17
89a	-10.5188	102a	-2.0883	1.6
96a	-7.5165	112a	0.4908	9.21
96a	-7.5165	113a	0.5595	4.5
96a	-7.5165	114a	0.6102	10.16
96a	-7.5165	118a	0.8871	4.33
96a	-7.5165	119a	1.0167	1.12
97a	-7.2950	113a	0.5595	5.88
97a	-7.2950	114a	0.6102	1.08

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 7.48Osc. strength : 3.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	101a	-2.3938	35.61
88a	-10.5631	101a	-2.3938	13.29
89a	-10.5188	101a	-2.3938	5.49
89a	-10.5188	102a	-2.0883	9.84
93a	-8.8338	106a	-0.6135	3.38
93a	-8.8338	107a	-0.4107	1.96
94a	-8.6442	107a	-0.4107	1.39
95a	-7.8852	110a	0.1258	1.27
96a	-7.5165	112a	0.4908	2.61
96a	-7.5165	114a	0.6102	4.61

116 singlet∆E (eV): 7.49Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.5165	114a	0.6102	4.03
96a	-7.5165	118a	0.8871	1.35
97a	-7.2950	115a	0.7413	20.81
97a	-7.2950	116a	0.7563	1.1
97a	-7.2950	118a	0.8871	10.93
97a	-7.2950	120a	1.1213	1.25
100a	-7.1021	115a	0.7413	28.74
100a	-7.1021	116a	0.7563	2.26
100a	-7.1021	118a	0.8871	9.37
100a	-7.1021	120a	1.1213	2.23

117 singlet∆E (eV): 7.54Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5188	102a	-2.0883	2.01
93a	-8.8338	107a	-0.4107	67.24
94a	-8.6442	108a	-0.1186	10.18
94a	-8.6442	109a	0.0983	2.42
97a	-7.2950	117a	0.8509	1.7
100a	-7.1021	119a	1.0167	1.04

118 singlet∆E (eV): 7.54Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5188	102a	-2.0883	1.66
90a	-10.0244	103a	-1.7259	20.34
90a	-10.0244	105a	-0.8506	52.92
91a	-9.4674	105a	-0.8506	5.05
92a	-9.3976	105a	-0.8506	2.46
95a	-7.8852	111a	0.4140	4.94

119 singlet∆E (eV): 7.55Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	111a	0.4140	2.8
96a	-7.5165	110a	0.1258	1.13
96a	-7.5165	111a	0.4140	3.6
96a	-7.5165	112a	0.4908	1.95
96a	-7.5165	113a	0.5595	2.53
96a	-7.5165	114a	0.6102	12.81
96a	-7.5165	115a	0.7413	1.36
96a	-7.5165	116a	0.7563	3.08
97a	-7.2950	114a	0.6102	1.67
97a	-7.2950	116a	0.7563	1.16

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 7.56Osc. strength : 3.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	103a	-1.7259	2.28
90a	-10.0244	105a	-0.8506	2.03
93a	-8.8338	107a	-0.4107	2.92
95a	-7.8852	111a	0.4140	25.75
95a	-7.8852	113a	0.5595	4.01
95a	-7.8852	114a	0.6102	2.86
95a	-7.8852	115a	0.7413	2.47
95a	-7.8852	119a	1.0167	1.71
96a	-7.5165	111a	0.4140	1.67
96a	-7.5165	113a	0.5595	5.55

121 singlet∆E (eV): 7.57Osc. strength : 1.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	111a	0.4140	11.57
95a	-7.8852	113a	0.5595	1.45
95a	-7.8852	114a	0.6102	1.21
96a	-7.5165	113a	0.5595	2.91
98a	-7.2261	113a	0.5595	1.85
98a	-7.2261	114a	0.6102	1.07
98a	-7.2261	115a	0.7413	1.52
98a	-7.2261	117a	0.8509	2.6
98a	-7.2261	118a	0.8871	2.09
99a	-7.1995	113a	0.5595	4.18

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 7.57Osc. strength : 2.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	102a	-2.0883	2
89a	-10.5188	102a	-2.0883	3.16
95a	-7.8852	111a	0.4140	11.38
95a	-7.8852	113a	0.5595	1.08
95a	-7.8852	114a	0.6102	1.32
96a	-7.5165	113a	0.5595	6.89
97a	-7.2950	115a	0.7413	1.74
97a	-7.2950	117a	0.8509	4.15
97a	-7.2950	118a	0.8871	4.4
98a	-7.2261	115a	0.7413	2.86

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 7.58Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	102a	-2.0883	1.09
89a	-10.5188	102a	-2.0883	2.73
96a	-7.5165	114a	0.6102	4.2
97a	-7.2950	113a	0.5595	1.7
97a	-7.2950	115a	0.7413	2.95
97a	-7.2950	116a	0.7563	9.01
97a	-7.2950	117a	0.8509	1.02
97a	-7.2950	118a	0.8871	1.82
97a	-7.2950	119a	1.0167	4.9
98a	-7.2261	112a	0.4908	1.24

Warning: Σc²_i < 50 %

124 singlet∆E (eV): 7.59Osc. strength : 4.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	1.29
87a	-10.7040	101a	-2.3938	2.73
87a	-10.7040	102a	-2.0883	10.56
88a	-10.5631	101a	-2.3938	1.53
88a	-10.5631	102a	-2.0883	1.91
89a	-10.5188	102a	-2.0883	39.33
90a	-10.0244	103a	-1.7259	1.3
90a	-10.0244	105a	-0.8506	6.29
95a	-7.8852	111a	0.4140	3.02
96a	-7.5165	114a	0.6102	1.18

125 singlet∆E (eV): 7.59Osc. strength : 9.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	102a	-2.0883	2.07
89a	-10.5188	102a	-2.0883	10.02
96a	-7.5165	112a	0.4908	1.27
96a	-7.5165	113a	0.5595	1.18
97a	-7.2950	116a	0.7563	11.69
97a	-7.2950	117a	0.8509	4.91
97a	-7.2950	118a	0.8871	11.21
98a	-7.2261	113a	0.5595	3.24
98a	-7.2261	114a	0.6102	2.2
98a	-7.2261	115a	0.7413	3.33

126 singlet∆E (eV): 7.60Osc. strength : 7.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.2261	115a	0.7413	2.06
98a	-7.2261	118a	0.8871	11.25
99a	-7.1995	114a	0.6102	5.12
99a	-7.1995	115a	0.7413	18.8
99a	-7.1995	116a	0.7563	4.48
99a	-7.1995	117a	0.8509	4.79
99a	-7.1995	118a	0.8871	41.64
99a	-7.1995	121a	1.3127	4

127 singlet∆E (eV): 7.61Osc. strength : 7.60E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2950	116a	0.7563	21.01
97a	-7.2950	118a	0.8871	4.19
97a	-7.2950	119a	1.0167	3.58
98a	-7.2261	113a	0.5595	1.51
98a	-7.2261	115a	0.7413	3.6
98a	-7.2261	116a	0.7563	29.99
98a	-7.2261	119a	1.0167	6.62
98a	-7.2261	123a	1.4902	1.74
99a	-7.1995	116a	0.7563	1.31
100a	-7.1021	116a	0.7563	3.69

128 singlet∆E (eV): 7.64Osc. strength : 2.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	102a	-2.0883	3.09
89a	-10.5188	102a	-2.0883	2.69
90a	-10.0244	103a	-1.7259	55.94
90a	-10.0244	105a	-0.8506	15.6
90a	-10.0244	106a	-0.6135	5
91a	-9.4674	105a	-0.8506	2
92a	-9.3976	105a	-0.8506	1.05
97a	-7.2950	116a	0.7563	2.87
100a	-7.1021	121a	1.3127	1.11

129 singlet∆E (eV): 7.64Osc. strength : 7.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	102a	-2.0883	1.09
88a	-10.5631	102a	-2.0883	2.06
96a	-7.5165	117a	0.8509	1.53
97a	-7.2950	116a	0.7563	1.6
98a	-7.2261	116a	0.7563	1.43
98a	-7.2261	121a	1.3127	1.46
99a	-7.1995	113a	0.5595	4.87
99a	-7.1995	114a	0.6102	5.29
99a	-7.1995	119a	1.0167	45.97
99a	-7.1995	121a	1.3127	11.61

130 singlet∆E (eV): 7.65Osc. strength : 1.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	102a	-2.0883	2.94
88a	-10.5631	102a	-2.0883	12.33
88a	-10.5631	103a	-1.7259	1.08
96a	-7.5165	111a	0.4140	2.01
96a	-7.5165	113a	0.5595	1.59
96a	-7.5165	114a	0.6102	3.86
96a	-7.5165	116a	0.7563	1.95
96a	-7.5165	117a	0.8509	1.25
97a	-7.2950	114a	0.6102	1.33
97a	-7.2950	116a	0.7563	10.28

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 7.65Osc. strength : 4.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	102a	-2.0883	2.18
88a	-10.5631	101a	-2.3938	2.46
88a	-10.5631	102a	-2.0883	40.97
89a	-10.5188	102a	-2.0883	6.72
96a	-7.5165	113a	0.5595	3.25
96a	-7.5165	114a	0.6102	2.53
96a	-7.5165	118a	0.8871	1.3
97a	-7.2950	120a	1.1213	1.62
98a	-7.2261	116a	0.7563	2.02
98a	-7.2261	119a	1.0167	2.46

132 singlet∆E (eV): 7.65Osc. strength : 5.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8852	112a	0.4908	3.87
97a	-7.2950	112a	0.4908	1.72
97a	-7.2950	115a	0.7413	1.04
97a	-7.2950	116a	0.7563	2.6
97a	-7.2950	118a	0.8871	1.16
97a	-7.2950	119a	1.0167	5.89
98a	-7.2261	114a	0.6102	2.33
98a	-7.2261	116a	0.7563	11.49
98a	-7.2261	119a	1.0167	23.43
98a	-7.2261	122a	1.3625	1.66

133 singlet∆E (eV): 7.66Osc. strength : 1.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	102a	-2.0883	1.85
88a	-10.5631	102a	-2.0883	5.07
95a	-7.8852	112a	0.4908	6.19
95a	-7.8852	114a	0.6102	1.05
96a	-7.5165	113a	0.5595	1.52
96a	-7.5165	116a	0.7563	1.93
97a	-7.2950	112a	0.4908	1.29
97a	-7.2950	116a	0.7563	2.3
97a	-7.2950	119a	1.0167	6.72
98a	-7.2261	114a	0.6102	1.68

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 7.67Osc. strength : 1.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	106a	-0.6135	1.16
95a	-7.8852	108a	-0.1186	2.63
95a	-7.8852	109a	0.0983	1.32
95a	-7.8852	110a	0.1258	1.16
95a	-7.8852	112a	0.4908	47.47
95a	-7.8852	113a	0.5595	3.05
95a	-7.8852	114a	0.6102	4.84
95a	-7.8852	118a	0.8871	1.91
96a	-7.5165	116a	0.7563	1.68
97a	-7.2950	119a	1.0167	1.01

135 singlet∆E (eV): 7.68Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5631	102a	-2.0883	4.34
90a	-10.0244	103a	-1.7259	4.5
90a	-10.0244	104a	-1.6373	5.1
95a	-7.8852	112a	0.4908	6.28
95a	-7.8852	113a	0.5595	1.86
96a	-7.5165	114a	0.6102	2.39
96a	-7.5165	116a	0.7563	1
97a	-7.2950	116a	0.7563	6.12
97a	-7.2950	118a	0.8871	1.95
97a	-7.2950	119a	1.0167	7.75

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 7.71Osc. strength : 6.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	103a	-1.7259	2.19
90a	-10.0244	104a	-1.6373	37.5
90a	-10.0244	106a	-0.6135	9.76
91a	-9.4674	106a	-0.6135	1.05
95a	-7.8852	112a	0.4908	3.35
95a	-7.8852	113a	0.5595	1.54
96a	-7.5165	114a	0.6102	1.86
96a	-7.5165	116a	0.7563	4.47
96a	-7.5165	117a	0.8509	12.31
96a	-7.5165	118a	0.8871	4.19

137 singlet∆E (eV): 7.72Osc. strength : 1.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	102a	-2.0883	4.14
90a	-10.0244	103a	-1.7259	1.23
90a	-10.0244	104a	-1.6373	14.84
90a	-10.0244	106a	-0.6135	5.69
95a	-7.8852	113a	0.5595	3.11
96a	-7.5165	113a	0.5595	1.11
96a	-7.5165	116a	0.7563	2.94
96a	-7.5165	117a	0.8509	11.34
96a	-7.5165	118a	0.8871	15.65
97a	-7.2950	118a	0.8871	2.29

138 singlet∆E (eV): 7.73Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	105a	-0.8506	4.93
95a	-7.8852	109a	0.0983	6.11
95a	-7.8852	111a	0.4140	8.33
95a	-7.8852	112a	0.4908	4.9
95a	-7.8852	113a	0.5595	47.82
95a	-7.8852	114a	0.6102	4.17
95a	-7.8852	115a	0.7413	1.68
95a	-7.8852	118a	0.8871	1.97
96a	-7.5165	118a	0.8871	1.12
100a	-7.1021	122a	1.3625	1.38

139 singlet∆E (eV): 7.74Osc. strength : 2.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	104a	-1.6373	1.63
95a	-7.8852	113a	0.5595	1.5
96a	-7.5165	115a	0.7413	1.9
96a	-7.5165	116a	0.7563	4.53
96a	-7.5165	117a	0.8509	28.57
96a	-7.5165	118a	0.8871	4.65
96a	-7.5165	119a	1.0167	1.46
96a	-7.5165	120a	1.1213	2.64
97a	-7.2950	116a	0.7563	2.37
97a	-7.2950	120a	1.1213	12.33

140 singlet∆E (eV): 7.74Osc. strength : 4.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	1.2
87a	-10.7040	102a	-2.0883	48.63
88a	-10.5631	102a	-2.0883	14.13
89a	-10.5188	102a	-2.0883	4.35
90a	-10.0244	104a	-1.6373	1.44
90a	-10.0244	106a	-0.6135	5.01
91a	-9.4674	105a	-0.8506	1.03
94a	-8.6442	108a	-0.1186	2.97
96a	-7.5165	118a	0.8871	1.25

141 singlet∆E (eV): 7.75Osc. strength : 1.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	105a	-0.8506	1.37
91a	-9.4674	105a	-0.8506	5.9
92a	-9.3976	105a	-0.8506	2.6
96a	-7.5165	117a	0.8509	1.45
98a	-7.2261	121a	1.3127	1.26
98a	-7.2261	122a	1.3625	1.28
99a	-7.1995	111a	0.4140	2.32
99a	-7.1995	115a	0.7413	1.04
99a	-7.1995	116a	0.7563	2.49
99a	-7.1995	118a	0.8871	3.03

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 7.75Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	105a	-0.8506	7.05
90a	-10.0244	106a	-0.6135	2.71
91a	-9.4674	105a	-0.8506	38.93
92a	-9.3976	105a	-0.8506	13.2
95a	-7.8852	113a	0.5595	1.37
96a	-7.5165	116a	0.7563	2.15
96a	-7.5165	117a	0.8509	1.76
96a	-7.5165	119a	1.0167	1.12
97a	-7.2950	120a	1.1213	1.47
99a	-7.1995	120a	1.1213	1.22

143 singlet∆E (eV): 7.77Osc. strength : 2.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	102a	-2.0883	1.25
90a	-10.0244	105a	-0.8506	2.1
91a	-9.4674	105a	-0.8506	8.24
92a	-9.3976	105a	-0.8506	3.79
95a	-7.8852	113a	0.5595	1.02
96a	-7.5165	114a	0.6102	2.76
96a	-7.5165	116a	0.7563	20.53
96a	-7.5165	117a	0.8509	7.07
96a	-7.5165	118a	0.8871	2.04
96a	-7.5165	119a	1.0167	3.48

144 singlet∆E (eV): 7.78Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	102a	-2.0883	1.01
94a	-8.6442	108a	-0.1186	2.89
96a	-7.5165	113a	0.5595	2.66
96a	-7.5165	115a	0.7413	27.99
96a	-7.5165	118a	0.8871	5.33
96a	-7.5165	119a	1.0167	3.44
97a	-7.2950	117a	0.8509	1.44
97a	-7.2950	120a	1.1213	6.9
98a	-7.2261	112a	0.4908	1.28
98a	-7.2261	119a	1.0167	1.05

145 singlet∆E (eV): 7.79Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	101a	-2.3938	1.94
90a	-10.0244	106a	-0.6135	1.84
92a	-9.3976	105a	-0.8506	1.17
93a	-8.8338	107a	-0.4107	3.4
93a	-8.8338	108a	-0.1186	1.29
94a	-8.6442	108a	-0.1186	23.59
94a	-8.6442	110a	0.1258	1.28
96a	-7.5165	115a	0.7413	1.33
96a	-7.5165	117a	0.8509	2.2
96a	-7.5165	119a	1.0167	3.66

Warning: Σc²_i < 50 %

146 singlet∆E (eV): 7.79Osc. strength : 9.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	106a	-0.6135	3.26
94a	-8.6442	108a	-0.1186	5.72
96a	-7.5165	114a	0.6102	1.05
96a	-7.5165	115a	0.7413	15.17
96a	-7.5165	116a	0.7563	2.13
96a	-7.5165	117a	0.8509	1.93
96a	-7.5165	118a	0.8871	3.59
97a	-7.2950	119a	1.0167	4.65
97a	-7.2950	120a	1.1213	4.82
98a	-7.2261	112a	0.4908	2.24

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 7.79Osc. strength : 8.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5631	103a	-1.7259	1.05
94a	-8.6442	108a	-0.1186	4.88
96a	-7.5165	115a	0.7413	10
96a	-7.5165	116a	0.7563	26.82
96a	-7.5165	117a	0.8509	1.8
96a	-7.5165	118a	0.8871	19.8
96a	-7.5165	119a	1.0167	1.7
97a	-7.2950	116a	0.7563	1.53
97a	-7.2950	119a	1.0167	2.04
97a	-7.2950	121a	1.3127	2.16

148 singlet∆E (eV): 7.81Osc. strength : 2.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	102a	-2.0883	1.17
93a	-8.8338	107a	-0.4107	1.51
93a	-8.8338	108a	-0.1186	1.04
94a	-8.6442	108a	-0.1186	16.71
94a	-8.6442	110a	0.1258	1.38
96a	-7.5165	112a	0.4908	1.38
96a	-7.5165	115a	0.7413	10.88
96a	-7.5165	118a	0.8871	6.4
96a	-7.5165	119a	1.0167	3.25
97a	-7.2950	119a	1.0167	6.25

Warning: Σc²_i < 50 %

149 singlet∆E (eV): 7.82Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-10.0244	106a	-0.6135	1.25
97a	-7.2950	120a	1.1213	1.84
98a	-7.2261	120a	1.1213	6.98
99a	-7.1995	113a	0.5595	1.22
99a	-7.1995	115a	0.7413	2.61
99a	-7.1995	118a	0.8871	1.14
99a	-7.1995	119a	1.0167	5.28
99a	-7.1995	120a	1.1213	42.84
99a	-7.1995	121a	1.3127	8.7
99a	-7.1995	124a	1.5518	9.11

150 singlet∆E (eV): 7.83Osc. strength : 2.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	101a	-2.3938	5.08
90a	-10.0244	103a	-1.7259	1.59
90a	-10.0244	104a	-1.6373	15.57
90a	-10.0244	106a	-0.6135	19.73
91a	-9.4674	105a	-0.8506	3.45
91a	-9.4674	106a	-0.6135	4.8
92a	-9.3976	105a	-0.8506	12.71
92a	-9.3976	106a	-0.6135	7.12
94a	-8.6442	108a	-0.1186	2.14
96a	-7.5165	115a	0.7413	1.31

151 singlet∆E (eV): 7.84Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	101a	-2.3938	9.97
90a	-10.0244	104a	-1.6373	4.23
90a	-10.0244	106a	-0.6135	5.16
91a	-9.4674	105a	-0.8506	13.9
91a	-9.4674	106a	-0.6135	2.48
92a	-9.3976	105a	-0.8506	47.63
95a	-7.8852	114a	0.6102	2.03
100a	-7.1021	123a	1.4902	1.99

152 singlet∆E (eV): 7.86Osc. strength : 7.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	101a	-2.3938	10.12
88a	-10.5631	103a	-1.7259	3.15
90a	-10.0244	106a	-0.6135	2.85
91a	-9.4674	105a	-0.8506	3.85
92a	-9.3976	105a	-0.8506	2.74
94a	-8.6442	108a	-0.1186	4.87
95a	-7.8852	112a	0.4908	1.34
95a	-7.8852	114a	0.6102	4.77
96a	-7.5165	119a	1.0167	2.11
96a	-7.5165	120a	1.1213	1.35

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 7.87Osc. strength : 7.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	101a	-2.3938	9.68
90a	-10.0244	104a	-1.6373	1.11
95a	-7.8852	112a	0.4908	1.1
95a	-7.8852	114a	0.6102	4.37
96a	-7.5165	119a	1.0167	2.65
98a	-7.2261	117a	0.8509	3.78
98a	-7.2261	118a	0.8871	1.65
98a	-7.2261	119a	1.0167	2.31
98a	-7.2261	121a	1.3127	1.47
98a	-7.2261	122a	1.3625	9.56

Warning: Σc²_i < 50 %

154 singlet∆E (eV): 7.88Osc. strength : 2.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	101a	-2.3938	31
86a	-11.1019	103a	-1.7259	1.25
87a	-10.7040	101a	-2.3938	2.42
87a	-10.7040	103a	-1.7259	1.63
88a	-10.5631	103a	-1.7259	10.08
88a	-10.5631	104a	-1.6373	2.08
95a	-7.8852	114a	0.6102	2.81
96a	-7.5165	120a	1.1213	1.08
97a	-7.2950	121a	1.3127	4.61
98a	-7.2261	122a	1.3625	3.39

155 singlet∆E (eV): 7.88Osc. strength : 1.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	101a	-2.3938	7.63
91a	-9.4674	105a	-0.8506	2.24
92a	-9.3976	105a	-0.8506	3.56
94a	-8.6442	108a	-0.1186	4.02
95a	-7.8852	111a	0.4140	5.56
95a	-7.8852	112a	0.4908	6.7
95a	-7.8852	113a	0.5595	5.43
95a	-7.8852	114a	0.6102	29.86
95a	-7.8852	116a	0.7563	2.44
95a	-7.8852	120a	1.1213	1.18

156 singlet∆E (eV): 7.89Osc. strength : 1.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	101a	-2.3938	1.09
90a	-10.0244	104a	-1.6373	1.89
90a	-10.0244	106a	-0.6135	1.66
91a	-9.4674	105a	-0.8506	1.58
95a	-7.8852	111a	0.4140	1.45
95a	-7.8852	112a	0.4908	1.51
95a	-7.8852	113a	0.5595	1.96
95a	-7.8852	114a	0.6102	11.69
96a	-7.5165	119a	1.0167	15.3
96a	-7.5165	120a	1.1213	1.87

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 7.91Osc. strength : 2.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	103a	-1.7259	2.54
88a	-10.5631	103a	-1.7259	3.5
88a	-10.5631	104a	-1.6373	3.01
89a	-10.5188	103a	-1.7259	3.85
89a	-10.5188	104a	-1.6373	3.46
90a	-10.0244	104a	-1.6373	2.76
91a	-9.4674	106a	-0.6135	5.61
96a	-7.5165	115a	0.7413	2.11
96a	-7.5165	117a	0.8509	1.34
96a	-7.5165	119a	1.0167	5.25

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 7.92Osc. strength : 2.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5631	103a	-1.7259	1.17
93a	-8.8338	107a	-0.4107	1.3
93a	-8.8338	108a	-0.1186	8.49
94a	-8.6442	108a	-0.1186	1.27
94a	-8.6442	109a	0.0983	1.34
94a	-8.6442	110a	0.1258	5.61
96a	-7.5165	115a	0.7413	3.01
96a	-7.5165	120a	1.1213	5.88
97a	-7.2950	121a	1.3127	6.72
97a	-7.2950	122a	1.3625	2.6

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 7.93Osc. strength : 7.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.4674	106a	-0.6135	1.86
93a	-8.8338	108a	-0.1186	6.81
94a	-8.6442	110a	0.1258	3.43
96a	-7.5165	115a	0.7413	1.31
97a	-7.2950	119a	1.0167	1.55
97a	-7.2950	120a	1.1213	1.32
97a	-7.2950	121a	1.3127	11.16
97a	-7.2950	122a	1.3625	4.62
97a	-7.2950	123a	1.4902	4.13
98a	-7.2261	119a	1.0167	7.59

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 7.94Osc. strength : 1.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	108a	-0.1186	1.65
96a	-7.5165	119a	1.0167	1.25
96a	-7.5165	120a	1.1213	1.13
98a	-7.2261	121a	1.3127	1.08
98a	-7.2261	122a	1.3625	2.9
98a	-7.2261	124a	1.5518	1.32
99a	-7.1995	117a	0.8509	2.23
99a	-7.1995	119a	1.0167	10.72
99a	-7.1995	120a	1.1213	14.05
99a	-7.1995	121a	1.3127	2.9

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 7.95Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5631	103a	-1.7259	2.83
90a	-10.0244	106a	-0.6135	3.46
91a	-9.4674	106a	-0.6135	4.76
92a	-9.3976	106a	-0.6135	3.4
93a	-8.8338	108a	-0.1186	1.33
96a	-7.5165	119a	1.0167	21.15
96a	-7.5165	120a	1.1213	8.02
97a	-7.2950	123a	1.4902	4.49
98a	-7.2261	119a	1.0167	1.07
98a	-7.2261	120a	1.1213	2.28

162 singlet∆E (eV): 7.95Osc. strength : 2.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	1.09
88a	-10.5631	103a	-1.7259	2.44
90a	-10.0244	104a	-1.6373	1.28
90a	-10.0244	106a	-0.6135	11.75
91a	-9.4674	106a	-0.6135	44.26
91a	-9.4674	107a	-0.4107	2.34
92a	-9.3976	106a	-0.6135	12.15
96a	-7.5165	119a	1.0167	2.19
97a	-7.2950	123a	1.4902	2.95
100a	-7.1021	123a	1.4902	3.64

163 singlet∆E (eV): 7.97Osc. strength : 4.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	1.31
88a	-10.5631	103a	-1.7259	3.52
89a	-10.5188	103a	-1.7259	3.01
89a	-10.5188	104a	-1.6373	1.03
93a	-8.8338	108a	-0.1186	15.57
94a	-8.6442	108a	-0.1186	2
94a	-8.6442	110a	0.1258	4.27
94a	-8.6442	112a	0.4908	1.17
96a	-7.5165	117a	0.8509	1.41
96a	-7.5165	120a	1.1213	17.55

164 singlet∆E (eV): 7.97Osc. strength : 6.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.5631	103a	-1.7259	4.36
91a	-9.4674	106a	-0.6135	1.59
93a	-8.8338	108a	-0.1186	9.19
94a	-8.6442	108a	-0.1186	1.43
94a	-8.6442	110a	0.1258	1.97
96a	-7.5165	115a	0.7413	2.02
96a	-7.5165	119a	1.0167	1.29
96a	-7.5165	121a	1.3127	1.98
97a	-7.2950	121a	1.3127	24.12
97a	-7.2950	122a	1.3625	12.23

165 singlet∆E (eV): 7.99Osc. strength : 3.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.3976	106a	-0.6135	3.4
92a	-9.3976	107a	-0.4107	1.26
96a	-7.5165	121a	1.3127	1.04
97a	-7.2950	121a	1.3127	1.24
97a	-7.2950	122a	1.3625	3.32
98a	-7.2261	122a	1.3625	2.26
98a	-7.2261	124a	1.5518	1.62
99a	-7.1995	119a	1.0167	1.08
99a	-7.1995	120a	1.1213	1.31
99a	-7.1995	121a	1.3127	20.38

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 8.01Osc. strength : 2.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	3.38
88a	-10.5631	103a	-1.7259	2.12
89a	-10.5188	103a	-1.7259	1.71
91a	-9.4674	106a	-0.6135	8.09
92a	-9.3976	105a	-0.8506	1.57
92a	-9.3976	106a	-0.6135	30.88
92a	-9.3976	107a	-0.4107	21.16
92a	-9.3976	109a	0.0983	3.06
96a	-7.5165	121a	1.3127	2.15
97a	-7.2950	122a	1.3625	3.55

167 singlet∆E (eV): 8.01Osc. strength : 8.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5188	103a	-1.7259	2.12
93a	-8.8338	107a	-0.4107	1.29
93a	-8.8338	108a	-0.1186	17.12
93a	-8.8338	109a	0.0983	5.04
93a	-8.8338	110a	0.1258	4.75
93a	-8.8338	111a	0.4140	1
94a	-8.6442	109a	0.0983	43.98
94a	-8.6442	110a	0.1258	4.52
96a	-7.5165	120a	1.1213	1.75

168 singlet∆E (eV): 8.03Osc. strength : 6.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	6.47
88a	-10.5631	103a	-1.7259	1.63
89a	-10.5188	103a	-1.7259	15.34
89a	-10.5188	104a	-1.6373	3.23
92a	-9.3976	106a	-0.6135	1.46
94a	-8.6442	109a	0.0983	4.12
96a	-7.5165	121a	1.3127	3.77
96a	-7.5165	124a	1.5518	1.07
97a	-7.2950	122a	1.3625	3.85
97a	-7.2950	123a	1.4902	1.71

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 8.03Osc. strength : 3.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	101a	-2.3938	1.9
86a	-11.1019	102a	-2.0883	4.07
88a	-10.5631	103a	-1.7259	3.62
89a	-10.5188	103a	-1.7259	1.71
91a	-9.4674	106a	-0.6135	3.58
92a	-9.3976	106a	-0.6135	4.81
92a	-9.3976	107a	-0.4107	4.24
93a	-8.8338	108a	-0.1186	1.29
94a	-8.6442	109a	0.0983	1.95
96a	-7.5165	120a	1.1213	4.1

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 8.05Osc. strength : 3.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	1.25
89a	-10.5188	103a	-1.7259	5.52
93a	-8.8338	108a	-0.1186	3.44
94a	-8.6442	109a	0.0983	5.62
96a	-7.5165	120a	1.1213	11.63
96a	-7.5165	122a	1.3625	1.44
96a	-7.5165	123a	1.4902	1.34
97a	-7.2950	122a	1.3625	4.18
97a	-7.2950	123a	1.4902	4.5
97a	-7.2950	124a	1.5518	11.78

171 singlet∆E (eV): 8.06Osc. strength : 1.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.6442	109a	0.0983	1.37
96a	-7.5165	120a	1.1213	4.93
97a	-7.2950	121a	1.3127	6.42
97a	-7.2950	123a	1.4902	1.05
97a	-7.2950	124a	1.5518	1.39
97a	-7.2950	125a	1.6214	1.2
98a	-7.2261	117a	0.8509	1.32
98a	-7.2261	121a	1.3127	21.55
98a	-7.2261	122a	1.3625	18.77
98a	-7.2261	124a	1.5518	9.62

172 singlet∆E (eV): 8.07Osc. strength : 9.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	2.03
95a	-7.8852	114a	0.6102	1.02
95a	-7.8852	118a	0.8871	2.01
96a	-7.5165	121a	1.3127	4.38
97a	-7.2950	123a	1.4902	1.46
98a	-7.2261	118a	0.8871	1.04
98a	-7.2261	122a	1.3625	1.28
98a	-7.2261	124a	1.5518	13.26
98a	-7.2261	125a	1.6214	2.42
99a	-7.1995	117a	0.8509	2.49

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 8.07Osc. strength : 3.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	1.16
94a	-8.6442	109a	0.0983	1.12
95a	-7.8852	111a	0.4140	1.52
95a	-7.8852	113a	0.5595	1.39
95a	-7.8852	114a	0.6102	8.04
95a	-7.8852	115a	0.7413	14.19
95a	-7.8852	117a	0.8509	11.19
95a	-7.8852	118a	0.8871	19.66
95a	-7.8852	119a	1.0167	10.32
98a	-7.2261	124a	1.5518	3.65

174 singlet∆E (eV): 8.09Osc. strength : 5.33E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	2.86
87a	-10.7040	103a	-1.7259	1.24
89a	-10.5188	103a	-1.7259	10.42
92a	-9.3976	106a	-0.6135	1.11
93a	-8.8338	108a	-0.1186	1.96
95a	-7.8852	114a	0.6102	1.06
95a	-7.8852	115a	0.7413	1.62
95a	-7.8852	119a	1.0167	1.19
96a	-7.5165	120a	1.1213	4.16
96a	-7.5165	122a	1.3625	1.96

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 8.09Osc. strength : 7.82E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	108a	-0.1186	10.26
93a	-8.8338	109a	0.0983	5.77
94a	-8.6442	109a	0.0983	12.04
94a	-8.6442	110a	0.1258	37.81
94a	-8.6442	111a	0.4140	1.66
94a	-8.6442	113a	0.5595	1.02
94a	-8.6442	114a	0.6102	1.26
96a	-7.5165	120a	1.1213	6.22
97a	-7.2950	122a	1.3625	4.54
100a	-7.1021	125a	1.6214	3.17

176 singlet∆E (eV): 8.10Osc. strength : 3.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	4.86
87a	-10.7040	103a	-1.7259	1.82
89a	-10.5188	103a	-1.7259	20.2
89a	-10.5188	104a	-1.6373	1.91
96a	-7.5165	123a	1.4902	1.27
97a	-7.2950	123a	1.4902	11.08
98a	-7.2261	120a	1.1213	1.83
98a	-7.2261	123a	1.4902	2.73
98a	-7.2261	124a	1.5518	4.34
98a	-7.2261	127a	1.7187	5.52

177 singlet∆E (eV): 8.11Osc. strength : 1.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7456	101a	-2.3938	1.87
85a	-11.5503	101a	-2.3938	1.98
86a	-11.1019	102a	-2.0883	2.33
87a	-10.7040	103a	-1.7259	1.2
93a	-8.8338	109a	0.0983	1.93
94a	-8.6442	110a	0.1258	2.16
95a	-7.8852	114a	0.6102	1.09
95a	-7.8852	115a	0.7413	1.84
95a	-7.8852	116a	0.7563	1.96
95a	-7.8852	119a	1.0167	3.41

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 8.13Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	10.67
87a	-10.7040	103a	-1.7259	1.63
88a	-10.5631	103a	-1.7259	1.27
89a	-10.5188	103a	-1.7259	4.18
89a	-10.5188	104a	-1.6373	1.84
92a	-9.3976	107a	-0.4107	3.18
93a	-8.8338	109a	0.0983	5.43
94a	-8.6442	109a	0.0983	2.29
94a	-8.6442	111a	0.4140	1.15
95a	-7.8852	111a	0.4140	1.38

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 8.14Osc. strength : 1.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.6979	101a	-2.3938	1.06
85a	-11.5503	101a	-2.3938	1.57
86a	-11.1019	102a	-2.0883	9.89
88a	-10.5631	103a	-1.7259	2.41
91a	-9.4674	106a	-0.6135	1.22
92a	-9.3976	106a	-0.6135	4.8
92a	-9.3976	107a	-0.4107	11.08
95a	-7.8852	111a	0.4140	2.46
95a	-7.8852	114a	0.6102	2.88
95a	-7.8852	115a	0.7413	4.49

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 8.14Osc. strength : 3.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.5188	103a	-1.7259	6.12
89a	-10.5188	104a	-1.6373	7.77
91a	-9.4674	106a	-0.6135	3.76
92a	-9.3976	106a	-0.6135	8.6
92a	-9.3976	107a	-0.4107	22.23
95a	-7.8852	117a	0.8509	3.11
95a	-7.8852	118a	0.8871	3.12
96a	-7.5165	121a	1.3127	1.86
96a	-7.5165	123a	1.4902	1.68
97a	-7.2950	123a	1.4902	3.42

181 singlet∆E (eV): 8.15Osc. strength : 8.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	2.1
93a	-8.8338	109a	0.0983	2.91
93a	-8.8338	110a	0.1258	2.48
95a	-7.8852	117a	0.8509	2.12
98a	-7.2261	128a	1.7692	1.22
99a	-7.1995	120a	1.1213	1.16
99a	-7.1995	123a	1.4902	18.11
99a	-7.1995	124a	1.5518	1.71
99a	-7.1995	125a	1.6214	3.33
99a	-7.1995	128a	1.7692	5.08

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 8.15Osc. strength : 2.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	4.21
87a	-10.7040	103a	-1.7259	2.04
88a	-10.5631	103a	-1.7259	3.3
89a	-10.5188	103a	-1.7259	5.7
89a	-10.5188	104a	-1.6373	1.97
92a	-9.3976	107a	-0.4107	1.71
95a	-7.8852	117a	0.8509	2.9
96a	-7.5165	124a	1.5518	2.03
97a	-7.2950	121a	1.3127	1.01
97a	-7.2950	123a	1.4902	1.64

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 8.16Osc. strength : 1.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	2.15
93a	-8.8338	108a	-0.1186	1.13
93a	-8.8338	109a	0.0983	23.68
93a	-8.8338	110a	0.1258	8.44
94a	-8.6442	110a	0.1258	10.43
94a	-8.6442	111a	0.4140	4.81
94a	-8.6442	113a	0.5595	1.73
94a	-8.6442	117a	0.8509	1.09
95a	-7.8852	118a	0.8871	2.92
96a	-7.5165	121a	1.3127	1.71

184 singlet∆E (eV): 8.16Osc. strength : 7.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.1019	102a	-2.0883	2.2
89a	-10.5188	104a	-1.6373	3.04
91a	-9.4674	106a	-0.6135	2.15
92a	-9.3976	106a	-0.6135	4.76
92a	-9.3976	107a	-0.4107	9.66
93a	-8.8338	109a	0.0983	2.73
93a	-8.8338	110a	0.1258	1.57
94a	-8.6442	110a	0.1258	1.23
95a	-7.8852	115a	0.7413	3.96
96a	-7.5165	121a	1.3127	5.05

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 8.17Osc. strength : 9.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-11.5503	101a	-2.3938	1.31
91a	-9.4674	107a	-0.4107	1.56
92a	-9.3976	106a	-0.6135	1.45
93a	-8.8338	109a	0.0983	1.38
93a	-8.8338	110a	0.1258	1.08
95a	-7.8852	115a	0.7413	1.17
95a	-7.8852	117a	0.8509	3.12
95a	-7.8852	118a	0.8871	6.15
96a	-7.5165	121a	1.3127	13.92
96a	-7.5165	122a	1.3625	1.35

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 8.17Osc. strength : 4.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.7040	103a	-1.7259	1.43
89a	-10.5188	104a	-1.6373	1.29
91a	-9.4674	106a	-0.6135	1.48
91a	-9.4674	107a	-0.4107	6.9
92a	-9.3976	107a	-0.4107	2.15
93a	-8.8338	109a	0.0983	2.08
93a	-8.8338	110a	0.1258	3.62
95a	-7.8852	115a	0.7413	1.24
95a	-7.8852	116a	0.7563	4.68
95a	-7.8852	117a	0.8509	13.15

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 8.18Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7456	101a	-2.3938	2.22
85a	-11.5503	101a	-2.3938	2.26
86a	-11.1019	102a	-2.0883	1.5
87a	-10.7040	103a	-1.7259	4
89a	-10.5188	104a	-1.6373	6.37
91a	-9.4674	107a	-0.4107	10.01
95a	-7.8852	115a	0.7413	1.07
95a	-7.8852	116a	0.7563	10.5
95a	-7.8852	117a	0.8509	3.59
95a	-7.8852	118a	0.8871	7.24

Warning: Σc²_i < 50 %

188 singlet∆E (eV): 8.19Osc. strength : 8.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7456	101a	-2.3938	4.06
85a	-11.5503	101a	-2.3938	5.75
87a	-10.7040	103a	-1.7259	2.96
91a	-9.4674	107a	-0.4107	1.07
95a	-7.8852	113a	0.5595	1.88
95a	-7.8852	115a	0.7413	33.52
95a	-7.8852	116a	0.7563	20.65
95a	-7.8852	117a	0.8509	3.86
95a	-7.8852	118a	0.8871	5.74
95a	-7.8852	119a	1.0167	1.73

189 singlet∆E (eV): 8.20Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7456	101a	-2.3938	1.77
85a	-11.5503	101a	-2.3938	3.28
87a	-10.7040	103a	-1.7259	2.23
91a	-9.4674	107a	-0.4107	42.59
91a	-9.4674	109a	0.0983	1.35
92a	-9.3976	106a	-0.6135	1.86
92a	-9.3976	109a	0.0983	1.47
93a	-8.8338	109a	0.0983	2.08
95a	-7.8852	115a	0.7413	6.22
95a	-7.8852	118a	0.8871	1.8

190 singlet∆E (eV): 8.20Osc. strength : 3.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7456	101a	-2.3938	2.93
84a	-11.6979	102a	-2.0883	1.06
85a	-11.5503	101a	-2.3938	8.81
87a	-10.7040	103a	-1.7259	2.51
88a	-10.5631	103a	-1.7259	7.31
88a	-10.5631	104a	-1.6373	6.16
89a	-10.5188	104a	-1.6373	4.46
91a	-9.4674	107a	-0.4107	14.36
95a	-7.8852	118a	0.8871	1.06
96a	-7.5165	121a	1.3127	1.06

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 8.21Osc. strength : 1.37E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7456	101a	-2.3938	5.49
84a	-11.6979	101a	-2.3938	1.49
84a	-11.6979	102a	-2.0883	2.27
85a	-11.5503	101a	-2.3938	8.42
86a	-11.1019	102a	-2.0883	13.99
87a	-10.7040	103a	-1.7259	2.1
88a	-10.5631	103a	-1.7259	10.66
88a	-10.5631	104a	-1.6373	7.33
89a	-10.5188	104a	-1.6373	3.2
92a	-9.3976	106a	-0.6135	1.29

192 singlet∆E (eV): 8.22Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7456	101a	-2.3938	4.05
83a	-11.7456	102a	-2.0883	1.06
84a	-11.6979	101a	-2.3938	1.9
85a	-11.5503	101a	-2.3938	2.87
87a	-10.7040	103a	-1.7259	2.77
88a	-10.5631	104a	-1.6373	18.14
89a	-10.5188	104a	-1.6373	3.81
91a	-9.4674	107a	-0.4107	2.41
93a	-8.8338	110a	0.1258	3.37
95a	-7.8852	116a	0.7563	5.06

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 8.22Osc. strength : 8.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.6979	101a	-2.3938	2.82
84a	-11.6979	102a	-2.0883	1.9
85a	-11.5503	101a	-2.3938	5.82
87a	-10.7040	103a	-1.7259	44.79
87a	-10.7040	104a	-1.6373	1.99
88a	-10.5631	103a	-1.7259	1.52
88a	-10.5631	104a	-1.6373	4.09
89a	-10.5188	104a	-1.6373	18.38
96a	-7.5165	121a	1.3127	1.52
96a	-7.5165	123a	1.4902	3.61

194 singlet∆E (eV): 8.23Osc. strength : 5.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.6979	101a	-2.3938	3.97
88a	-10.5631	104a	-1.6373	2.31
89a	-10.5188	104a	-1.6373	2.62
93a	-8.8338	109a	0.0983	2.98
93a	-8.8338	110a	0.1258	5.54
93a	-8.8338	112a	0.4908	1.35
94a	-8.6442	109a	0.0983	1.08
94a	-8.6442	112a	0.4908	1.12
95a	-7.8852	116a	0.7563	7.11
95a	-7.8852	120a	1.1213	4.28

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 8.24Osc. strength : 7.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-11.5503	101a	-2.3938	1.07
93a	-8.8338	109a	0.0983	4.81
93a	-8.8338	110a	0.1258	23
93a	-8.8338	112a	0.4908	2.12
94a	-8.6442	108a	-0.1186	1.03
94a	-8.6442	109a	0.0983	1.64
94a	-8.6442	111a	0.4140	1.96
94a	-8.6442	112a	0.4908	1.35
95a	-7.8852	116a	0.7563	3.61
95a	-7.8852	119a	1.0167	1.7

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 8.25Osc. strength : 3.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.7456	101a	-2.3938	6.77
83a	-11.7456	102a	-2.0883	3.48
84a	-11.6979	101a	-2.3938	27.22
84a	-11.6979	102a	-2.0883	4.25
84a	-11.6979	104a	-1.6373	1.37
85a	-11.5503	102a	-2.0883	6.03
87a	-10.7040	103a	-1.7259	1.19
87a	-10.7040	104a	-1.6373	1.66
88a	-10.5631	104a	-1.6373	5.04
89a	-10.5188	104a	-1.6373	1.53

197 singlet∆E (eV): 8.26Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.6979	101a	-2.3938	4.76
84a	-11.6979	102a	-2.0883	1.34
85a	-11.5503	102a	-2.0883	1.11
87a	-10.7040	104a	-1.6373	3.86
88a	-10.5631	104a	-1.6373	6.96
93a	-8.8338	109a	0.0983	3.81
93a	-8.8338	110a	0.1258	8.12
95a	-7.8852	115a	0.7413	2.76
95a	-7.8852	116a	0.7563	6.42
95a	-7.8852	119a	1.0167	7.6

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 8.26Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.6979	101a	-2.3938	3.77
87a	-10.7040	104a	-1.6373	1.38
88a	-10.5631	104a	-1.6373	9.42
89a	-10.5188	104a	-1.6373	4.99
96a	-7.5165	123a	1.4902	8.02
96a	-7.5165	125a	1.6214	4.67
97a	-7.2950	125a	1.6214	17.53
97a	-7.2950	126a	1.6869	3.2
97a	-7.2950	127a	1.7187	6.95
98a	-7.2261	123a	1.4902	1.74

199 singlet∆E (eV): 8.27Osc. strength : 9.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.8338	110a	0.1258	1.3
95a	-7.8852	115a	0.7413	4.49
95a	-7.8852	116a	0.7563	12.23
95a	-7.8852	118a	0.8871	1.54
95a	-7.8852	119a	1.0167	23.04
96a	-7.5165	121a	1.3127	1.01
96a	-7.5165	122a	1.3625	18.76
97a	-7.2950	122a	1.3625	2.06
97a	-7.2950	125a	1.6214	1.19
97a	-7.2950	126a	1.6869	2.98

200 singlet∆E (eV): 8.28Osc. strength : 5.58E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-11.5503	101a	-2.3938	1.04
87a	-10.7040	103a	-1.7259	1.46
87a	-10.7040	104a	-1.6373	1.91
89a	-10.5188	104a	-1.6373	1.13
96a	-7.5165	122a	1.3625	13.54
96a	-7.5165	124a	1.5518	1.39
96a	-7.5165	126a	1.6869	1.18
97a	-7.2950	124a	1.5518	3.29
97a	-7.2950	125a	1.6214	1.07
97a	-7.2950	126a	1.6869	22.02

Warning: Σc²_i < 50 %

Final results


Total Energy	-1954.23165245	Eh
Final Single Point Energy	-1954.15401801
CPCM Dielectric	-0.37760499	Eh
Nuclear Repulsion	2726.36689111	Eh

Report data

This HTML file

Title:	/Principal_dataset/3c 3c-f-cation_dmso__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328862
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H15FN6O2S2
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