/Principal_dataset/3k 3k-f_dmso_

JOB |

Atomic coordinates [Å]

36
/Principal_dataset/3k 3k-f_dmso__TDDFT
S	-4.142180	-4.376810	-2.053660
S	5.710300	-1.238940	-1.306230
H	0.490770	3.101790	2.283850
N	-1.228430	-0.413100	-1.999160
N	1.963410	-3.078920	1.309610
O	-0.870370	-3.592250	1.507890
O	1.237880	0.750960	-1.410140
C	0.040580	-1.030160	0.645250
C	-1.415300	2.291990	1.439150
C	-1.611450	0.994010	0.874950
C	-0.119250	2.342320	1.820540
C	-0.415330	0.360580	0.952800
O	0.497750	1.170300	1.537830
C	1.433180	-1.094230	0.062440
C	1.899780	-0.146530	-0.879540
C	2.295540	-2.095220	0.473030
N	3.246670	-0.246620	-1.235330
N	3.589650	-2.100530	0.022270
C	4.115120	-1.183610	-0.820070
N	-2.512780	-2.302970	-1.856440
C	-2.956390	-3.460980	-1.320510
C	-1.547850	-1.497550	-1.304030
N	-2.358350	-3.809120	-0.168180
C	-0.994530	-1.847370	-0.083650
C	-1.361090	-3.090390	0.489810
H	-2.928070	-2.029520	-2.738000
H	4.208490	-2.843300	0.321490
H	-1.620890	-0.269710	-2.916580
H	-0.413900	0.146890	-1.730530
H	0.981720	-3.274910	1.507040
H	2.634120	-3.802220	1.521390
H	-2.636300	-4.684850	0.255400
H	3.588840	0.444310	-1.890490
H	0.111650	-1.510740	1.628040
H	-2.145300	3.080830	1.540380
H	-2.523350	0.593750	0.461740

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C21	1.668038
S2	C19	1.668536
H3	C11	1.078691
N4	C22	1.327127
N4	H29	1.024310
N4	H28	1.008090
N5	H30	1.020346
N5	H31	1.008893
N5	C16	1.333357
O6	C25	1.236591
O7	C15	1.234964
C8	C14	1.510995
C8	H34	1.096305
C8	C12	1.495526
C8	C24	1.506844
C9	C11	1.351938
C9	C10	1.428828
C9	H35	1.079544
C10	C12	1.355728
C10	H36	1.078199
C11	O13	1.354343
C12	O13	1.353374
C14	C15	1.415336
C14	C16	1.383557
C15	N17	1.396681
C16	N18	1.370377
N17	C19	1.343353
N17	H33	1.011780
N18	C19	1.351443
N18	H27	1.012029
N20	C22	1.372934
N20	H26	1.012121
N20	C21	1.350925
C21	N23	1.344142
C22	C24	1.384870
N23	C25	1.394292
N23	H32	1.011721
C24	C25	1.417153

Solvation input


CPCM Dielectric	-0.05789638Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	2.2940
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1852.02963104	Eh
Nuclear Repulsion	2399.63879476	Eh
Electronic Energy	-4251.66842580	Eh
One Electron Energy	-7309.44457017	Eh
Two Electron Energy	3057.77614437	Eh
Potential Energy	-3697.27572535	Eh
Kinetic Energy	1845.24609431	Eh
Virial Ratio	2.00367622

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.16456	2.96400	-0.20057
y	5.14772	-5.02347	0.12426
z	3.67359	-3.48152	0.19208
μ [Debye]			0.77331

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	-68.061800	0.00	0	0.0000
1	singlet	-67.910151	4.13	33283	300.457	4.82E-03	2.16E-01	3.03E-02	1.03E-03	2.18E-01
2	singlet	-67.909935	4.13	33330	300.030	4.67E-04	6.00E-02	-3.07E-02	-8.13E-03	6.79E-02
3	singlet	-67.906872	4.22	34003	294.098	4.05E-01	-1.92	-4.41E-01	-1.65E-01	1.98
4	singlet	-67.896935	4.49	36183	276.372	6.88E-02	-6.46E-01	2.60E-01	3.74E-01	7.91E-01
5	singlet	-67.894188	4.56	36786	271.843	1.09E-01	-2.11E-01	-7.36E-01	-6.26E-01	9.89E-01
6	singlet	-67.893511	4.58	36935	270.749	1.01E-02	-2.84E-01	-4.08E-02	8.56E-02	3.00E-01
7	singlet	-67.888024	4.73	38139	262.200	5.63E-02	-6.44E-01	-2.01E-01	-1.75E-01	6.97E-01
8	singlet	-67.884507	4.82	38911	256.998	8.69E-02	-2.69E-01	-7.13E-01	3.92E-01	8.57E-01
9	singlet	-67.883568	4.85	39117	255.644	3.72E-02	-3.07E-01	2.05E-01	-4.20E-01	5.59E-01
10	singlet	-67.881512	4.91	39568	252.729	1.56E-01	-3.83E-01	7.38E-01	7.79E-01	1.13
11	singlet	-67.877574	5.01	40433	247.327	8.59E-02	-6.98E-01	2.39E-01	-3.92E-01	8.36E-01
12	singlet	-67.877108	5.03	40535	246.703	1.10E-01	8.64E-01	3.85E-01	-6.91E-02	9.49E-01
13	singlet	-67.874402	5.10	41129	243.140	2.38E-02	-3.72E-01	-2.19E-01	-6.54E-02	4.36E-01
14	singlet	-67.873635	5.12	41297	242.150	6.13E-02	6.27E-01	2.80E-01	-1.28E-01	6.99E-01
15	singlet	-67.872070	5.16	41641	240.152	3.07E-03	1.49E-01	-1.11E-02	4.28E-02	1.55E-01
16	singlet	-67.871245	5.19	41822	239.113	8.67E-04	-8.89E-03	-2.56E-02	7.80E-02	8.26E-02
17	singlet	-67.867880	5.28	42560	234.963	4.82E-03	-6.80E-02	-1.79E-01	-2.47E-02	1.93E-01
18	singlet	-67.867675	5.28	42605	234.715	2.87E-03	-1.05E-01	-4.44E-02	9.58E-02	1.49E-01
19	singlet	-67.867332	5.29	42681	234.301	8.97E-03	2.38E-01	6.73E-02	-8.93E-02	2.63E-01
20	singlet	-67.865595	5.34	43062	232.227	3.32E-02	4.36E-02	-4.30E-01	-2.58E-01	5.04E-01
21	singlet	-67.865213	5.35	43146	231.776	3.61E-01	-1.53	-6.30E-01	-1.23E-01	1.65
22	singlet	-67.862024	5.44	43845	228.076	9.69E-03	-2.23E-01	1.37E-01	-6.12E-02	2.69E-01
23	singlet	-67.860640	5.47	44149	226.507	9.71E-02	2.65E-01	-4.55E-01	-6.68E-01	8.51E-01
24	singlet	-67.859069	5.52	44494	224.751	1.95E-03	-6.22E-02	9.48E-02	-4.02E-02	1.20E-01
25	singlet	-67.855780	5.61	45216	221.163	2.51E-02	3.94E-02	-4.00E-01	1.45E-01	4.27E-01
26	singlet	-67.855508	5.61	45276	220.872	1.08E-01	-8.52E-02	5.99E-01	-6.50E-01	8.88E-01
27	singlet	-67.853537	5.67	45708	218.782	1.15E-02	8.02E-02	1.27E-01	2.45E-01	2.88E-01
28	singlet	-67.853029	5.68	45820	218.249	4.42E-03	4.34E-02	1.71E-01	2.11E-02	1.78E-01
29	singlet	-67.852612	5.69	45911	217.814	7.01E-04	-8.54E-03	4.40E-02	5.49E-02	7.09E-02
30	singlet	-67.852130	5.71	46017	217.313	1.13E-02	6.91E-02	1.29E-01	2.43E-01	2.84E-01
31	singlet	-67.851876	5.71	46073	217.051	4.03E-03	1.48E-01	5.98E-02	-5.50E-02	1.69E-01
32	singlet	-67.850794	5.74	46310	215.938	6.74E-03	-1.20E-01	1.65E-01	-7.91E-02	2.19E-01
33	singlet	-67.849356	5.78	46626	214.476	4.34E-02	-4.72E-01	-2.88E-01	-3.93E-03	5.53E-01
34	singlet	-67.849246	5.78	46650	214.365	3.21E-02	-1.82E-01	2.70E-01	3.46E-01	4.76E-01
35	singlet	-67.848072	5.82	46908	213.187	1.88E-03	-1.86E-03	1.08E-01	-3.88E-02	1.14E-01
36	singlet	-67.846114	5.87	47337	211.252	1.77E-03	-4.42E-03	6.61E-02	-8.92E-02	1.11E-01
37	singlet	-67.845650	5.88	47439	210.798	1.85E-02	-2.74E-01	1.33E-01	1.88E-01	3.58E-01
38	singlet	-67.844498	5.91	47692	209.681	4.86E-04	5.24E-02	-2.45E-02	-1.77E-03	5.79E-02
39	singlet	-67.843741	5.93	47858	208.953	3.57E-03	-9.82E-02	-3.25E-02	1.17E-01	1.56E-01
40	singlet	-67.843073	5.95	48005	208.314	2.88E-02	-2.20E-01	2.11E-01	-3.23E-01	4.44E-01
41	singlet	-67.842033	5.98	48233	207.329	1.80E-01	-3.80E-01	8.71E-01	-5.75E-01	1.11
42	singlet	-67.840738	6.02	48517	206.114	4.04E-02	8.66E-02	4.23E-01	2.95E-01	5.23E-01
43	singlet	-67.839896	6.04	48702	205.332	2.21E-02	-3.27E-02	-3.82E-01	-4.70E-02	3.87E-01
44	singlet	-67.839063	6.06	48885	204.565	2.97E-03	-3.81E-02	5.51E-02	-1.24E-01	1.41E-01
45	singlet	-67.837990	6.09	49120	203.583	1.49E-02	-1.54E-02	2.44E-01	-2.01E-01	3.16E-01
46	singlet	-67.837779	6.10	49167	203.392	5.26E-02	-1.42E-01	4.32E-01	3.80E-01	5.93E-01
47	singlet	-67.836987	6.12	49341	202.675	1.40E-02	-4.45E-02	-2.63E-01	1.49E-01	3.06E-01
48	singlet	-67.836279	6.14	49496	202.039	2.56E-03	-1.51E-02	1.28E-02	1.29E-01	1.30E-01
49	singlet	-67.835541	6.16	49658	201.380	1.14E-02	3.24E-02	-2.72E-01	-1.58E-02	2.75E-01
50	singlet	-67.834390	6.19	49911	200.360	1.46E-03	6.66E-02	-6.32E-02	3.49E-02	9.83E-02
51	singlet	-67.834011	6.20	49994	200.028	2.08E-02	-1.04E-01	-3.45E-01	-8.58E-02	3.70E-01
52	singlet	-67.833824	6.20	50035	199.864	3.71E-02	-3.05E-03	-1.89E-01	-4.56E-01	4.94E-01
53	singlet	-67.833441	6.21	50119	199.529	1.12E-02	-1.98E-01	1.84E-01	-9.10E-04	2.71E-01
54	singlet	-67.833293	6.22	50151	199.399	1.42E-01	7.21E-02	8.67E-01	4.18E-01	9.66E-01
55	singlet	-67.832516	6.24	50322	198.724	2.35E-02	2.96E-03	-3.00E-01	-2.52E-01	3.92E-01
56	singlet	-67.831762	6.26	50487	198.072	6.69E-03	-2.08E-01	5.95E-03	-7.70E-03	2.08E-01
57	singlet	-67.831550	6.27	50534	197.889	7.69E-03	-7.26E-02	-1.99E-01	7.14E-02	2.23E-01
58	singlet	-67.830902	6.28	50676	197.334	6.98E-03	-1.84E-01	8.80E-02	-6.05E-02	2.12E-01
59	singlet	-67.830087	6.31	50855	196.640	4.48E-03	6.37E-02	-1.50E-01	-4.82E-02	1.70E-01
60	singlet	-67.829816	6.31	50914	196.411	2.74E-03	7.77E-02	3.82E-02	-1.01E-01	1.33E-01
61	singlet	-67.829120	6.33	51067	195.823	7.02E-03	1.97E-01	-7.82E-02	7.49E-03	2.12E-01
62	singlet	-67.828607	6.35	51180	195.392	1.47E-03	-1.46E-02	7.81E-02	5.62E-02	9.74E-02
63	singlet	-67.828058	6.36	51300	194.933	8.84E-03	1.46E-02	-3.21E-02	-2.35E-01	2.38E-01
64	singlet	-67.827469	6.38	51429	194.443	7.52E-03	-5.75E-02	-3.98E-02	2.08E-01	2.19E-01
65	singlet	-67.826828	6.39	51570	193.913	9.62E-03	-1.56E-02	-1.60E-01	-1.88E-01	2.47E-01
66	singlet	-67.826736	6.40	51590	193.837	2.74E-03	-1.64E-02	8.55E-02	9.96E-02	1.32E-01
67	singlet	-67.826011	6.42	51749	193.241	3.15E-03	4.01E-02	2.44E-02	-1.33E-01	1.41E-01
68	singlet	-67.825236	6.44	51919	192.608	1.76E-02	5.11E-02	3.30E-01	-7.11E-03	3.34E-01
69	singlet	-67.824824	6.45	52010	192.273	3.48E-02	2.67E-02	4.01E-01	-2.42E-01	4.69E-01
70	singlet	-67.824282	6.46	52129	191.834	3.22E-02	9.75E-02	4.27E-01	-1.07E-01	4.51E-01
71	singlet	-67.823604	6.48	52278	191.288	5.07E-03	2.85E-02	-1.13E-01	-1.34E-01	1.78E-01
72	singlet	-67.822948	6.50	52422	190.762	2.12E-03	8.31E-02	-8.00E-02	-5.13E-03	1.15E-01
73	singlet	-67.822597	6.51	52499	190.483	2.14E-03	-9.05E-02	-6.25E-02	-3.69E-02	1.16E-01
74	singlet	-67.822228	6.52	52580	190.190	6.90E-04	-3.91E-02	5.17E-02	1.01E-02	6.57E-02
75	singlet	-67.821664	6.53	52704	189.742	3.01E-04	-7.34E-03	3.76E-03	-4.25E-02	4.33E-02
76	singlet	-67.821539	6.54	52731	189.644	2.26E-03	-5.45E-02	-6.66E-02	-8.17E-02	1.18E-01
77	singlet	-67.821089	6.55	52830	189.290	2.11E-02	-6.54E-02	2.95E-01	-1.99E-01	3.62E-01
78	singlet	-67.819756	6.59	53122	188.247	4.39E-02	2.83E-01	-3.27E-01	2.90E-01	5.21E-01
79	singlet	-67.819535	6.59	53171	188.076	1.44E-03	-4.95E-03	-8.16E-02	-4.77E-02	9.47E-02
80	singlet	-67.819260	6.60	53231	187.862	2.25E-02	3.22E-01	1.09E-01	1.53E-01	3.73E-01
81	singlet	-67.818039	6.63	53499	186.921	1.05E-02	4.27E-02	4.48E-02	-2.47E-01	2.54E-01
82	singlet	-67.817335	6.65	53654	186.383	5.88E-02	3.51E-02	5.76E-01	-1.68E-01	6.01E-01
83	singlet	-67.816895	6.66	53750	186.048	4.30E-02	-5.15E-03	-4.79E-01	1.82E-01	5.13E-01
84	singlet	-67.816133	6.68	53917	185.471	2.72E-02	-1.13E-01	3.14E-02	-3.90E-01	4.07E-01
85	singlet	-67.814965	6.72	54174	184.593	3.14E-01	3.80E-01	1.07	-7.82E-01	1.38
86	singlet	-67.814884	6.72	54192	184.533	1.92E-02	-3.12E-01	1.31E-01	3.82E-02	3.41E-01
87	singlet	-67.813759	6.75	54438	183.696	7.42E-02	-4.61E-02	-5.23E-01	4.15E-01	6.70E-01
88	singlet	-67.813490	6.76	54498	183.496	1.42E-02	1.29E-01	2.45E-01	9.63E-02	2.93E-01
89	singlet	-67.813417	6.76	54514	183.443	1.07E-01	2.50E-01	5.39E-01	-5.43E-01	8.05E-01
90	singlet	-67.813198	6.76	54561	183.281	3.41E-02	-1.43E-01	3.97E-01	-1.64E-01	4.53E-01
91	singlet	-67.812984	6.77	54609	183.123	4.22E-02	-1.14E-01	-2.92E-01	3.95E-01	5.04E-01
92	singlet	-67.812811	6.78	54646	182.996	1.34E-01	-2.30E-01	5.84E-01	-6.42E-01	8.98E-01
93	singlet	-67.812010	6.80	54822	182.409	1.41E-02	-1.14E-01	-2.05E-01	1.72E-01	2.91E-01
94	singlet	-67.811702	6.81	54890	182.185	2.21E-02	3.58E-01	5.31E-02	4.14E-02	3.64E-01
95	singlet	-67.811176	6.82	55005	181.803	2.34E-02	4.85E-03	2.38E-01	-2.88E-01	3.74E-01
96	singlet	-67.810861	6.83	55075	181.574	2.30E-02	-1.20E-01	1.52E-01	-3.16E-01	3.71E-01
97	singlet	-67.810655	6.83	55120	181.425	6.38E-03	-1.86E-01	-4.22E-02	-4.10E-02	1.95E-01
98	singlet	-67.810551	6.84	55142	181.350	2.12E-02	-4.07E-02	2.98E-01	-1.90E-01	3.56E-01
99	singlet	-67.810194	6.85	55221	181.093	1.29E-03	-4.16E-02	7.45E-02	2.12E-02	8.79E-02
100	singlet	-67.809987	6.85	55266	180.944	8.23E-02	1.44E-01	5.67E-01	-3.84E-01	7.00E-01
101	singlet	-67.809789	6.86	55310	180.801	4.01E-03	-2.63E-02	-1.49E-01	2.87E-02	1.54E-01
102	singlet	-67.808969	6.88	55490	180.216	2.43E-02	-1.38E-03	-1.58E-01	3.45E-01	3.80E-01
103	singlet	-67.808691	6.89	55551	180.018	6.02E-03	-6.81E-02	-1.74E-01	2.37E-02	1.88E-01
104	singlet	-67.808525	6.89	55587	179.900	1.44E-02	-2.72E-02	2.55E-01	1.39E-01	2.92E-01
105	singlet	-67.808273	6.90	55642	179.721	6.45E-03	8.71E-02	-1.59E-01	7.21E-02	1.95E-01
106	singlet	-67.807897	6.91	55725	179.454	1.37E-02	2.61E-01	3.11E-03	1.13E-01	2.84E-01
107	singlet	-67.807699	6.91	55768	179.315	6.06E-02	8.81E-02	4.19E-01	-4.17E-01	5.98E-01
108	singlet	-67.807313	6.92	55853	179.042	2.39E-01	5.24E-01	-7.49E-01	7.59E-01	1.18
109	singlet	-67.806987	6.93	55925	178.814	8.63E-02	-5.97E-01	2.85E-01	-2.62E-01	7.12E-01
110	singlet	-67.806727	6.94	55982	178.631	1.41E-02	2.45E-01	-1.91E-02	1.51E-01	2.88E-01
111	singlet	-67.806574	6.94	56015	178.524	4.86E-02	-1.47E-01	-4.08E-01	3.11E-01	5.34E-01
112	singlet	-67.806028	6.96	56135	178.143	5.30E-03	5.81E-02	-9.17E-02	1.39E-01	1.76E-01
113	singlet	-67.805727	6.97	56201	177.934	1.04E-01	2.84E-01	-6.08E-01	4.02E-01	7.83E-01
114	singlet	-67.804416	7.00	56489	177.027	3.75E-03	2.78E-02	5.42E-03	-1.45E-01	1.47E-01
115	singlet	-67.803794	7.02	56626	176.601	2.59E-02	-1.06E-02	-6.24E-02	3.83E-01	3.88E-01
116	singlet	-67.803704	7.02	56645	176.539	3.78E-03	-7.49E-02	7.10E-02	1.06E-01	1.48E-01
117	singlet	-67.803342	7.03	56725	176.292	1.67E-02	1.65E-02	-2.97E-01	-8.97E-02	3.11E-01
118	singlet	-67.802964	7.04	56808	176.034	5.52E-04	-2.22E-02	-3.51E-02	-3.83E-02	5.65E-02
119	singlet	-67.802845	7.05	56834	175.954	6.36E-03	-1.56E-01	-8.73E-02	6.83E-02	1.91E-01
120	singlet	-67.801767	7.08	57070	175.224	1.74E-03	-1.66E-02	-8.88E-02	4.35E-02	1.00E-01
121	singlet	-67.801644	7.08	57097	175.141	2.73E-02	1.04E-01	-2.58E-01	-2.83E-01	3.97E-01
122	singlet	-67.800968	7.10	57246	174.688	1.01E-02	1.10E-01	1.34E-01	-1.66E-01	2.41E-01
123	singlet	-67.800396	7.11	57371	174.305	1.84E-02	1.96E-01	1.53E-02	-2.58E-01	3.25E-01
124	singlet	-67.799416	7.14	57586	173.654	3.59E-03	-6.27E-02	6.82E-02	-1.09E-01	1.43E-01
125	singlet	-67.798842	7.16	57712	173.275	1.91E-02	2.27E-01	2.08E-01	-1.18E-01	3.30E-01
126	singlet	-67.798480	7.17	57792	173.037	8.18E-03	1.73E-01	2.62E-02	-1.25E-01	2.15E-01
127	singlet	-67.798209	7.17	57851	172.859	1.25E-02	-1.44E-01	-1.57E-01	-1.60E-01	2.67E-01
128	singlet	-67.798041	7.18	57888	172.749	1.80E-02	-1.41E-02	-2.44E-01	-2.07E-01	3.20E-01
129	singlet	-67.797213	7.20	58070	172.208	1.50E-02	-9.71E-02	2.58E-01	-9.53E-02	2.92E-01
130	singlet	-67.796734	7.21	58175	171.897	5.18E-03	-1.21E-01	-1.20E-01	4.27E-03	1.71E-01
131	singlet	-67.795883	7.24	58362	171.347	1.18E-02	-1.48E-01	-1.59E-01	1.39E-01	2.58E-01
132	singlet	-67.795829	7.24	58374	171.312	5.57E-04	7.36E-03	-1.57E-02	-5.33E-02	5.60E-02
133	singlet	-67.795448	7.25	58457	171.067	6.95E-03	-1.23E-01	9.89E-02	1.19E-01	1.97E-01
134	singlet	-67.795074	7.26	58539	170.827	4.79E-02	5.17E-01	-2.47E-02	3.39E-02	5.19E-01
135	singlet	-67.794638	7.27	58635	170.548	2.63E-02	-3.73E-01	-7.74E-02	-4.83E-02	3.84E-01
136	singlet	-67.794515	7.27	58662	170.470	2.98E-02	-3.88E-01	-1.21E-01	-4.82E-02	4.09E-01
137	singlet	-67.794249	7.28	58720	170.300	3.65E-02	-3.86E-01	-1.23E-01	-2.01E-01	4.52E-01
138	singlet	-67.794155	7.28	58741	170.240	1.06E-02	1.83E-01	-1.17E-02	1.61E-01	2.44E-01
139	singlet	-67.793916	7.29	58793	170.089	8.41E-03	-5.51E-02	2.07E-01	3.05E-02	2.17E-01
140	singlet	-67.792637	7.32	59074	169.281	3.25E-03	-3.13E-02	8.43E-02	1.00E-01	1.34E-01
141	singlet	-67.792465	7.33	59112	169.173	4.54E-03	-1.36E-01	-8.18E-02	3.95E-03	1.59E-01
142	singlet	-67.792191	7.34	59172	169.000	5.92E-03	-5.29E-02	1.23E-01	-1.22E-01	1.81E-01
143	singlet	-67.791759	7.35	59267	168.730	4.55E-03	-3.43E-02	-1.55E-01	-1.19E-03	1.58E-01
144	singlet	-67.791500	7.36	59324	168.569	2.98E-03	-8.54E-02	-9.25E-02	2.66E-02	1.28E-01
145	singlet	-67.790735	7.38	59492	168.093	8.94E-03	-1.35E-01	-5.42E-02	-1.67E-01	2.22E-01
146	singlet	-67.790476	7.38	59548	167.933	1.94E-02	3.08E-01	-1.09E-01	2.31E-02	3.28E-01
147	singlet	-67.790109	7.39	59629	167.706	4.29E-03	1.19E-01	9.47E-02	-2.39E-02	1.54E-01
148	singlet	-67.789859	7.40	59684	167.551	5.12E-03	-9.33E-02	-1.04E-01	9.27E-02	1.68E-01
149	singlet	-67.789531	7.41	59756	167.349	2.70E-03	-4.52E-02	9.80E-02	-5.70E-02	1.22E-01
150	singlet	-67.789072	7.42	59857	167.068	3.16E-03	-4.20E-02	8.01E-02	9.61E-02	1.32E-01
151	singlet	-67.788927	7.43	59888	166.979	1.45E-03	3.28E-02	-6.89E-03	8.29E-02	8.94E-02
152	singlet	-67.787855	7.45	60124	166.325	2.73E-03	-3.13E-02	-1.17E-01	-1.32E-02	1.22E-01
153	singlet	-67.787435	7.47	60216	166.071	4.58E-03	-1.40E-01	-6.88E-02	-2.08E-02	1.58E-01
154	singlet	-67.787313	7.47	60243	165.997	3.94E-03	1.19E-01	5.29E-02	-6.69E-02	1.46E-01
155	singlet	-67.786506	7.49	60420	165.510	5.71E-03	1.42E-01	1.50E-02	-1.02E-01	1.76E-01
156	singlet	-67.785967	7.51	60538	165.187	1.53E-03	2.74E-02	7.42E-02	4.52E-02	9.12E-02
157	singlet	-67.785828	7.51	60569	165.104	1.46E-02	2.36E-01	-1.16E-01	1.01E-01	2.82E-01
158	singlet	-67.784869	7.54	60779	164.532	2.66E-03	-1.13E-01	4.03E-02	-2.39E-03	1.20E-01
159	singlet	-67.784783	7.54	60798	164.481	5.07E-03	1.20E-01	2.68E-02	-1.10E-01	1.65E-01
160	singlet	-67.784455	7.55	60870	164.286	1.50E-02	2.56E-02	1.78E-01	-2.20E-01	2.84E-01
161	singlet	-67.784385	7.55	60885	164.245	2.53E-03	1.08E-01	2.95E-02	-3.36E-02	1.17E-01
162	singlet	-67.784126	7.56	60942	164.092	9.57E-03	3.58E-02	-7.23E-03	2.24E-01	2.27E-01
163	singlet	-67.783937	7.56	60984	163.980	1.42E-02	1.01E-01	2.58E-01	-1.44E-02	2.77E-01
164	singlet	-67.783268	7.58	61130	163.586	3.25E-02	3.08E-01	2.50E-01	-1.31E-01	4.18E-01
165	singlet	-67.782507	7.60	61297	163.141	1.34E-02	2.52E-01	-8.47E-02	3.43E-02	2.68E-01
166	singlet	-67.781906	7.62	61429	162.790	5.71E-02	4.57E-01	-3.03E-01	6.95E-02	5.53E-01
167	singlet	-67.781828	7.62	61447	162.745	1.05E-02	2.76E-02	-2.32E-01	-3.94E-02	2.37E-01
168	singlet	-67.781601	7.62	61496	162.613	1.52E-03	3.37E-02	6.91E-02	-4.70E-02	9.02E-02
169	singlet	-67.781135	7.64	61599	162.343	1.53E-02	2.18E-01	-1.78E-01	-4.51E-02	2.86E-01
170	singlet	-67.780998	7.64	61629	162.264	2.93E-03	1.10E-01	5.23E-03	-5.96E-02	1.25E-01
171	singlet	-67.780094	7.67	61827	161.743	2.10E-02	-1.91E-01	-2.53E-01	-1.06E-01	3.34E-01
172	singlet	-67.779872	7.67	61876	161.616	9.86E-03	-1.92E-01	2.61E-02	-1.21E-01	2.29E-01
173	singlet	-67.779497	7.68	61958	161.401	9.78E-03	1.57E-01	-1.48E-01	7.07E-02	2.28E-01
174	singlet	-67.779153	7.69	62034	161.205	5.88E-03	7.30E-02	-1.46E-01	-6.56E-02	1.76E-01
175	singlet	-67.778595	7.71	62156	160.887	1.48E-03	5.08E-02	-2.59E-02	-6.78E-02	8.86E-02
176	singlet	-67.778282	7.71	62225	160.709	2.21E-02	-8.95E-03	3.11E-01	-1.41E-01	3.42E-01
177	singlet	-67.777577	7.73	62379	160.311	8.06E-03	-1.16E-01	1.70E-01	3.37E-03	2.06E-01
178	singlet	-67.777239	7.74	62454	160.121	1.47E-02	2.01E-02	2.77E-01	1.88E-02	2.78E-01
179	singlet	-67.777003	7.75	62505	159.988	2.51E-02	3.63E-01	-5.00E-03	-1.96E-02	3.64E-01
180	singlet	-67.776472	7.76	62622	159.690	5.15E-03	-1.59E-02	1.11E-01	-1.20E-01	1.64E-01
181	singlet	-67.776064	7.78	62711	159.462	1.17E-02	1.71E-01	6.64E-02	-1.66E-01	2.48E-01
182	singlet	-67.775873	7.78	62753	159.356	2.93E-03	-5.17E-02	-6.91E-02	8.89E-02	1.23E-01
183	singlet	-67.775328	7.80	62873	159.052	7.79E-03	-1.32E-01	-1.23E-01	8.95E-02	2.02E-01
184	singlet	-67.775055	7.80	62933	158.901	9.15E-03	-1.95E-01	-1.84E-02	-9.58E-02	2.18E-01
185	singlet	-67.774790	7.81	62991	158.754	1.55E-03	5.59E-02	6.15E-02	3.46E-02	9.01E-02
186	singlet	-67.774473	7.82	63061	158.579	1.05E-02	5.91E-02	1.43E-01	1.75E-01	2.34E-01
187	singlet	-67.774354	7.82	63087	158.514	7.40E-03	5.65E-02	1.25E-01	1.39E-01	1.96E-01
188	singlet	-67.774126	7.83	63137	158.388	7.09E-03	-1.04E-01	-1.32E-01	9.13E-02	1.92E-01
189	singlet	-67.773773	7.84	63214	158.194	5.30E-03	7.07E-02	2.84E-02	-1.47E-01	1.66E-01
190	singlet	-67.773525	7.84	63269	158.058	4.56E-03	-9.95E-02	5.83E-02	-1.02E-01	1.54E-01
191	singlet	-67.773355	7.85	63306	157.964	1.58E-02	2.79E-01	6.42E-02	-3.82E-03	2.87E-01
192	singlet	-67.773135	7.85	63354	157.844	3.02E-03	-4.61E-03	-1.11E-01	5.61E-02	1.25E-01
193	singlet	-67.772861	7.86	63415	157.694	8.37E-03	-1.35E-01	-5.79E-02	-1.47E-01	2.08E-01
194	singlet	-67.772660	7.87	63459	157.585	1.15E-02	2.84E-02	-9.85E-02	-2.21E-01	2.44E-01
195	singlet	-67.772476	7.87	63499	157.484	8.97E-03	-2.06E-01	5.86E-02	-2.27E-02	2.15E-01
196	singlet	-67.771976	7.89	63609	157.213	2.28E-03	9.87E-02	-2.17E-02	4.02E-02	1.08E-01
197	singlet	-67.771406	7.90	63734	156.904	3.19E-02	-3.72E-01	1.36E-01	-8.84E-02	4.06E-01
198	singlet	-67.771335	7.90	63749	156.866	1.03E-03	5.99E-02	1.65E-02	-3.87E-02	7.32E-02
199	singlet	-67.770973	7.91	63829	156.671	2.17E-02	-3.26E-01	-1.89E-02	7.03E-02	3.34E-01
200	singlet	-67.770897	7.92	63845	156.630	5.37E-02	-5.17E-01	8.65E-02	-3.57E-02	5.26E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.13Osc. strength : 4.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.6923	94a	-1.0668	5.31
89a	-6.6923	95a	-0.8740	34.05
89a	-6.6923	96a	-0.6196	1.21
90a	-6.6722	94a	-1.0668	51.23
90a	-6.6722	95a	-0.8740	2.73
93a	-6.0408	94a	-1.0668	2.27

2 singlet∆E (eV): 4.13Osc. strength : 4.67E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.6923	94a	-1.0668	49.09
89a	-6.6923	95a	-0.8740	3.05
90a	-6.6722	94a	-1.0668	3.82
90a	-6.6722	95a	-0.8740	36.94
90a	-6.6722	96a	-0.6196	1.39
91a	-6.6021	94a	-1.0668	1.28
92a	-6.3190	94a	-1.0668	1.35
92a	-6.3190	95a	-0.8740	1.31

3 singlet∆E (eV): 4.22Osc. strength : 4.05E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.6722	94a	-1.0668	1.18
92a	-6.3190	94a	-1.0668	1.28
93a	-6.0408	94a	-1.0668	93.63

4 singlet∆E (eV): 4.49Osc. strength : 6.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.3190	94a	-1.0668	7.33
93a	-6.0408	95a	-0.8740	76.55
93a	-6.0408	96a	-0.6196	12.02

5 singlet∆E (eV): 4.56Osc. strength : 1.09E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-6.6722	94a	-1.0668	1.37
92a	-6.3190	94a	-1.0668	77.22
93a	-6.0408	95a	-0.8740	12.29
93a	-6.0408	96a	-0.6196	3.93

6 singlet∆E (eV): 4.58Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.3190	94a	-1.0668	8.81
93a	-6.0408	95a	-0.8740	7.05
93a	-6.0408	96a	-0.6196	78.71

7 singlet∆E (eV): 4.73Osc. strength : 5.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6021	94a	-1.0668	1.41
92a	-6.3190	95a	-0.8740	71.73
92a	-6.3190	96a	-0.6196	21.89

8 singlet∆E (eV): 4.82Osc. strength : 8.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	1.15
87a	-7.3309	96a	-0.6196	1.54
91a	-6.6021	95a	-0.8740	1.12
92a	-6.3190	95a	-0.8740	5.05
92a	-6.3190	96a	-0.6196	29.08
92a	-6.3190	97a	-0.3891	1.12
93a	-6.0408	97a	-0.3891	54.81

9 singlet∆E (eV): 4.85Osc. strength : 3.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	96a	-0.6196	1.26
92a	-6.3190	95a	-0.8740	17.6
92a	-6.3190	96a	-0.6196	42.75
93a	-6.0408	97a	-0.3891	33.45

10 singlet∆E (eV): 4.91Osc. strength : 1.56E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	94a	-1.0668	1.58
89a	-6.6923	94a	-1.0668	1.68
91a	-6.6021	94a	-1.0668	88.62

11 singlet∆E (eV): 5.01Osc. strength : 8.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	1.12
88a	-7.1159	97a	-0.3891	2.05
91a	-6.6021	95a	-0.8740	39.31
91a	-6.6021	96a	-0.6196	26.05
92a	-6.3190	97a	-0.3891	22.21

12 singlet∆E (eV): 5.03Osc. strength : 1.10E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.6923	95a	-0.8740	1.03
89a	-6.6923	96a	-0.6196	1.74
91a	-6.6021	95a	-0.8740	36.01
92a	-6.3190	97a	-0.3891	50.8
93a	-6.0408	98a	-0.1443	2.37

13 singlet∆E (eV): 5.10Osc. strength : 2.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6021	95a	-0.8740	2.67
91a	-6.6021	99a	0.1089	2.68
93a	-6.0408	98a	-0.1443	88.55

14 singlet∆E (eV): 5.12Osc. strength : 6.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.1159	97a	-0.3891	1.77
89a	-6.6923	96a	-0.6196	1.12
91a	-6.6021	95a	-0.8740	12.77
91a	-6.6021	96a	-0.6196	62.84
91a	-6.6021	97a	-0.3891	1.86
92a	-6.3190	97a	-0.3891	11.63
93a	-6.0408	97a	-0.3891	2.36

15 singlet∆E (eV): 5.16Osc. strength : 3.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.6923	96a	-0.6196	1.43
89a	-6.6923	97a	-0.3891	20.65
90a	-6.6722	95a	-0.8740	5.45
90a	-6.6722	96a	-0.6196	63.13
91a	-6.6021	97a	-0.3891	3.12

16 singlet∆E (eV): 5.19Osc. strength : 8.67E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.6923	95a	-0.8740	4.5
89a	-6.6923	96a	-0.6196	59.26
90a	-6.6722	96a	-0.6196	2.06
90a	-6.6722	97a	-0.3891	25.92
92a	-6.3190	97a	-0.3891	5.57

17 singlet∆E (eV): 5.28Osc. strength : 4.82E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.6923	94a	-1.0668	18.37
89a	-6.6923	95a	-0.8740	27.13
89a	-6.6923	97a	-0.3891	1.04
90a	-6.6722	94a	-1.0668	21.95
90a	-6.6722	95a	-0.8740	22.76
90a	-6.6722	96a	-0.6196	1.02
91a	-6.6021	97a	-0.3891	3.65

18 singlet∆E (eV): 5.28Osc. strength : 2.87E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.1159	96a	-0.6196	4.94
89a	-6.6923	94a	-1.0668	13.16
89a	-6.6923	95a	-0.8740	3.77
90a	-6.6722	94a	-1.0668	2.59
90a	-6.6722	95a	-0.8740	17.72
91a	-6.6021	97a	-0.3891	50.11
92a	-6.3190	97a	-0.3891	1.11

19 singlet∆E (eV): 5.29Osc. strength : 8.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.1159	96a	-0.6196	2.67
89a	-6.6923	94a	-1.0668	9.54
89a	-6.6923	95a	-0.8740	22.61
89a	-6.6923	96a	-0.6196	1.75
89a	-6.6923	97a	-0.3891	2.94
90a	-6.6722	94a	-1.0668	16.16
90a	-6.6722	95a	-0.8740	11.64
90a	-6.6722	96a	-0.6196	2.59
90a	-6.6722	97a	-0.3891	1.05
91a	-6.6021	97a	-0.3891	24.44

20 singlet∆E (eV): 5.34Osc. strength : 3.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6021	98a	-0.1443	13.08
92a	-6.3190	98a	-0.1443	20.51
92a	-6.3190	99a	0.1089	2.99
93a	-6.0408	99a	0.1089	56.47

21 singlet∆E (eV): 5.35Osc. strength : 3.61E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	95a	-0.8740	9.72
88a	-7.1159	94a	-1.0668	80.68

22 singlet∆E (eV): 5.44Osc. strength : 9.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	94a	-1.0668	1.15
88a	-7.1159	95a	-0.8740	1.13
91a	-6.6021	98a	-0.1443	5.37
92a	-6.3190	98a	-0.1443	51.06
92a	-6.3190	100a	0.2852	1.45
92a	-6.3190	101a	0.3297	6.66
92a	-6.3190	102a	0.3772	1.78
93a	-6.0408	99a	0.1089	14.29
93a	-6.0408	100a	0.2852	5.52
93a	-6.0408	101a	0.3297	2.91

23 singlet∆E (eV): 5.47Osc. strength : 9.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	94a	-1.0668	46.36
88a	-7.1159	95a	-0.8740	42.52
92a	-6.3190	98a	-0.1443	1.17

24 singlet∆E (eV): 5.52Osc. strength : 1.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6021	98a	-0.1443	1.98
92a	-6.3190	100a	0.2852	2.71
92a	-6.3190	102a	0.3772	1.01
93a	-6.0408	100a	0.2852	44.43
93a	-6.0408	101a	0.3297	37.15
93a	-6.0408	102a	0.3772	6.37

25 singlet∆E (eV): 5.61Osc. strength : 2.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.6923	98a	-0.1443	8.78
89a	-6.6923	99a	0.1089	22.62
90a	-6.6722	97a	-0.3891	1.94
90a	-6.6722	98a	-0.1443	41.56
90a	-6.6722	99a	0.1089	5.17
90a	-6.6722	101a	0.3297	2.15
92a	-6.3190	99a	0.1089	2.47
92a	-6.3190	101a	0.3297	1.04
93a	-6.0408	101a	0.3297	1.07

26 singlet∆E (eV): 5.61Osc. strength : 1.08E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.6923	97a	-0.3891	1.2
89a	-6.6923	98a	-0.1443	38.49
89a	-6.6923	99a	0.1089	6.96
89a	-6.6923	101a	0.3297	1.42
89a	-6.6923	103a	0.6483	1.44
90a	-6.6722	98a	-0.1443	10.11
90a	-6.6722	99a	0.1089	26.33
91a	-6.6021	98a	-0.1443	2.86
92a	-6.3190	99a	0.1089	1.61

27 singlet∆E (eV): 5.67Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.0408	100a	0.2852	25.31
93a	-6.0408	101a	0.3297	5.24
93a	-6.0408	102a	0.3772	60.91

28 singlet∆E (eV): 5.68Osc. strength : 4.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	94a	-1.0668	35.81
88a	-7.1159	95a	-0.8740	39.7
88a	-7.1159	96a	-0.6196	6.98
89a	-6.6923	96a	-0.6196	2.29
90a	-6.6722	97a	-0.3891	4.22
91a	-6.6021	94a	-1.0668	1.49
91a	-6.6021	97a	-0.3891	1.54

29 singlet∆E (eV): 5.69Osc. strength : 7.01E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	94a	-1.0668	4.36
88a	-7.1159	95a	-0.8740	2.19
89a	-6.6923	96a	-0.6196	25.04
89a	-6.6923	97a	-0.3891	5.2
90a	-6.6722	96a	-0.6196	2.57
90a	-6.6722	97a	-0.3891	49.92
93a	-6.0408	102a	0.3772	1.43

30 singlet∆E (eV): 5.71Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	94a	-1.0668	1.43
88a	-7.1159	95a	-0.8740	3.69
90a	-6.6722	97a	-0.3891	1.56
90a	-6.6722	98a	-0.1443	1.82
91a	-6.6021	98a	-0.1443	9.44
92a	-6.3190	98a	-0.1443	12.4
92a	-6.3190	99a	0.1089	2.48
92a	-6.3190	100a	0.2852	1.52
92a	-6.3190	101a	0.3297	3.36
93a	-6.0408	99a	0.1089	10.87

Warning: Σc²_i < 50 %

31 singlet∆E (eV): 5.71Osc. strength : 4.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.6923	96a	-0.6196	1.92
89a	-6.6923	97a	-0.3891	63.38
90a	-6.6722	96a	-0.6196	22.39
90a	-6.6722	97a	-0.3891	6.31

32 singlet∆E (eV): 5.74Osc. strength : 6.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	95a	-0.8740	7.47
88a	-7.1159	98a	-0.1443	5.45
89a	-6.6923	98a	-0.1443	2.83
90a	-6.6722	99a	0.1089	1.8
91a	-6.6021	98a	-0.1443	7.76
91a	-6.6021	99a	0.1089	4.99
92a	-6.3190	98a	-0.1443	1.77
92a	-6.3190	99a	0.1089	27.11
92a	-6.3190	100a	0.2852	1.4
92a	-6.3190	101a	0.3297	3.48

33 singlet∆E (eV): 5.78Osc. strength : 4.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	95a	-0.8740	71.88
88a	-7.1159	94a	-1.0668	9.61
91a	-6.6021	95a	-0.8740	1.49
92a	-6.3190	99a	0.1089	4.88
93a	-6.0408	101a	0.3297	1.56

34 singlet∆E (eV): 5.78Osc. strength : 3.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	94a	-1.0668	4.85
87a	-7.3309	97a	-0.3891	4.28
88a	-7.1159	95a	-0.8740	3.7
88a	-7.1159	96a	-0.6196	71.02
91a	-6.6021	97a	-0.3891	4.61

35 singlet∆E (eV): 5.82Osc. strength : 1.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.1159	98a	-0.1443	2.22
91a	-6.6021	98a	-0.1443	43.15
91a	-6.6021	99a	0.1089	5.74
92a	-6.3190	99a	0.1089	15.7
93a	-6.0408	99a	0.1089	5.97
93a	-6.0408	101a	0.3297	10.28
93a	-6.0408	102a	0.3772	3.94
93a	-6.0408	103a	0.6483	2.77

36 singlet∆E (eV): 5.87Osc. strength : 1.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	94a	-1.0668	1.94
84a	-8.2082	96a	-0.6196	5.66
84a	-8.2082	97a	-0.3891	3.15
85a	-8.1547	94a	-1.0668	18.91
85a	-8.1547	95a	-0.8740	1.87
85a	-8.1547	96a	-0.6196	29.13
85a	-8.1547	97a	-0.3891	18.2
87a	-7.3309	95a	-0.8740	2.11
87a	-7.3309	96a	-0.6196	1.69
88a	-7.1159	96a	-0.6196	1.71

37 singlet∆E (eV): 5.88Osc. strength : 1.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	96a	-0.6196	1.35
85a	-8.1547	94a	-1.0668	1.55
85a	-8.1547	97a	-0.3891	1.22
88a	-7.1159	98a	-0.1443	2.8
91a	-6.6021	99a	0.1089	7.41
91a	-6.6021	101a	0.3297	1.99
92a	-6.3190	98a	-0.1443	3
92a	-6.3190	99a	0.1089	23.95
92a	-6.3190	100a	0.2852	17.32
92a	-6.3190	101a	0.3297	14.01

38 singlet∆E (eV): 5.91Osc. strength : 4.86E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	96a	-0.6196	1.21
84a	-8.2082	94a	-1.0668	12.06
84a	-8.2082	95a	-0.8740	2.61
84a	-8.2082	96a	-0.6196	30.46
84a	-8.2082	97a	-0.3891	16.34
85a	-8.1547	94a	-1.0668	3.91
85a	-8.1547	96a	-0.6196	11.31
85a	-8.1547	97a	-0.3891	4.02
86a	-7.9804	94a	-1.0668	1.23
86a	-7.9804	96a	-0.6196	1.62

39 singlet∆E (eV): 5.93Osc. strength : 3.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.1159	98a	-0.1443	4.14
91a	-6.6021	98a	-0.1443	6.34
91a	-6.6021	99a	0.1089	13.69
91a	-6.6021	100a	0.2852	3.35
92a	-6.3190	98a	-0.1443	1.5
92a	-6.3190	99a	0.1089	4.11
92a	-6.3190	100a	0.2852	3.69
92a	-6.3190	101a	0.3297	19.82
92a	-6.3190	102a	0.3772	2.79
92a	-6.3190	103a	0.6483	1.64

40 singlet∆E (eV): 5.95Osc. strength : 2.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	96a	-0.6196	3.84
88a	-7.1159	97a	-0.3891	1.01
91a	-6.6021	99a	0.1089	3.15
91a	-6.6021	100a	0.2852	3.26
92a	-6.3190	100a	0.2852	31.14
92a	-6.3190	101a	0.3297	2.42
92a	-6.3190	102a	0.3772	30.83
92a	-6.3190	105a	0.7879	1.76
92a	-6.3190	106a	0.8450	1.51
93a	-6.0408	103a	0.6483	7

41 singlet∆E (eV): 5.98Osc. strength : 1.80E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	7.16
83a	-8.3364	95a	-0.8740	5.06
84a	-8.2082	95a	-0.8740	2.53
84a	-8.2082	96a	-0.6196	1.33
85a	-8.1547	94a	-1.0668	1.55
85a	-8.1547	97a	-0.3891	2.17
87a	-7.3309	96a	-0.6196	48.61
88a	-7.1159	97a	-0.3891	8.25
92a	-6.3190	100a	0.2852	3.22
92a	-6.3190	102a	0.3772	7.93

42 singlet∆E (eV): 6.02Osc. strength : 4.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	96a	-0.6196	3.64
91a	-6.6021	99a	0.1089	7.2
91a	-6.6021	100a	0.2852	14.6
91a	-6.6021	101a	0.3297	8.05
92a	-6.3190	100a	0.2852	4.55
92a	-6.3190	101a	0.3297	10.44
92a	-6.3190	102a	0.3772	27.83
92a	-6.3190	106a	0.8450	1.63
93a	-6.0408	101a	0.3297	1.21
93a	-6.0408	103a	0.6483	2.02

43 singlet∆E (eV): 6.04Osc. strength : 2.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.6021	99a	0.1089	3.09
91a	-6.6021	100a	0.2852	1.53
91a	-6.6021	101a	0.3297	5.9
91a	-6.6021	102a	0.3772	5.18
92a	-6.3190	99a	0.1089	1.08
92a	-6.3190	100a	0.2852	7.6
92a	-6.3190	101a	0.3297	10.48
92a	-6.3190	106a	0.8450	1.16
93a	-6.0408	103a	0.6483	38.01
93a	-6.0408	104a	0.7285	12.81

44 singlet∆E (eV): 6.06Osc. strength : 2.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	95a	-0.8740	1.84
85a	-8.1547	94a	-1.0668	9.84
85a	-8.1547	95a	-0.8740	3.59
85a	-8.1547	96a	-0.6196	1.2
85a	-8.1547	97a	-0.3891	1.68
87a	-7.3309	96a	-0.6196	19.94
88a	-7.1159	97a	-0.3891	53.15
91a	-6.6021	96a	-0.6196	2.17

45 singlet∆E (eV): 6.09Osc. strength : 1.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	1.95
84a	-8.2082	94a	-1.0668	10.48
84a	-8.2082	96a	-0.6196	1.04
84a	-8.2082	97a	-0.3891	1.76
85a	-8.1547	94a	-1.0668	18.88
85a	-8.1547	95a	-0.8740	22.54
85a	-8.1547	96a	-0.6196	9.44
85a	-8.1547	97a	-0.3891	5.39
86a	-7.9804	94a	-1.0668	3.07
88a	-7.1159	97a	-0.3891	16.53

46 singlet∆E (eV): 6.10Osc. strength : 5.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	98a	-0.1443	10.58
88a	-7.1159	98a	-0.1443	1.79
88a	-7.1159	99a	0.1089	11.21
91a	-6.6021	99a	0.1089	1.94
91a	-6.6021	101a	0.3297	2.81
91a	-6.6021	102a	0.3772	7.83
91a	-6.6021	103a	0.6483	2.35
91a	-6.6021	104a	0.7285	1.8
92a	-6.3190	99a	0.1089	1.63
92a	-6.3190	101a	0.3297	2.89

Warning: Σc²_i < 50 %

47 singlet∆E (eV): 6.12Osc. strength : 1.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	1.74
83a	-8.3364	95a	-0.8740	2.35
84a	-8.2082	94a	-1.0668	26.25
84a	-8.2082	95a	-0.8740	16.47
84a	-8.2082	96a	-0.6196	9.17
84a	-8.2082	97a	-0.3891	4.67
85a	-8.1547	94a	-1.0668	11.63
85a	-8.1547	95a	-0.8740	3.91
85a	-8.1547	96a	-0.6196	1.34
85a	-8.1547	97a	-0.3891	2.79

48 singlet∆E (eV): 6.14Osc. strength : 2.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	97a	-0.3891	3.84
91a	-6.6021	99a	0.1089	15.97
91a	-6.6021	102a	0.3772	1.41
92a	-6.3190	100a	0.2852	2.15
93a	-6.0408	98a	-0.1443	2.6
93a	-6.0408	103a	0.6483	10.38
93a	-6.0408	104a	0.7285	31.79
93a	-6.0408	105a	0.7879	15.24
93a	-6.0408	106a	0.8450	2.52
93a	-6.0408	109a	1.0365	2.22

49 singlet∆E (eV): 6.16Osc. strength : 1.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	95a	-0.8740	2.44
83a	-8.3364	94a	-1.0668	8.85
86a	-7.9804	94a	-1.0668	14.33
87a	-7.3309	97a	-0.3891	51.53
88a	-7.1159	96a	-0.6196	3.75
88a	-7.1159	97a	-0.3891	1.37
91a	-6.6021	97a	-0.3891	2.69
91a	-6.6021	99a	0.1089	1.18
91a	-6.6021	100a	0.2852	1.27
91a	-6.6021	101a	0.3297	1.1

50 singlet∆E (eV): 6.19Osc. strength : 1.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	97a	-0.3891	1.51
91a	-6.6021	100a	0.2852	3.27
91a	-6.6021	101a	0.3297	2.97
91a	-6.6021	105a	0.7879	1.49
91a	-6.6021	107a	0.9448	4.22
91a	-6.6021	108a	1.0221	1.16
92a	-6.3190	100a	0.2852	3.13
93a	-6.0408	104a	0.7285	3.33
93a	-6.0408	106a	0.8450	39.48
93a	-6.0408	107a	0.9448	6.21

51 singlet∆E (eV): 6.20Osc. strength : 2.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	97a	-0.3891	1.92
89a	-6.6923	98a	-0.1443	2.71
89a	-6.6923	99a	0.1089	27.91
89a	-6.6923	105a	0.7879	2.29
90a	-6.6722	98a	-0.1443	29.15
90a	-6.6722	99a	0.1089	3.06
90a	-6.6722	101a	0.3297	1.7
90a	-6.6722	102a	0.3772	1
90a	-6.6722	103a	0.6483	4.92
90a	-6.6722	104a	0.7285	2.35

52 singlet∆E (eV): 6.20Osc. strength : 3.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	98a	-0.1443	1.45
88a	-7.1159	99a	0.1089	1.16
89a	-6.6923	98a	-0.1443	24.49
89a	-6.6923	102a	0.3772	1.45
89a	-6.6923	103a	0.6483	3.27
89a	-6.6923	104a	0.7285	1.8
90a	-6.6722	98a	-0.1443	1.41
90a	-6.6722	99a	0.1089	21.4
90a	-6.6722	105a	0.7879	1.21
91a	-6.6021	102a	0.3772	1.88

53 singlet∆E (eV): 6.21Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	98a	-0.1443	1.74
88a	-7.1159	98a	-0.1443	3.97
88a	-7.1159	99a	0.1089	1.93
89a	-6.6923	98a	-0.1443	9.1
89a	-6.6923	103a	0.6483	1.14
89a	-6.6923	104a	0.7285	1.21
90a	-6.6722	99a	0.1089	8.94
91a	-6.6021	99a	0.1089	3.17
91a	-6.6021	102a	0.3772	1.63
91a	-6.6021	107a	0.9448	1.54

Warning: Σc²_i < 50 %

54 singlet∆E (eV): 6.22Osc. strength : 1.42E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	94a	-1.0668	1.4
86a	-7.9804	94a	-1.0668	2.27
87a	-7.3309	99a	0.1089	1.81
88a	-7.1159	98a	-0.1443	8.56
89a	-6.6923	98a	-0.1443	2.68
89a	-6.6923	99a	0.1089	6.18
90a	-6.6722	98a	-0.1443	5.35
90a	-6.6722	99a	0.1089	3.04
91a	-6.6021	99a	0.1089	1.49
91a	-6.6021	100a	0.2852	12.77

Warning: Σc²_i < 50 %

55 singlet∆E (eV): 6.24Osc. strength : 2.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.9804	94a	-1.0668	2.98
87a	-7.3309	98a	-0.1443	7.88
88a	-7.1159	98a	-0.1443	5.77
88a	-7.1159	99a	0.1089	5.34
88a	-7.1159	107a	0.9448	1.18
91a	-6.6021	99a	0.1089	3.08
91a	-6.6021	101a	0.3297	6.62
91a	-6.6021	108a	1.0221	3.03
92a	-6.3190	101a	0.3297	1.66
92a	-6.3190	103a	0.6483	1.47

Warning: Σc²_i < 50 %

56 singlet∆E (eV): 6.26Osc. strength : 6.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	98a	-0.1443	6.67
87a	-7.3309	99a	0.1089	5.31
88a	-7.1159	98a	-0.1443	33.72
88a	-7.1159	99a	0.1089	2.72
89a	-6.6923	99a	0.1089	1.49
89a	-6.6923	103a	0.6483	1.11
90a	-6.6722	100a	0.2852	1.27
91a	-6.6021	99a	0.1089	3.97
91a	-6.6021	100a	0.2852	1.6
91a	-6.6021	102a	0.3772	7.26

57 singlet∆E (eV): 6.27Osc. strength : 7.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	94a	-1.0668	6.22
85a	-8.1547	95a	-0.8740	1.88
86a	-7.9804	94a	-1.0668	52.38
87a	-7.3309	97a	-0.3891	15.61
91a	-6.6021	99a	0.1089	2.11
91a	-6.6021	100a	0.2852	1.44
91a	-6.6021	101a	0.3297	1.54
91a	-6.6021	102a	0.3772	1.06
93a	-6.0408	109a	1.0365	6.31
93a	-6.0408	111a	1.3146	1.07

58 singlet∆E (eV): 6.28Osc. strength : 6.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.9804	94a	-1.0668	6.17
87a	-7.3309	97a	-0.3891	1.37
91a	-6.6021	99a	0.1089	4.22
91a	-6.6021	100a	0.2852	1.14
92a	-6.3190	100a	0.2852	1.57
92a	-6.3190	101a	0.3297	2.64
92a	-6.3190	102a	0.3772	1.19
92a	-6.3190	104a	0.7285	3.08
92a	-6.3190	105a	0.7879	1.68
92a	-6.3190	106a	0.8450	4.02

Warning: Σc²_i < 50 %

59 singlet∆E (eV): 6.31Osc. strength : 4.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	98a	-0.1443	4.41
88a	-7.1159	98a	-0.1443	3.31
88a	-7.1159	99a	0.1089	2.74
91a	-6.6021	99a	0.1089	1.6
91a	-6.6021	105a	0.7879	1.25
91a	-6.6021	107a	0.9448	2.22
92a	-6.3190	103a	0.6483	5.95
92a	-6.3190	105a	0.7879	3.27
93a	-6.0408	104a	0.7285	1.7
93a	-6.0408	106a	0.8450	3.85

Warning: Σc²_i < 50 %

60 singlet∆E (eV): 6.31Osc. strength : 2.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.1159	98a	-0.1443	1.77
89a	-6.6923	99a	0.1089	1.35
89a	-6.6923	100a	0.2852	7.92
89a	-6.6923	102a	0.3772	2.4
90a	-6.6722	103a	0.6483	4.27
91a	-6.6021	100a	0.2852	22.23
91a	-6.6021	101a	0.3297	11.41
91a	-6.6021	102a	0.3772	7.53
92a	-6.3190	103a	0.6483	3.04
92a	-6.3190	104a	0.7285	4.62

61 singlet∆E (eV): 6.33Osc. strength : 7.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.1159	98a	-0.1443	1.97
89a	-6.6923	98a	-0.1443	1.34
89a	-6.6923	99a	0.1089	1.17
89a	-6.6923	103a	0.6483	11.49
89a	-6.6923	108a	1.0221	6.88
90a	-6.6722	99a	0.1089	11.13
90a	-6.6722	100a	0.2852	32.98
90a	-6.6722	102a	0.3772	6.84
90a	-6.6722	105a	0.7879	4.98
90a	-6.6722	107a	0.9448	7.53

62 singlet∆E (eV): 6.35Osc. strength : 1.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.1159	98a	-0.1443	1.13
89a	-6.6923	99a	0.1089	6.77
89a	-6.6923	100a	0.2852	14.61
89a	-6.6923	102a	0.3772	3.03
89a	-6.6923	103a	0.6483	1.16
89a	-6.6923	105a	0.7879	4.86
89a	-6.6923	107a	0.9448	9.76
90a	-6.6722	98a	-0.1443	1.04
90a	-6.6722	103a	0.6483	9.32
90a	-6.6722	108a	1.0221	8.76

63 singlet∆E (eV): 6.36Osc. strength : 8.84E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	94a	-1.0668	1.11
87a	-7.3309	98a	-0.1443	8
88a	-7.1159	98a	-0.1443	1.14
88a	-7.1159	99a	0.1089	3.97
89a	-6.6923	99a	0.1089	3.95
89a	-6.6923	107a	0.9448	4.14
90a	-6.6722	108a	1.0221	3.39
91a	-6.6021	99a	0.1089	1.36
91a	-6.6021	100a	0.2852	1.31
91a	-6.6021	101a	0.3297	8.96

Warning: Σc²_i < 50 %

64 singlet∆E (eV): 6.38Osc. strength : 7.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	98a	-0.1443	1.72
89a	-6.6923	100a	0.2852	4.43
89a	-6.6923	101a	0.3297	3.83
89a	-6.6923	104a	0.7285	7.56
89a	-6.6923	106a	0.8450	1.3
89a	-6.6923	108a	1.0221	8.66
90a	-6.6722	99a	0.1089	2.05
90a	-6.6722	100a	0.2852	11.53
90a	-6.6722	101a	0.3297	2.49
90a	-6.6722	102a	0.3772	3.92

Warning: Σc²_i < 50 %

65 singlet∆E (eV): 6.39Osc. strength : 9.62E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	98a	-0.1443	2.31
88a	-7.1159	99a	0.1089	1.05
89a	-6.6923	100a	0.2852	4.91
89a	-6.6923	102a	0.3772	1.73
89a	-6.6923	104a	0.7285	1.19
89a	-6.6923	105a	0.7879	2.61
89a	-6.6923	106a	0.8450	1.05
89a	-6.6923	108a	1.0221	3.53
90a	-6.6722	100a	0.2852	6.84
90a	-6.6722	102a	0.3772	1.57

Warning: Σc²_i < 50 %

66 singlet∆E (eV): 6.40Osc. strength : 2.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.6923	100a	0.2852	18.1
89a	-6.6923	102a	0.3772	4.44
89a	-6.6923	105a	0.7879	3.46
89a	-6.6923	107a	0.9448	6.36
90a	-6.6722	101a	0.3297	2.15
90a	-6.6722	102a	0.3772	1
90a	-6.6722	104a	0.7285	2.84
90a	-6.6722	105a	0.7879	3.4
90a	-6.6722	106a	0.8450	1.2
90a	-6.6722	108a	1.0221	5.78

Warning: Σc²_i < 50 %

67 singlet∆E (eV): 6.42Osc. strength : 3.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	94a	-1.0668	4.5
86a	-7.9804	94a	-1.0668	1.24
86a	-7.9804	95a	-0.8740	1.43
89a	-6.6923	100a	0.2852	4.31
89a	-6.6923	102a	0.3772	1.87
90a	-6.6722	104a	0.7285	1.39
91a	-6.6021	100a	0.2852	1.92
91a	-6.6021	101a	0.3297	10.04
91a	-6.6021	102a	0.3772	9.47
92a	-6.3190	103a	0.6483	8.69

Warning: Σc²_i < 50 %

68 singlet∆E (eV): 6.44Osc. strength : 1.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	95a	-0.8740	2.45
83a	-8.3364	94a	-1.0668	25.96
86a	-7.9804	94a	-1.0668	5.18
86a	-7.9804	95a	-0.8740	22.5
86a	-7.9804	96a	-0.6196	1.82
87a	-7.3309	97a	-0.3891	3.2
89a	-6.6923	99a	0.1089	1.09
91a	-6.6021	101a	0.3297	3.48
91a	-6.6021	103a	0.6483	1.2
92a	-6.3190	104a	0.7285	3.9

69 singlet∆E (eV): 6.45Osc. strength : 3.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	95a	-0.8740	1.33
83a	-8.3364	94a	-1.0668	14.56
84a	-8.2082	94a	-1.0668	1.51
86a	-7.9804	95a	-0.8740	45.21
86a	-7.9804	96a	-0.6196	6.71
87a	-7.3309	97a	-0.3891	1.95
89a	-6.6923	101a	0.3297	2.61
90a	-6.6722	100a	0.2852	1.24
90a	-6.6722	101a	0.3297	8.13
91a	-6.6021	103a	0.6483	1.11

70 singlet∆E (eV): 6.46Osc. strength : 3.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.9804	95a	-0.8740	10.65
86a	-7.9804	96a	-0.6196	1.35
89a	-6.6923	100a	0.2852	2.14
89a	-6.6923	101a	0.3297	4.12
90a	-6.6722	100a	0.2852	8.71
90a	-6.6722	101a	0.3297	17.13
92a	-6.3190	103a	0.6483	11.71
92a	-6.3190	104a	0.7285	2.42
92a	-6.3190	105a	0.7879	12.54
92a	-6.3190	106a	0.8450	10.24

71 singlet∆E (eV): 6.48Osc. strength : 5.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	94a	-1.0668	10.97
87a	-7.3309	97a	-0.3891	2.23
89a	-6.6923	100a	0.2852	1.99
89a	-6.6923	101a	0.3297	15.94
89a	-6.6923	103a	0.6483	1.2
90a	-6.6722	101a	0.3297	17.45
90a	-6.6722	102a	0.3772	3.01
90a	-6.6722	103a	0.6483	1.05
92a	-6.3190	102a	0.3772	1.33
92a	-6.3190	103a	0.6483	8.73

72 singlet∆E (eV): 6.50Osc. strength : 2.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	94a	-1.0668	2.51
88a	-7.1159	100a	0.2852	2.98
88a	-7.1159	102a	0.3772	1.52
89a	-6.6923	100a	0.2852	2.03
91a	-6.6021	102a	0.3772	1.08
91a	-6.6021	103a	0.6483	4.6
92a	-6.3190	104a	0.7285	17.72
92a	-6.3190	105a	0.7879	16.45
92a	-6.3190	106a	0.8450	12.12
92a	-6.3190	107a	0.9448	1.01

73 singlet∆E (eV): 6.51Osc. strength : 2.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.6923	99a	0.1089	1.18
89a	-6.6923	101a	0.3297	40.87
89a	-6.6923	104a	0.7285	2.13
89a	-6.6923	106a	0.8450	1.22
89a	-6.6923	107a	0.9448	2.4
90a	-6.6722	100a	0.2852	1.57
90a	-6.6722	101a	0.3297	30.89
90a	-6.6722	102a	0.3772	3.71
90a	-6.6722	104a	0.7285	2.73
90a	-6.6722	106a	0.8450	1.61

74 singlet∆E (eV): 6.52Osc. strength : 6.90E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.1547	95a	-0.8740	2.93
89a	-6.6923	99a	0.1089	2.26
89a	-6.6923	100a	0.2852	1.28
89a	-6.6923	101a	0.3297	11.29
89a	-6.6923	102a	0.3772	1.48
89a	-6.6923	106a	0.8450	1.16
89a	-6.6923	107a	0.9448	1.18
90a	-6.6722	100a	0.2852	14.83
90a	-6.6722	102a	0.3772	52.58

75 singlet∆E (eV): 6.53Osc. strength : 3.01E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	94a	-1.0668	9.94
84a	-8.2082	95a	-0.8740	1.19
84a	-8.2082	97a	-0.3891	1.2
85a	-8.1547	94a	-1.0668	7.35
85a	-8.1547	95a	-0.8740	29.97
85a	-8.1547	97a	-0.3891	1.38
89a	-6.6923	100a	0.2852	7.01
89a	-6.6923	102a	0.3772	24.27
90a	-6.6722	99a	0.1089	1.15
90a	-6.6722	102a	0.3772	3.2

76 singlet∆E (eV): 6.54Osc. strength : 2.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	94a	-1.0668	11.84
84a	-8.2082	97a	-0.3891	1.63
85a	-8.1547	94a	-1.0668	3.17
85a	-8.1547	95a	-0.8740	26.88
89a	-6.6923	100a	0.2852	10.8
89a	-6.6923	102a	0.3772	33.12
90a	-6.6722	99a	0.1089	1.28
90a	-6.6722	101a	0.3297	1.21

77 singlet∆E (eV): 6.55Osc. strength : 2.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	94a	-1.0668	1.02
84a	-8.2082	94a	-1.0668	9.14
84a	-8.2082	95a	-0.8740	54.21
84a	-8.2082	96a	-0.6196	1.11
84a	-8.2082	97a	-0.3891	1.28
85a	-8.1547	94a	-1.0668	11.25
85a	-8.1547	97a	-0.3891	2.16
86a	-7.9804	95a	-0.8740	1.1
86a	-7.9804	96a	-0.6196	8.26
89a	-6.6923	102a	0.3772	2.65

78 singlet∆E (eV): 6.59Osc. strength : 4.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	2.16
83a	-8.3364	94a	-1.0668	2.36
83a	-8.3364	95a	-0.8740	2.4
84a	-8.2082	95a	-0.8740	3.18
89a	-6.6923	102a	0.3772	1.47
90a	-6.6722	102a	0.3772	3.42
91a	-6.6021	102a	0.3772	1.79
91a	-6.6021	103a	0.6483	4.35
91a	-6.6021	104a	0.7285	4.96
91a	-6.6021	106a	0.8450	1.27

Warning: Σc²_i < 50 %

79 singlet∆E (eV): 6.59Osc. strength : 1.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.1159	100a	0.2852	5.57
88a	-7.1159	102a	0.3772	1.69
91a	-6.6021	103a	0.6483	13.66
91a	-6.6021	104a	0.7285	1.76
91a	-6.6021	105a	0.7879	4.69
92a	-6.3190	103a	0.6483	5.03
92a	-6.3190	104a	0.7285	1.05
92a	-6.3190	105a	0.7879	7.75
92a	-6.3190	106a	0.8450	16.43
93a	-6.0408	110a	1.2591	16.66

80 singlet∆E (eV): 6.60Osc. strength : 2.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	95a	-0.8740	1.77
84a	-8.2082	95a	-0.8740	6.55
84a	-8.2082	96a	-0.6196	1.21
85a	-8.1547	97a	-0.3891	1.17
86a	-7.9804	95a	-0.8740	8.67
86a	-7.9804	96a	-0.6196	69.19
93a	-6.0408	110a	1.2591	1.95

81 singlet∆E (eV): 6.63Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.9804	96a	-0.6196	1.13
87a	-7.3309	98a	-0.1443	16.16
88a	-7.1159	99a	0.1089	2.96
91a	-6.6021	103a	0.6483	13
91a	-6.6021	104a	0.7285	10.68
91a	-6.6021	105a	0.7879	3.42
91a	-6.6021	108a	1.0221	1.47
91a	-6.6021	109a	1.0365	2.74
92a	-6.3190	107a	0.9448	1.45
92a	-6.3190	108a	1.0221	2.37

82 singlet∆E (eV): 6.65Osc. strength : 5.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	1.03
83a	-8.3364	95a	-0.8740	1.02
88a	-7.1159	99a	0.1089	1.02
91a	-6.6021	106a	0.8450	4.44
91a	-6.6021	107a	0.9448	2.99
91a	-6.6021	109a	1.0365	2.9
92a	-6.3190	105a	0.7879	4.37
92a	-6.3190	107a	0.9448	8.44
92a	-6.3190	108a	1.0221	9.18
92a	-6.3190	109a	1.0365	9.57

Warning: Σc²_i < 50 %

83 singlet∆E (eV): 6.66Osc. strength : 4.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	1.04
83a	-8.3364	95a	-0.8740	1.07
87a	-7.3309	98a	-0.1443	20.51
87a	-7.3309	100a	0.2852	1.2
87a	-7.3309	102a	0.3772	1.03
88a	-7.1159	99a	0.1089	30.78
88a	-7.1159	100a	0.2852	1.31
88a	-7.1159	107a	0.9448	1.46
91a	-6.6021	98a	-0.1443	1.65
91a	-6.6021	105a	0.7879	1.18

84 singlet∆E (eV): 6.68Osc. strength : 2.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	99a	0.1089	7.25
88a	-7.1159	98a	-0.1443	2.23
88a	-7.1159	99a	0.1089	1.14
88a	-7.1159	100a	0.2852	2.64
88a	-7.1159	101a	0.3297	3.43
91a	-6.6021	103a	0.6483	9.17
91a	-6.6021	104a	0.7285	10.37
91a	-6.6021	105a	0.7879	3.78
91a	-6.6021	108a	1.0221	2.63
92a	-6.3190	108a	1.0221	5.31

Warning: Σc²_i < 50 %

85 singlet∆E (eV): 6.72Osc. strength : 3.14E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	6.85
83a	-8.3364	95a	-0.8740	6.35
83a	-8.3364	96a	-0.6196	2.03
86a	-7.9804	96a	-0.6196	1.72
86a	-7.9804	97a	-0.3891	1.23
87a	-7.3309	96a	-0.6196	1.62
87a	-7.3309	98a	-0.1443	1.36
87a	-7.3309	99a	0.1089	1.59
87a	-7.3309	100a	0.2852	1.65
88a	-7.1159	98a	-0.1443	1.73

Warning: Σc²_i < 50 %

86 singlet∆E (eV): 6.72Osc. strength : 1.92E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	98a	-0.1443	2.21
87a	-7.3309	99a	0.1089	1.38
88a	-7.1159	99a	0.1089	10.36
88a	-7.1159	101a	0.3297	1.18
88a	-7.1159	102a	0.3772	1.55
89a	-6.6923	103a	0.6483	2.01
90a	-6.6722	100a	0.2852	1.77
91a	-6.6021	103a	0.6483	16.53
91a	-6.6021	104a	0.7285	2.85
91a	-6.6021	108a	1.0221	3.2

Warning: Σc²_i < 50 %

87 singlet∆E (eV): 6.75Osc. strength : 7.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	3.31
83a	-8.3364	95a	-0.8740	1.97
86a	-7.9804	97a	-0.3891	1.29
88a	-7.1159	100a	0.2852	17.16
88a	-7.1159	107a	0.9448	1.06
91a	-6.6021	103a	0.6483	4.82
91a	-6.6021	104a	0.7285	14.99
91a	-6.6021	109a	1.0365	1.82
92a	-6.3190	108a	1.0221	1.7
92a	-6.3190	109a	1.0365	10.97

88 singlet∆E (eV): 6.76Osc. strength : 1.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	96a	-0.6196	1.07
86a	-7.9804	97a	-0.3891	8.33
87a	-7.3309	99a	0.1089	9.32
88a	-7.1159	98a	-0.1443	1.44
88a	-7.1159	99a	0.1089	1.86
89a	-6.6923	100a	0.2852	4.41
89a	-6.6923	102a	0.3772	2.45
89a	-6.6923	103a	0.6483	9.87
89a	-6.6923	106a	0.8450	3.07
90a	-6.6722	100a	0.2852	2.4

Warning: Σc²_i < 50 %

89 singlet∆E (eV): 6.76Osc. strength : 1.07E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	2.21
83a	-8.3364	95a	-0.8740	4.34
83a	-8.3364	96a	-0.6196	2.79
87a	-7.3309	99a	0.1089	12.58
88a	-7.1159	98a	-0.1443	1.48
88a	-7.1159	103a	0.6483	2.01
89a	-6.6923	100a	0.2852	3.29
89a	-6.6923	101a	0.3297	1.43
89a	-6.6923	104a	0.7285	2.29
90a	-6.6722	103a	0.6483	10.79

Warning: Σc²_i < 50 %

90 singlet∆E (eV): 6.76Osc. strength : 3.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	6.44
85a	-8.1547	96a	-0.6196	1.17
86a	-7.9804	97a	-0.3891	31.27
86a	-7.9804	100a	0.2852	1.73
86a	-7.9804	101a	0.3297	1.3
86a	-7.9804	102a	0.3772	1.21
87a	-7.3309	99a	0.1089	1.3
88a	-7.1159	100a	0.2852	5.46
88a	-7.1159	102a	0.3772	3.8
89a	-6.6923	103a	0.6483	5.17

91 singlet∆E (eV): 6.77Osc. strength : 4.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	95a	-0.8740	1.43
83a	-8.3364	96a	-0.6196	1.28
87a	-7.3309	103a	0.6483	1.08
88a	-7.1159	100a	0.2852	32.53
88a	-7.1159	101a	0.3297	7.31
90a	-6.6722	104a	0.7285	2
91a	-6.6021	103a	0.6483	1.05
91a	-6.6021	105a	0.7879	1.48
92a	-6.3190	104a	0.7285	2.59
92a	-6.3190	107a	0.9448	7.72

92 singlet∆E (eV): 6.78Osc. strength : 1.34E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	9.41
85a	-8.1547	97a	-0.3891	1.36
86a	-7.9804	97a	-0.3891	1.43
87a	-7.3309	96a	-0.6196	1.04
87a	-7.3309	100a	0.2852	4.89
87a	-7.3309	101a	0.3297	1.13
88a	-7.1159	102a	0.3772	1.22
88a	-7.1159	103a	0.6483	1.23
89a	-6.6923	100a	0.2852	3.12
89a	-6.6923	102a	0.3772	1.91

Warning: Σc²_i < 50 %

93 singlet∆E (eV): 6.80Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	2.44
87a	-7.3309	99a	0.1089	13.49
87a	-7.3309	100a	0.2852	2.69
88a	-7.1159	98a	-0.1443	1.66
88a	-7.1159	100a	0.2852	5.89
88a	-7.1159	102a	0.3772	1.45
89a	-6.6923	103a	0.6483	9.72
89a	-6.6923	104a	0.7285	1.67
89a	-6.6923	108a	1.0221	1.1
90a	-6.6722	100a	0.2852	1.54

Warning: Σc²_i < 50 %

94 singlet∆E (eV): 6.81Osc. strength : 2.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	27.85
83a	-8.3364	95a	-0.8740	38.5
83a	-8.3364	96a	-0.6196	9.39
87a	-7.3309	99a	0.1089	1.45
88a	-7.1159	102a	0.3772	1.68
89a	-6.6923	103a	0.6483	2.71
91a	-6.6021	104a	0.7285	2.37
93a	-6.0408	110a	1.2591	1.4
93a	-6.0408	112a	1.3803	1.62

95 singlet∆E (eV): 6.82Osc. strength : 2.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	2.97
86a	-7.9804	97a	-0.3891	13.82
87a	-7.3309	99a	0.1089	5.21
87a	-7.3309	100a	0.2852	3.24
89a	-6.6923	103a	0.6483	1.14
90a	-6.6722	103a	0.6483	1.9
90a	-6.6722	104a	0.7285	1.78
91a	-6.6021	103a	0.6483	1.05
91a	-6.6021	104a	0.7285	1.44
91a	-6.6021	105a	0.7879	15.07

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 6.83Osc. strength : 2.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.9804	97a	-0.3891	2.39
87a	-7.3309	99a	0.1089	5.89
87a	-7.3309	100a	0.2852	7.17
87a	-7.3309	102a	0.3772	2.02
88a	-7.1159	100a	0.2852	1.33
88a	-7.1159	101a	0.3297	2.28
88a	-7.1159	102a	0.3772	3.12
88a	-7.1159	103a	0.6483	4.01
89a	-6.6923	103a	0.6483	1.44
89a	-6.6923	104a	0.7285	4.11

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 6.83Osc. strength : 6.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	95a	-0.8740	3.25
83a	-8.3364	94a	-1.0668	1.06
85a	-8.1547	96a	-0.6196	1.43
86a	-7.9804	97a	-0.3891	6.32
87a	-7.3309	100a	0.2852	2.11
87a	-7.3309	102a	0.3772	1.51
88a	-7.1159	101a	0.3297	27.42
88a	-7.1159	102a	0.3772	26.22
90a	-6.6722	104a	0.7285	3.35
90a	-6.6722	108a	1.0221	1.55

98 singlet∆E (eV): 6.84Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-7.1159	101a	0.3297	3.51
88a	-7.1159	102a	0.3772	4.55
89a	-6.6923	99a	0.1089	3.86
89a	-6.6923	101a	0.3297	1.08
89a	-6.6923	103a	0.6483	8.77
89a	-6.6923	105a	0.7879	2.99
89a	-6.6923	108a	1.0221	1.15
89a	-6.6923	109a	1.0365	1.25
89a	-6.6923	111a	1.3146	1.03
90a	-6.6722	103a	0.6483	10.38

Warning: Σc²_i < 50 %

99 singlet∆E (eV): 6.85Osc. strength : 1.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	1.2
83a	-8.3364	95a	-0.8740	1.55
84a	-8.2082	96a	-0.6196	4.02
84a	-8.2082	97a	-0.3891	2.29
85a	-8.1547	96a	-0.6196	9.02
85a	-8.1547	97a	-0.3891	13.48
87a	-7.3309	99a	0.1089	1.11
88a	-7.1159	101a	0.3297	2.2
89a	-6.6923	101a	0.3297	1.44
89a	-6.6923	103a	0.6483	2.63

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 6.85Osc. strength : 8.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	3.25
83a	-8.3364	96a	-0.6196	3.14
84a	-8.2082	96a	-0.6196	3.99
84a	-8.2082	97a	-0.3891	5.61
85a	-8.1547	96a	-0.6196	16.94
85a	-8.1547	97a	-0.3891	24.06
87a	-7.3309	99a	0.1089	1.1
89a	-6.6923	104a	0.7285	13.34
89a	-6.6923	108a	1.0221	4.11
90a	-6.6722	101a	0.3297	1.12

101 singlet∆E (eV): 6.86Osc. strength : 4.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	95a	-0.8740	1.14
83a	-8.3364	96a	-0.6196	1.41
84a	-8.2082	96a	-0.6196	5.01
84a	-8.2082	97a	-0.3891	2.43
85a	-8.1547	97a	-0.3891	1.55
86a	-7.9804	97a	-0.3891	11.65
86a	-7.9804	100a	0.2852	1.35
86a	-7.9804	101a	0.3297	1.81
86a	-7.9804	102a	0.3772	1.04
87a	-7.3309	99a	0.1089	1.23

Warning: Σc²_i < 50 %

102 singlet∆E (eV): 6.88Osc. strength : 2.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	95a	-0.8740	3.87
84a	-8.2082	96a	-0.6196	8.55
84a	-8.2082	97a	-0.3891	8.26
85a	-8.1547	97a	-0.3891	3.93
87a	-7.3309	99a	0.1089	1.42
87a	-7.3309	100a	0.2852	7.51
87a	-7.3309	101a	0.3297	1.38
88a	-7.1159	101a	0.3297	2.81
91a	-6.6021	104a	0.7285	1.27
91a	-6.6021	105a	0.7879	1.16

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 6.89Osc. strength : 6.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	95a	-0.8740	1.57
83a	-8.3364	96a	-0.6196	3.67
84a	-8.2082	96a	-0.6196	10.27
84a	-8.2082	97a	-0.3891	36.98
85a	-8.1547	96a	-0.6196	7.63
85a	-8.1547	97a	-0.3891	1.47
86a	-7.9804	97a	-0.3891	4.7
88a	-7.1159	101a	0.3297	1.23
88a	-7.1159	102a	0.3772	2.3
91a	-6.6021	107a	0.9448	2.22

104 singlet∆E (eV): 6.89Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	95a	-0.8740	7.68
83a	-8.3364	94a	-1.0668	1.45
87a	-7.3309	99a	0.1089	1.43
87a	-7.3309	100a	0.2852	1.96
91a	-6.6021	105a	0.7879	19.97
91a	-6.6021	106a	0.8450	5.79
91a	-6.6021	109a	1.0365	16.52
92a	-6.3190	107a	0.9448	8.59
92a	-6.3190	110a	1.2591	9.37
92a	-6.3190	111a	1.3146	4.49

105 singlet∆E (eV): 6.90Osc. strength : 6.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	95a	-0.8740	24.93
83a	-8.3364	94a	-1.0668	3.99
84a	-8.2082	97a	-0.3891	1.08
86a	-7.9804	97a	-0.3891	1.83
87a	-7.3309	100a	0.2852	1.2
87a	-7.3309	101a	0.3297	4.65
87a	-7.3309	102a	0.3772	1.35
88a	-7.1159	100a	0.2852	1.11
88a	-7.1159	101a	0.3297	3.51
89a	-6.6923	105a	0.7879	1.48

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 6.91Osc. strength : 1.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	96a	-0.6196	3.49
84a	-8.2082	97a	-0.3891	1.04
87a	-7.3309	100a	0.2852	8.98
87a	-7.3309	101a	0.3297	1.4
88a	-7.1159	102a	0.3772	1.6
88a	-7.1159	103a	0.6483	1.32
89a	-6.6923	104a	0.7285	1.52
89a	-6.6923	109a	1.0365	1.65
90a	-6.6722	105a	0.7879	2.42
91a	-6.6021	105a	0.7879	3.11

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 6.91Osc. strength : 6.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	94a	-1.0668	1.43
82a	-8.4958	95a	-0.8740	12.25
82a	-8.4958	96a	-0.6196	1
83a	-8.3364	94a	-1.0668	1.28
83a	-8.3364	96a	-0.6196	3.67
89a	-6.6923	101a	0.3297	1.13
89a	-6.6923	102a	0.3772	3.29
89a	-6.6923	105a	0.7879	5.31
89a	-6.6923	107a	0.9448	2.61
89a	-6.6923	109a	1.0365	5.22

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 6.92Osc. strength : 2.39E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	95a	-0.8740	6.59
83a	-8.3364	95a	-0.8740	8.39
83a	-8.3364	96a	-0.6196	11.74
84a	-8.2082	96a	-0.6196	2.31
86a	-7.9804	97a	-0.3891	1.07
87a	-7.3309	101a	0.3297	3.25
87a	-7.3309	102a	0.3772	3.53
88a	-7.1159	100a	0.2852	1.07
88a	-7.1159	101a	0.3297	2.03
88a	-7.1159	102a	0.3772	3.73

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 6.93Osc. strength : 8.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	95a	-0.8740	8.81
83a	-8.3364	95a	-0.8740	4.49
83a	-8.3364	96a	-0.6196	24.6
84a	-8.2082	96a	-0.6196	1.93
89a	-6.6923	105a	0.7879	5.53
89a	-6.6923	106a	0.8450	1.01
89a	-6.6923	107a	0.9448	1.53
89a	-6.6923	109a	1.0365	3.45
90a	-6.6722	102a	0.3772	1.14
90a	-6.6722	105a	0.7879	2.46

110 singlet∆E (eV): 6.94Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	95a	-0.8740	5.83
83a	-8.3364	96a	-0.6196	11.5
87a	-7.3309	99a	0.1089	1.54
87a	-7.3309	100a	0.2852	1.29
87a	-7.3309	101a	0.3297	4.64
87a	-7.3309	102a	0.3772	2.78
88a	-7.1159	101a	0.3297	3.56
88a	-7.1159	102a	0.3772	10.45
89a	-6.6923	102a	0.3772	1.68
89a	-6.6923	106a	0.8450	2.52

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 6.94Osc. strength : 4.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	96a	-0.6196	1.94
87a	-7.3309	99a	0.1089	3.41
87a	-7.3309	101a	0.3297	5.93
88a	-7.1159	100a	0.2852	2.38
88a	-7.1159	101a	0.3297	15.12
88a	-7.1159	102a	0.3772	13.47
89a	-6.6923	105a	0.7879	8.34
89a	-6.6923	106a	0.8450	4.91
89a	-6.6923	107a	0.9448	2.08
89a	-6.6923	112a	1.3803	1.76

112 singlet∆E (eV): 6.96Osc. strength : 5.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	99a	0.1089	1.05
88a	-7.1159	100a	0.2852	1.33
88a	-7.1159	101a	0.3297	2.04
88a	-7.1159	102a	0.3772	4.52
88a	-7.1159	105a	0.7879	2.38
88a	-7.1159	107a	0.9448	3.08
88a	-7.1159	108a	1.0221	1.04
91a	-6.6021	106a	0.8450	6.44
91a	-6.6021	107a	0.9448	8.73
91a	-6.6021	108a	1.0221	21.54

113 singlet∆E (eV): 6.97Osc. strength : 1.04E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	96a	-0.6196	1.6
83a	-8.3364	95a	-0.8740	1.58
83a	-8.3364	96a	-0.6196	2.02
86a	-7.9804	97a	-0.3891	2.74
86a	-7.9804	100a	0.2852	1.99
86a	-7.9804	101a	0.3297	1.56
86a	-7.9804	102a	0.3772	2.06
87a	-7.3309	100a	0.2852	3.59
87a	-7.3309	101a	0.3297	24.19
87a	-7.3309	102a	0.3772	6.46

Warning: Σc²_i < 50 %

114 singlet∆E (eV): 7.00Osc. strength : 3.75E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	95a	-0.8740	1.01
87a	-7.3309	102a	0.3772	1.08
89a	-6.6923	105a	0.7879	5.54
89a	-6.6923	106a	0.8450	2.73
89a	-6.6923	107a	0.9448	1.35
89a	-6.6923	108a	1.0221	1.09
89a	-6.6923	109a	1.0365	7.03
89a	-6.6923	111a	1.3146	1.32
89a	-6.6923	113a	1.6670	4.99
90a	-6.6722	101a	0.3297	1.86

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 7.02Osc. strength : 2.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	96a	-0.6196	2.51
83a	-8.3364	96a	-0.6196	1.08
86a	-7.9804	98a	-0.1443	1.52
87a	-7.3309	100a	0.2852	1.96
87a	-7.3309	101a	0.3297	2.08
87a	-7.3309	102a	0.3772	2.16
89a	-6.6923	103a	0.6483	1.42
89a	-6.6923	109a	1.0365	20.71
90a	-6.6722	105a	0.7879	2.42
90a	-6.6722	111a	1.3146	1.21

Warning: Σc²_i < 50 %

116 singlet∆E (eV): 7.02Osc. strength : 3.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	102a	0.3772	3.82
89a	-6.6923	101a	0.3297	1.05
89a	-6.6923	104a	0.7285	1.73
89a	-6.6923	105a	0.7879	2.86
89a	-6.6923	106a	0.8450	2.04
89a	-6.6923	109a	1.0365	23.81
90a	-6.6722	104a	0.7285	4.8
90a	-6.6722	105a	0.7879	1.7
90a	-6.6722	109a	1.0365	10.27
90a	-6.6722	111a	1.3146	1.81

117 singlet∆E (eV): 7.03Osc. strength : 1.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	96a	-0.6196	6.27
83a	-8.3364	97a	-0.3891	1.44
87a	-7.3309	101a	0.3297	2.91
87a	-7.3309	102a	0.3772	17.87
88a	-7.1159	104a	0.7285	1.15
89a	-6.6923	104a	0.7285	3.58
89a	-6.6923	106a	0.8450	1.72
89a	-6.6923	109a	1.0365	1.88
90a	-6.6722	105a	0.7879	2.14
90a	-6.6722	106a	0.8450	3.1

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 7.04Osc. strength : 5.52E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	100a	0.2852	2.38
87a	-7.3309	101a	0.3297	1.4
89a	-6.6923	103a	0.6483	2.45
89a	-6.6923	104a	0.7285	4.58
89a	-6.6923	106a	0.8450	13.65
90a	-6.6722	104a	0.7285	8.11
90a	-6.6722	105a	0.7879	3.03
90a	-6.6722	106a	0.8450	12.8
90a	-6.6722	109a	1.0365	5.76
91a	-6.6021	106a	0.8450	1.02

119 singlet∆E (eV): 7.05Osc. strength : 6.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	96a	-0.6196	2.02
87a	-7.3309	100a	0.2852	3.83
87a	-7.3309	101a	0.3297	4.93
87a	-7.3309	102a	0.3772	9.44
88a	-7.1159	104a	0.7285	1.24
89a	-6.6923	103a	0.6483	2.31
89a	-6.6923	104a	0.7285	6.64
89a	-6.6923	106a	0.8450	4.09
89a	-6.6923	109a	1.0365	1.22
90a	-6.6722	105a	0.7879	1.47

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 7.08Osc. strength : 1.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	96a	-0.6196	1.06
89a	-6.6923	103a	0.6483	3.89
89a	-6.6923	105a	0.7879	13.85
89a	-6.6923	106a	0.8450	26.47
89a	-6.6923	107a	0.9448	3.13
89a	-6.6923	108a	1.0221	1.14
89a	-6.6923	109a	1.0365	7.14
90a	-6.6722	103a	0.6483	5.51
90a	-6.6722	104a	0.7285	1.34
90a	-6.6722	105a	0.7879	8.94

121 singlet∆E (eV): 7.08Osc. strength : 2.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	96a	-0.6196	43.85
83a	-8.3364	97a	-0.3891	2.94
85a	-8.1547	98a	-0.1443	1.04
86a	-7.9804	98a	-0.1443	7.36
86a	-7.9804	101a	0.3297	1.26
87a	-7.3309	101a	0.3297	1.26
87a	-7.3309	102a	0.3772	2.05
91a	-6.6021	108a	1.0221	2.86
92a	-6.3190	110a	1.2591	1.38
92a	-6.3190	111a	1.3146	4.59

122 singlet∆E (eV): 7.10Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	96a	-0.6196	3.6
86a	-7.9804	98a	-0.1443	18.57
86a	-7.9804	100a	0.2852	3.1
86a	-7.9804	101a	0.3297	1.05
86a	-7.9804	102a	0.3772	2.1
87a	-7.3309	101a	0.3297	4.03
88a	-7.1159	103a	0.6483	1.79
91a	-6.6021	108a	1.0221	2.16
91a	-6.6021	109a	1.0365	2.98
91a	-6.6021	111a	1.3146	1.37

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 7.11Osc. strength : 1.84E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	96a	-0.6196	16.6
86a	-7.9804	98a	-0.1443	35.29
86a	-7.9804	101a	0.3297	5.07
87a	-7.3309	101a	0.3297	5.41
87a	-7.3309	102a	0.3772	4.48
88a	-7.1159	103a	0.6483	1.11
88a	-7.1159	104a	0.7285	1.32
91a	-6.6021	109a	1.0365	1.45
92a	-6.3190	110a	1.2591	1.2
93a	-6.0408	113a	1.6670	7.72

124 singlet∆E (eV): 7.14Osc. strength : 3.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	97a	-0.3891	1.63
86a	-7.9804	98a	-0.1443	3
87a	-7.3309	100a	0.2852	2.9
87a	-7.3309	102a	0.3772	6.23
88a	-7.1159	106a	0.8450	1.46
91a	-6.6021	109a	1.0365	1.68
91a	-6.6021	110a	1.2591	15.21
91a	-6.6021	111a	1.3146	1.09
91a	-6.6021	112a	1.3803	3.2
92a	-6.3190	111a	1.3146	1.15

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 7.16Osc. strength : 1.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	96a	-0.6196	3.42
83a	-8.3364	97a	-0.3891	9.92
84a	-8.2082	98a	-0.1443	1.74
85a	-8.1547	98a	-0.1443	30.55
85a	-8.1547	99a	0.1089	1.23
85a	-8.1547	100a	0.2852	2.54
87a	-7.3309	101a	0.3297	1.09
87a	-7.3309	102a	0.3772	1.41
92a	-6.3190	114a	1.7517	2.9
92a	-6.3190	115a	1.8134	3.02

126 singlet∆E (eV): 7.17Osc. strength : 8.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	96a	-0.6196	3.42
83a	-8.3364	97a	-0.3891	14.04
84a	-8.2082	98a	-0.1443	1.4
85a	-8.1547	98a	-0.1443	14.93
85a	-8.1547	100a	0.2852	1.33
86a	-7.9804	98a	-0.1443	2.36
86a	-7.9804	100a	0.2852	3.23
86a	-7.9804	102a	0.3772	1.5
92a	-6.3190	111a	1.3146	2.01
92a	-6.3190	112a	1.3803	1.13

Warning: Σc²_i < 50 %

127 singlet∆E (eV): 7.17Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	96a	-0.6196	1.05
83a	-8.3364	97a	-0.3891	12.76
85a	-8.1547	98a	-0.1443	3.61
87a	-7.3309	99a	0.1089	1.42
87a	-7.3309	100a	0.2852	4.97
87a	-7.3309	102a	0.3772	2.63
87a	-7.3309	107a	0.9448	1.43
88a	-7.1159	103a	0.6483	35.89
88a	-7.1159	104a	0.7285	7.4
91a	-6.6021	107a	0.9448	4.1

128 singlet∆E (eV): 7.18Osc. strength : 1.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	96a	-0.6196	1.84
83a	-8.3364	97a	-0.3891	39.17
84a	-8.2082	97a	-0.3891	1.15
84a	-8.2082	100a	0.2852	1.24
85a	-8.1547	98a	-0.1443	21.12
86a	-7.9804	98a	-0.1443	1.48
87a	-7.3309	100a	0.2852	3.01
87a	-7.3309	101a	0.3297	2.41
88a	-7.1159	103a	0.6483	9.81
91a	-6.6021	108a	1.0221	1.04

129 singlet∆E (eV): 7.20Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.9804	98a	-0.1443	1.06
87a	-7.3309	99a	0.1089	1.15
87a	-7.3309	100a	0.2852	1.12
87a	-7.3309	101a	0.3297	7.06
87a	-7.3309	102a	0.3772	1.35
87a	-7.3309	103a	0.6483	1.45
88a	-7.1159	104a	0.7285	5.7
88a	-7.1159	105a	0.7879	3.32
88a	-7.1159	108a	1.0221	3.06
91a	-6.6021	107a	0.9448	1.72

Warning: Σc²_i < 50 %

130 singlet∆E (eV): 7.21Osc. strength : 5.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	100a	0.2852	1.6
87a	-7.3309	102a	0.3772	1.88
88a	-7.1159	104a	0.7285	10.87
88a	-7.1159	105a	0.7879	5.41
88a	-7.1159	106a	0.8450	1.02
91a	-6.6021	107a	0.9448	1.06
91a	-6.6021	108a	1.0221	1.61
91a	-6.6021	110a	1.2591	15.82
91a	-6.6021	111a	1.3146	1.15
91a	-6.6021	112a	1.3803	1.08

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 7.24Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	98a	-0.1443	13.14
87a	-7.3309	104a	0.7285	1.39
88a	-7.1159	106a	0.8450	3.66
88a	-7.1159	107a	0.9448	1.19
88a	-7.1159	109a	1.0365	2.78
89a	-6.6923	108a	1.0221	1.57
90a	-6.6722	107a	0.9448	1.5
91a	-6.6021	109a	1.0365	1.63
91a	-6.6021	112a	1.3803	5.19
92a	-6.3190	110a	1.2591	1.05

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 7.24Osc. strength : 5.57E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	98a	-0.1443	2.59
85a	-8.1547	98a	-0.1443	1.6
89a	-6.6923	104a	0.7285	5.96
89a	-6.6923	105a	0.7879	4.23
89a	-6.6923	107a	0.9448	12.11
89a	-6.6923	108a	1.0221	13.12
89a	-6.6923	110a	1.2591	1.77
89a	-6.6923	116a	1.8853	1.07
90a	-6.6722	104a	0.7285	6.15
90a	-6.6722	105a	0.7879	3.59

133 singlet∆E (eV): 7.25Osc. strength : 6.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	97a	-0.3891	1.89
84a	-8.2082	98a	-0.1443	50.32
84a	-8.2082	99a	0.1089	2.07
84a	-8.2082	102a	0.3772	1.17
84a	-8.2082	104a	0.7285	1.08
85a	-8.1547	98a	-0.1443	1.97
85a	-8.1547	99a	0.1089	1.66
85a	-8.1547	100a	0.2852	1.09
85a	-8.1547	102a	0.3772	1.02
90a	-6.6722	107a	0.9448	1.12

134 singlet∆E (eV): 7.26Osc. strength : 4.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	97a	-0.3891	12.2
84a	-8.2082	98a	-0.1443	1.34
87a	-7.3309	105a	0.7879	1.36
87a	-7.3309	107a	0.9448	2.13
88a	-7.1159	106a	0.8450	3.81
88a	-7.1159	107a	0.9448	4.23
88a	-7.1159	108a	1.0221	3.39
88a	-7.1159	109a	1.0365	3.91
89a	-6.6923	105a	0.7879	4.38
89a	-6.6923	106a	0.8450	1.93

Warning: Σc²_i < 50 %

135 singlet∆E (eV): 7.27Osc. strength : 2.63E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	97a	-0.3891	17.49
83a	-8.3364	98a	-0.1443	3.97
87a	-7.3309	103a	0.6483	9.57
87a	-7.3309	107a	0.9448	1.47
88a	-7.1159	100a	0.2852	1.83
88a	-7.1159	101a	0.3297	1.16
88a	-7.1159	104a	0.7285	4.79
88a	-7.1159	106a	0.8450	11.67
89a	-6.6923	108a	1.0221	1.6
90a	-6.6722	105a	0.7879	1.02

136 singlet∆E (eV): 7.27Osc. strength : 2.98E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	97a	-0.3891	30.59
83a	-8.3364	98a	-0.1443	1.21
84a	-8.2082	98a	-0.1443	1.02
87a	-7.3309	103a	0.6483	1.13
88a	-7.1159	105a	0.7879	1.1
88a	-7.1159	108a	1.0221	1.48
88a	-7.1159	109a	1.0365	1.06
89a	-6.6923	105a	0.7879	2.15
89a	-6.6923	107a	0.9448	5.76
89a	-6.6923	108a	1.0221	3.85

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 7.28Osc. strength : 3.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	97a	-0.3891	14.81
83a	-8.3364	98a	-0.1443	1.19
87a	-7.3309	103a	0.6483	9.99
87a	-7.3309	104a	0.7285	1
87a	-7.3309	108a	1.0221	1.46
88a	-7.1159	104a	0.7285	6.62
88a	-7.1159	105a	0.7879	5.9
88a	-7.1159	106a	0.8450	1.67
88a	-7.1159	107a	0.9448	4.72
88a	-7.1159	108a	1.0221	2.53

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 7.28Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	100a	0.2852	2.49
88a	-7.1159	103a	0.6483	5.77
88a	-7.1159	104a	0.7285	10.33
88a	-7.1159	105a	0.7879	9.11
88a	-7.1159	108a	1.0221	1.71
88a	-7.1159	109a	1.0365	5.03
91a	-6.6021	107a	0.9448	1.44
91a	-6.6021	111a	1.3146	6
92a	-6.3190	113a	1.6670	7.82
92a	-6.3190	115a	1.8134	2

139 singlet∆E (eV): 7.29Osc. strength : 8.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	97a	-0.3891	4.7
87a	-7.3309	103a	0.6483	2.08
87a	-7.3309	104a	0.7285	4.99
88a	-7.1159	104a	0.7285	6.19
88a	-7.1159	107a	0.9448	6.7
88a	-7.1159	109a	1.0365	5.88
89a	-6.6923	107a	0.9448	3.61
89a	-6.6923	108a	1.0221	1.48
90a	-6.6722	107a	0.9448	2.38
90a	-6.6722	108a	1.0221	4.49

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 7.32Osc. strength : 3.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	97a	-0.3891	2.59
82a	-8.4958	99a	0.1089	2.13
83a	-8.3364	98a	-0.1443	11.96
86a	-7.9804	100a	0.2852	1.39
87a	-7.3309	104a	0.7285	1.88
87a	-7.3309	106a	0.8450	2.63
87a	-7.3309	107a	0.9448	5.07
87a	-7.3309	108a	1.0221	1.22
88a	-7.1159	102a	0.3772	1.89
88a	-7.1159	104a	0.7285	1.87

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 7.33Osc. strength : 4.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	99a	0.1089	1.58
83a	-8.3364	98a	-0.1443	12.63
86a	-7.9804	101a	0.3297	1.45
87a	-7.3309	107a	0.9448	1.36
88a	-7.1159	108a	1.0221	5.95
89a	-6.6923	106a	0.8450	1.94
89a	-6.6923	107a	0.9448	6.33
89a	-6.6923	108a	1.0221	1.66
89a	-6.6923	110a	1.2591	4.03
89a	-6.6923	112a	1.3803	2.48

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 7.34Osc. strength : 5.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	99a	0.1089	2.34
83a	-8.3364	98a	-0.1443	18.45
84a	-8.2082	98a	-0.1443	1.21
86a	-7.9804	101a	0.3297	2.02
88a	-7.1159	108a	1.0221	1.07
89a	-6.6923	106a	0.8450	2.01
89a	-6.6923	107a	0.9448	3.19
89a	-6.6923	110a	1.2591	9.39
89a	-6.6923	111a	1.3146	1.57
89a	-6.6923	112a	1.3803	4.28

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 7.35Osc. strength : 4.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	98a	-0.1443	13.46
86a	-7.9804	101a	0.3297	1.37
87a	-7.3309	101a	0.3297	1.05
87a	-7.3309	102a	0.3772	1.94
87a	-7.3309	103a	0.6483	7.31
87a	-7.3309	105a	0.7879	5.03
88a	-7.1159	104a	0.7285	3.32
88a	-7.1159	105a	0.7879	10.37
88a	-7.1159	106a	0.8450	6.06
88a	-7.1159	107a	0.9448	1.21

144 singlet∆E (eV): 7.36Osc. strength : 2.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	97a	-0.3891	1.29
87a	-7.3309	103a	0.6483	7.38
87a	-7.3309	104a	0.7285	3.3
87a	-7.3309	108a	1.0221	1.52
88a	-7.1159	103a	0.6483	3.54
88a	-7.1159	104a	0.7285	7.8
88a	-7.1159	108a	1.0221	1.01
88a	-7.1159	109a	1.0365	4.63
90a	-6.6722	110a	1.2591	1.32
90a	-6.6722	111a	1.3146	1

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 7.38Osc. strength : 8.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	98a	-0.1443	1.9
87a	-7.3309	104a	0.7285	3.02
87a	-7.3309	105a	0.7879	1.5
87a	-7.3309	106a	0.8450	1.81
87a	-7.3309	108a	1.0221	1.5
88a	-7.1159	105a	0.7879	10.78
88a	-7.1159	107a	0.9448	1.79
88a	-7.1159	108a	1.0221	2.67
88a	-7.1159	109a	1.0365	2.81
88a	-7.1159	112a	1.3803	1.6

Warning: Σc²_i < 50 %

146 singlet∆E (eV): 7.38Osc. strength : 1.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	2.38
86a	-7.9804	99a	0.1089	1.44
87a	-7.3309	105a	0.7879	1.05
88a	-7.1159	105a	0.7879	1.7
88a	-7.1159	107a	0.9448	2.09
89a	-6.6923	103a	0.6483	1.07
89a	-6.6923	104a	0.7285	1.29
89a	-6.6923	109a	1.0365	1.95
89a	-6.6923	110a	1.2591	1.51
89a	-6.6923	111a	1.3146	9.08

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 7.39Osc. strength : 4.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	98a	-0.1443	1.77
87a	-7.3309	102a	0.3772	1.44
87a	-7.3309	103a	0.6483	15.34
87a	-7.3309	104a	0.7285	1.27
87a	-7.3309	106a	0.8450	1.26
87a	-7.3309	108a	1.0221	6.58
87a	-7.3309	109a	1.0365	5.47
87a	-7.3309	110a	1.2591	3.04
88a	-7.1159	105a	0.7879	1.36
88a	-7.1159	106a	0.8450	5.05

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 7.40Osc. strength : 5.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	97a	-0.3891	1.7
82a	-8.4958	98a	-0.1443	17.08
83a	-8.3364	99a	0.1089	7.77
86a	-7.9804	99a	0.1089	6.91
87a	-7.3309	104a	0.7285	10.14
88a	-7.1159	103a	0.6483	1.34
88a	-7.1159	106a	0.8450	4.09
88a	-7.1159	108a	1.0221	2.89
90a	-6.6722	110a	1.2591	3.3
91a	-6.6021	111a	1.3146	1.05

149 singlet∆E (eV): 7.41Osc. strength : 2.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	18.83
83a	-8.3364	99a	0.1089	8.52
86a	-7.9804	99a	0.1089	9.73
87a	-7.3309	102a	0.3772	1.77
87a	-7.3309	103a	0.6483	1.57
87a	-7.3309	104a	0.7285	3.79
87a	-7.3309	108a	1.0221	1.34
87a	-7.3309	109a	1.0365	1.98
88a	-7.1159	106a	0.8450	1.48
88a	-7.1159	107a	0.9448	1.29

150 singlet∆E (eV): 7.42Osc. strength : 3.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	1.12
87a	-7.3309	104a	0.7285	16.29
87a	-7.3309	106a	0.8450	1.35
87a	-7.3309	108a	1.0221	2.08
88a	-7.1159	105a	0.7879	5.67
88a	-7.1159	107a	0.9448	1.19
88a	-7.1159	108a	1.0221	1.05
88a	-7.1159	109a	1.0365	4.45
89a	-6.6923	107a	0.9448	3.4
89a	-6.6923	110a	1.2591	21.47

151 singlet∆E (eV): 7.43Osc. strength : 1.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	2.94
86a	-7.9804	99a	0.1089	1.39
87a	-7.3309	103a	0.6483	4.55
87a	-7.3309	104a	0.7285	1.32
87a	-7.3309	105a	0.7879	2.63
88a	-7.1159	106a	0.8450	1.64
88a	-7.1159	108a	1.0221	5.96
88a	-7.1159	109a	1.0365	6.04
90a	-6.6722	111a	1.3146	2.39
91a	-6.6021	111a	1.3146	4.82

Warning: Σc²_i < 50 %

152 singlet∆E (eV): 7.45Osc. strength : 2.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	103a	0.6483	2.62
87a	-7.3309	105a	0.7879	1.29
88a	-7.1159	105a	0.7879	1.75
88a	-7.1159	109a	1.0365	1.38
89a	-6.6923	107a	0.9448	3.42
89a	-6.6923	108a	1.0221	2.36
89a	-6.6923	111a	1.3146	33.35
90a	-6.6722	107a	0.9448	2.53
90a	-6.6722	108a	1.0221	1.23
90a	-6.6722	111a	1.3146	26.52

153 singlet∆E (eV): 7.47Osc. strength : 4.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-7.3309	104a	0.7285	1.49
87a	-7.3309	105a	0.7879	1.02
88a	-7.1159	105a	0.7879	2.33
88a	-7.1159	106a	0.8450	7.52
88a	-7.1159	107a	0.9448	2.19
88a	-7.1159	109a	1.0365	5.56
88a	-7.1159	111a	1.3146	1.12
91a	-6.6021	110a	1.2591	1.54
92a	-6.3190	113a	1.6670	1.73
92a	-6.3190	114a	1.7517	5.12

Warning: Σc²_i < 50 %

154 singlet∆E (eV): 7.47Osc. strength : 3.94E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.9804	98a	-0.1443	1.13
86a	-7.9804	99a	0.1089	1.2
86a	-7.9804	101a	0.3297	2.59
87a	-7.3309	103a	0.6483	7.62
87a	-7.3309	104a	0.7285	8.69
87a	-7.3309	105a	0.7879	5.85
88a	-7.1159	104a	0.7285	3.12
88a	-7.1159	105a	0.7879	2
88a	-7.1159	106a	0.8450	25.64
88a	-7.1159	109a	1.0365	2.39

155 singlet∆E (eV): 7.49Osc. strength : 5.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-6.6923	106a	0.8450	1.39
89a	-6.6923	108a	1.0221	5.83
89a	-6.6923	110a	1.2591	3.14
89a	-6.6923	111a	1.3146	17.24
89a	-6.6923	112a	1.3803	13.59
89a	-6.6923	113a	1.6670	1.49
90a	-6.6722	106a	0.8450	1.49
90a	-6.6722	108a	1.0221	6.47
90a	-6.6722	110a	1.2591	2.58
90a	-6.6722	111a	1.3146	10.2

156 singlet∆E (eV): 7.51Osc. strength : 1.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	100a	0.2852	1.37
84a	-8.2082	101a	0.3297	1.01
87a	-7.3309	105a	0.7879	9.49
87a	-7.3309	106a	0.8450	2.1
88a	-7.1159	108a	1.0221	2.62
88a	-7.1159	109a	1.0365	2.93
91a	-6.6021	111a	1.3146	1.03
91a	-6.6021	112a	1.3803	1.18
91a	-6.6021	113a	1.6670	2.12
92a	-6.3190	115a	1.8134	3.21

Warning: Σc²_i < 50 %

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	5.21
83a	-8.3364	99a	0.1089	1.71
84a	-8.2082	99a	0.1089	1.31
84a	-8.2082	100a	0.2852	1.23
86a	-7.9804	99a	0.1089	22.45
86a	-7.9804	100a	0.2852	1.69
86a	-7.9804	104a	0.7285	1.3
87a	-7.3309	104a	0.7285	3.05
87a	-7.3309	105a	0.7879	1.62
87a	-7.3309	106a	0.8450	8.65

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 7.54Osc. strength : 2.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	98a	-0.1443	1.07
86a	-7.9804	98a	-0.1443	1.04
86a	-7.9804	99a	0.1089	1.08
86a	-7.9804	100a	0.2852	1.79
86a	-7.9804	101a	0.3297	1.56
87a	-7.3309	103a	0.6483	1.09
87a	-7.3309	106a	0.8450	1.65
87a	-7.3309	107a	0.9448	1.41
87a	-7.3309	109a	1.0365	1.07
88a	-7.1159	108a	1.0221	1.52

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 7.54Osc. strength : 5.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	6.13
83a	-8.3364	99a	0.1089	2.19
86a	-7.9804	98a	-0.1443	1.07
86a	-7.9804	99a	0.1089	29.73
86a	-7.9804	101a	0.3297	2.05
86a	-7.9804	104a	0.7285	1.6
87a	-7.3309	103a	0.6483	2.23
87a	-7.3309	104a	0.7285	2.14
87a	-7.3309	106a	0.8450	4.26
87a	-7.3309	109a	1.0365	7.26

160 singlet∆E (eV): 7.55Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	99a	0.1089	4.15
84a	-8.2082	100a	0.2852	11.67
84a	-8.2082	101a	0.3297	8.76
84a	-8.2082	102a	0.3772	7.66
85a	-8.1547	99a	0.1089	10.39
85a	-8.1547	100a	0.2852	8.31
85a	-8.1547	101a	0.3297	5.89
85a	-8.1547	102a	0.3772	2.28
86a	-7.9804	99a	0.1089	4.52
86a	-7.9804	101a	0.3297	4.38

161 singlet∆E (eV): 7.55Osc. strength : 2.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	98a	-0.1443	1.31
86a	-7.9804	98a	-0.1443	2.97
86a	-7.9804	100a	0.2852	1.6
86a	-7.9804	101a	0.3297	8.05
87a	-7.3309	103a	0.6483	3.32
87a	-7.3309	104a	0.7285	4.58
87a	-7.3309	105a	0.7879	12.88
87a	-7.3309	106a	0.8450	2.77
87a	-7.3309	107a	0.9448	3.48
87a	-7.3309	108a	1.0221	1.86

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 7.56Osc. strength : 9.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	2.75
83a	-8.3364	98a	-0.1443	5.88
83a	-8.3364	99a	0.1089	1.62
86a	-7.9804	98a	-0.1443	8.26
86a	-7.9804	99a	0.1089	4.19
86a	-7.9804	100a	0.2852	10.11
86a	-7.9804	101a	0.3297	23.18
86a	-7.9804	102a	0.3772	3.27
87a	-7.3309	104a	0.7285	1.1
87a	-7.3309	105a	0.7879	4.07

163 singlet∆E (eV): 7.56Osc. strength : 1.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	99a	0.1089	2.1
84a	-8.2082	100a	0.2852	1.24
87a	-7.3309	105a	0.7879	3.29
87a	-7.3309	106a	0.8450	1.71
88a	-7.1159	109a	1.0365	1.4
89a	-6.6923	109a	1.0365	1.77
89a	-6.6923	110a	1.2591	1.12
89a	-6.6923	111a	1.3146	4.31
89a	-6.6923	112a	1.3803	19.52
89a	-6.6923	113a	1.6670	3.42

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 7.58Osc. strength : 3.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	99a	0.1089	3.27
84a	-8.2082	100a	0.2852	1.74
84a	-8.2082	101a	0.3297	1.53
87a	-7.3309	106a	0.8450	1.67
87a	-7.3309	109a	1.0365	7.6
88a	-7.1159	108a	1.0221	1.03
88a	-7.1159	111a	1.3146	1.7
89a	-6.6923	112a	1.3803	2.44
90a	-6.6722	110a	1.2591	2.12
90a	-6.6722	112a	1.3803	1.29

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 7.60Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.9804	100a	0.2852	2.26
86a	-7.9804	101a	0.3297	1.09
86a	-7.9804	102a	0.3772	1.27
87a	-7.3309	105a	0.7879	6.53
87a	-7.3309	106a	0.8450	2.15
88a	-7.1159	109a	1.0365	4.08
89a	-6.6923	112a	1.3803	1.35
90a	-6.6722	112a	1.3803	1.57
90a	-6.6722	113a	1.6670	1.75
91a	-6.6021	113a	1.6670	7.31

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 7.62Osc. strength : 5.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.1547	99a	0.1089	6.71
85a	-8.1547	100a	0.2852	1.13
86a	-7.9804	100a	0.2852	29.84
86a	-7.9804	101a	0.3297	2.71
86a	-7.9804	102a	0.3772	9.25
86a	-7.9804	106a	0.8450	2.18
87a	-7.3309	106a	0.8450	3.35
91a	-6.6021	114a	1.7517	4.51
91a	-6.6021	115a	1.8134	4.57
92a	-6.3190	115a	1.8134	5.54

167 singlet∆E (eV): 7.62Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	99a	0.1089	6.83
84a	-8.2082	100a	0.2852	2.44
84a	-8.2082	101a	0.3297	1.9
85a	-8.1547	98a	-0.1443	1.25
85a	-8.1547	99a	0.1089	32.76
85a	-8.1547	102a	0.3772	1.13
85a	-8.1547	103a	0.6483	1.23
86a	-7.9804	101a	0.3297	1.37
86a	-7.9804	102a	0.3772	2.5
87a	-7.3309	106a	0.8450	6.19

168 singlet∆E (eV): 7.62Osc. strength : 1.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.1547	99a	0.1089	27.16
86a	-7.9804	101a	0.3297	1.22
87a	-7.3309	101a	0.3297	1.26
87a	-7.3309	105a	0.7879	2.61
87a	-7.3309	106a	0.8450	23.46
87a	-7.3309	109a	1.0365	16.02
88a	-7.1159	109a	1.0365	1.12
89a	-6.6923	112a	1.3803	1.4
89a	-6.6923	113a	1.6670	1.1
90a	-6.6722	112a	1.3803	1.25

169 singlet∆E (eV): 7.64Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.9804	100a	0.2852	3.17
86a	-7.9804	102a	0.3772	2.22
87a	-7.3309	105a	0.7879	3.67
87a	-7.3309	106a	0.8450	3.67
87a	-7.3309	109a	1.0365	4.57
88a	-7.1159	108a	1.0221	2.51
89a	-6.6923	112a	1.3803	3.75
89a	-6.6923	113a	1.6670	3.48
90a	-6.6722	109a	1.0365	1.02
90a	-6.6722	112a	1.3803	1.24

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 7.64Osc. strength : 2.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.9804	100a	0.2852	1.84
86a	-7.9804	102a	0.3772	2.45
87a	-7.3309	109a	1.0365	1.49
88a	-7.1159	109a	1.0365	1.61
89a	-6.6923	109a	1.0365	2.7
89a	-6.6923	112a	1.3803	6.35
89a	-6.6923	113a	1.6670	15.34
89a	-6.6923	114a	1.7517	1.5
90a	-6.6722	109a	1.0365	1.68
90a	-6.6722	112a	1.3803	6.4

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 7.67Osc. strength : 2.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.1547	99a	0.1089	1.86
86a	-7.9804	100a	0.2852	3.86
86a	-7.9804	102a	0.3772	6.64
87a	-7.3309	105a	0.7879	1.25
87a	-7.3309	106a	0.8450	2.7
88a	-7.1159	108a	1.0221	1.06
89a	-6.6923	109a	1.0365	1.24
89a	-6.6923	113a	1.6670	2.18
89a	-6.6923	117a	1.9232	1.94
90a	-6.6722	111a	1.3146	1.14

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 7.67Osc. strength : 9.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-7.9804	100a	0.2852	2.56
86a	-7.9804	102a	0.3772	3.51
89a	-6.6923	113a	1.6670	2.12
89a	-6.6923	117a	1.9232	1.11
90a	-6.6722	113a	1.6670	1.09
90a	-6.6722	117a	1.9232	1.12
91a	-6.6021	113a	1.6670	1.6
91a	-6.6021	114a	1.7517	6.03
91a	-6.6021	115a	1.8134	15.64
92a	-6.3190	118a	2.1364	1.53

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 7.68Osc. strength : 9.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	99a	0.1089	5.79
87a	-7.3309	109a	1.0365	1.55
89a	-6.6923	109a	1.0365	1.58
89a	-6.6923	111a	1.3146	1.32
89a	-6.6923	113a	1.6670	12.64
89a	-6.6923	117a	1.9232	6.64
89a	-6.6923	122a	2.3686	1.2
90a	-6.6722	109a	1.0365	1.99
90a	-6.6722	111a	1.3146	1.11
90a	-6.6722	113a	1.6670	10.21

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 7.69Osc. strength : 5.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	1.42
84a	-8.2082	98a	-0.1443	3.33
84a	-8.2082	99a	0.1089	41.93
84a	-8.2082	103a	0.6483	1.64
85a	-8.1547	99a	0.1089	2.06
85a	-8.1547	100a	0.2852	10.21
85a	-8.1547	101a	0.3297	4.77
87a	-7.3309	105a	0.7879	1.27
88a	-7.1159	110a	1.2591	1.08
89a	-6.6923	113a	1.6670	1.36

175 singlet∆E (eV): 7.71Osc. strength : 1.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	98a	-0.1443	1.39
84a	-8.2082	99a	0.1089	3.34
85a	-8.1547	100a	0.2852	3.15
85a	-8.1547	101a	0.3297	1.08
87a	-7.3309	105a	0.7879	6.58
87a	-7.3309	106a	0.8450	2.36
88a	-7.1159	108a	1.0221	1.91
88a	-7.1159	109a	1.0365	1.44
88a	-7.1159	110a	1.2591	7.64
91a	-6.6021	114a	1.7517	17.1

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 7.71Osc. strength : 2.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	99a	0.1089	6.75
84a	-8.2082	100a	0.2852	14.41
84a	-8.2082	101a	0.3297	6.97
85a	-8.1547	98a	-0.1443	6.48
85a	-8.1547	100a	0.2852	27.42
85a	-8.1547	101a	0.3297	9.94
85a	-8.1547	103a	0.6483	1.31
85a	-8.1547	105a	0.7879	1.08
86a	-7.9804	102a	0.3772	3.52
92a	-6.3190	118a	2.1364	5.24

177 singlet∆E (eV): 7.73Osc. strength : 8.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	100a	0.2852	1.56
86a	-7.9804	102a	0.3772	1.32
87a	-7.3309	104a	0.7285	4.49
87a	-7.3309	105a	0.7879	3.65
87a	-7.3309	107a	0.9448	12.42
87a	-7.3309	108a	1.0221	7.23
88a	-7.1159	104a	0.7285	2.58
88a	-7.1159	107a	0.9448	4.07
88a	-7.1159	108a	1.0221	9.66
88a	-7.1159	110a	1.2591	6.33

178 singlet∆E (eV): 7.74Osc. strength : 1.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	99a	0.1089	1.57
84a	-8.2082	100a	0.2852	2.94
84a	-8.2082	101a	0.3297	1.18
85a	-8.1547	102a	0.3772	1.46
87a	-7.3309	104a	0.7285	6.06
87a	-7.3309	108a	1.0221	4.87
87a	-7.3309	109a	1.0365	5.9
88a	-7.1159	107a	0.9448	5.9
88a	-7.1159	108a	1.0221	2.09
88a	-7.1159	111a	1.3146	5.32

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 7.75Osc. strength : 2.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	100a	0.2852	1.95
86a	-7.9804	102a	0.3772	2.2
87a	-7.3309	107a	0.9448	1.51
87a	-7.3309	108a	1.0221	1.18
88a	-7.1159	108a	1.0221	3.29
88a	-7.1159	111a	1.3146	1.22
91a	-6.6021	113a	1.6670	15.21
91a	-6.6021	114a	1.7517	5.02
91a	-6.6021	115a	1.8134	4.59
92a	-6.3190	118a	2.1364	3.18

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 7.76Osc. strength : 5.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.1547	99a	0.1089	1.03
85a	-8.1547	100a	0.2852	1.09
85a	-8.1547	102a	0.3772	2.27
89a	-6.6923	108a	1.0221	2.77
89a	-6.6923	112a	1.3803	3.83
89a	-6.6923	116a	1.8853	23.36
89a	-6.6923	117a	1.9232	4.5
89a	-6.6923	120a	2.2631	1.38
89a	-6.6923	122a	2.3686	1.18
89a	-6.6923	124a	2.5288	1.13

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 7.78Osc. strength : 1.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	98a	-0.1443	2.38
84a	-8.2082	100a	0.2852	11.35
84a	-8.2082	101a	0.3297	1.16
84a	-8.2082	102a	0.3772	1.6
85a	-8.1547	100a	0.2852	1.89
85a	-8.1547	101a	0.3297	3.69
85a	-8.1547	102a	0.3772	8.76
87a	-7.3309	107a	0.9448	5.86
88a	-7.1159	111a	1.3146	1.39
88a	-7.1159	112a	1.3803	1.31

Warning: Σc²_i < 50 %

182 singlet∆E (eV): 7.78Osc. strength : 2.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	98a	-0.1443	3.75
84a	-8.2082	100a	0.2852	9.98
84a	-8.2082	102a	0.3772	2.31
84a	-8.2082	104a	0.7285	1.11
85a	-8.1547	100a	0.2852	6.7
85a	-8.1547	101a	0.3297	7.75
85a	-8.1547	102a	0.3772	15.09
90a	-6.6722	116a	1.8853	1.42
91a	-6.6021	114a	1.7517	1.33
91a	-6.6021	116a	1.8853	6.58

183 singlet∆E (eV): 7.80Osc. strength : 7.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-8.1547	102a	0.3772	5.19
87a	-7.3309	103a	0.6483	1.1
87a	-7.3309	104a	0.7285	1.81
87a	-7.3309	105a	0.7879	3.63
87a	-7.3309	106a	0.8450	1.04
87a	-7.3309	107a	0.9448	21.32
87a	-7.3309	108a	1.0221	20.72
88a	-7.1159	105a	0.7879	1.19
88a	-7.1159	107a	0.9448	8.34
88a	-7.1159	108a	1.0221	6.56

184 singlet∆E (eV): 7.80Osc. strength : 9.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	1.74
83a	-8.3364	99a	0.1089	1.5
83a	-8.3364	100a	0.2852	2.59
83a	-8.3364	101a	0.3297	1.77
84a	-8.2082	100a	0.2852	6.81
84a	-8.2082	101a	0.3297	7.47
84a	-8.2082	102a	0.3772	18.65
85a	-8.1547	98a	-0.1443	3.29
85a	-8.1547	100a	0.2852	1.45
85a	-8.1547	102a	0.3772	29.73

185 singlet∆E (eV): 7.81Osc. strength : 1.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	4.05
83a	-8.3364	99a	0.1089	9.57
83a	-8.3364	100a	0.2852	7.48
84a	-8.2082	101a	0.3297	1.43
84a	-8.2082	102a	0.3772	3.67
85a	-8.1547	102a	0.3772	3.2
87a	-7.3309	105a	0.7879	1.03
87a	-7.3309	107a	0.9448	7.44
88a	-7.1159	110a	1.2591	22.27
91a	-6.6021	114a	1.7517	2.4

186 singlet∆E (eV): 7.82Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	5.23
82a	-8.4958	99a	0.1089	1.36
83a	-8.3364	99a	0.1089	11.88
83a	-8.3364	100a	0.2852	3.42
83a	-8.3364	101a	0.3297	2.99
87a	-7.3309	107a	0.9448	5.53
88a	-7.1159	110a	1.2591	8.96
88a	-7.1159	111a	1.3146	4.2
89a	-6.6923	113a	1.6670	1.05
90a	-6.6722	114a	1.7517	3.85

Warning: Σc²_i < 50 %

187 singlet∆E (eV): 7.82Osc. strength : 7.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	2.38
83a	-8.3364	99a	0.1089	6.03
83a	-8.3364	100a	0.2852	5.16
83a	-8.3364	101a	0.3297	2.58
84a	-8.2082	101a	0.3297	1.72
84a	-8.2082	102a	0.3772	1.21
89a	-6.6923	110a	1.2591	1.47
89a	-6.6923	111a	1.3146	1.14
89a	-6.6923	112a	1.3803	1.92
89a	-6.6923	113a	1.6670	5.51

Warning: Σc²_i < 50 %

188 singlet∆E (eV): 7.83Osc. strength : 7.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	1.6
83a	-8.3364	99a	0.1089	5.17
83a	-8.3364	100a	0.2852	1.45
83a	-8.3364	101a	0.3297	1.9
84a	-8.2082	102a	0.3772	2.07
85a	-8.1547	101a	0.3297	1.82
87a	-7.3309	106a	0.8450	1.98
87a	-7.3309	107a	0.9448	2.22
87a	-7.3309	110a	1.2591	1.33
88a	-7.1159	110a	1.2591	3.69

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 7.84Osc. strength : 5.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-8.2082	100a	0.2852	1.83
85a	-8.1547	100a	0.2852	3.16
85a	-8.1547	101a	0.3297	6.89
85a	-8.1547	102a	0.3772	3.63
85a	-8.1547	106a	0.8450	1.91
87a	-7.3309	103a	0.6483	1.16
87a	-7.3309	108a	1.0221	12.11
87a	-7.3309	112a	1.3803	1.46
88a	-7.1159	107a	0.9448	1.52
88a	-7.1159	111a	1.3146	22.99

190 singlet∆E (eV): 7.84Osc. strength : 4.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	99a	0.1089	1.28
84a	-8.2082	100a	0.2852	2.46
85a	-8.1547	100a	0.2852	4.37
85a	-8.1547	101a	0.3297	17.03
85a	-8.1547	102a	0.3772	2.54
85a	-8.1547	106a	0.8450	2.83
89a	-6.6923	112a	1.3803	2.47
89a	-6.6923	114a	1.7517	5.74
89a	-6.6923	116a	1.8853	1.36
89a	-6.6923	117a	1.9232	3.33

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 7.85Osc. strength : 1.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	99a	0.1089	2.24
83a	-8.3364	100a	0.2852	2.02
85a	-8.1547	100a	0.2852	2.25
85a	-8.1547	101a	0.3297	8.33
85a	-8.1547	102a	0.3772	1.72
85a	-8.1547	106a	0.8450	1.26
87a	-7.3309	108a	1.0221	5.75
87a	-7.3309	111a	1.3146	1.13
88a	-7.1159	110a	1.2591	2.01
88a	-7.1159	111a	1.3146	6.74

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 7.85Osc. strength : 3.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-8.3364	99a	0.1089	1.7
83a	-8.3364	100a	0.2852	6.67
83a	-8.3364	101a	0.3297	1.56
84a	-8.2082	101a	0.3297	1.99
85a	-8.1547	100a	0.2852	1.06
85a	-8.1547	101a	0.3297	3.95
85a	-8.1547	102a	0.3772	1.12
88a	-7.1159	112a	1.3803	1.31
89a	-6.6923	112a	1.3803	1.2
89a	-6.6923	113a	1.6670	1.47

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 7.86Osc. strength : 8.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	4.54
83a	-8.3364	99a	0.1089	8.72
83a	-8.3364	100a	0.2852	11.75
83a	-8.3364	101a	0.3297	5.34
84a	-8.2082	101a	0.3297	1.24
85a	-8.1547	101a	0.3297	1.11
86a	-7.9804	102a	0.3772	1.79
87a	-7.3309	110a	1.2591	1.14
88a	-7.1159	110a	1.2591	1.3
89a	-6.6923	113a	1.6670	1.18

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 7.87Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	98a	-0.1443	5.2
83a	-8.3364	99a	0.1089	8.32
83a	-8.3364	100a	0.2852	5.79
83a	-8.3364	101a	0.3297	4.19
83a	-8.3364	102a	0.3772	1.23
84a	-8.2082	101a	0.3297	1.87
84a	-8.2082	102a	0.3772	1.53
85a	-8.1547	101a	0.3297	6.14
89a	-6.6923	114a	1.7517	2.5
90a	-6.6722	114a	1.7517	1.32

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 7.87Osc. strength : 8.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	99a	0.1089	1.87
83a	-8.3364	100a	0.2852	6.26
83a	-8.3364	102a	0.3772	5.52
84a	-8.2082	101a	0.3297	3.48
86a	-7.9804	102a	0.3772	2.6
86a	-7.9804	106a	0.8450	1.48
88a	-7.1159	110a	1.2591	1.17
90a	-6.6722	115a	1.8134	1.04
91a	-6.6021	114a	1.7517	1.05
91a	-6.6021	115a	1.8134	1.06

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 7.89Osc. strength : 2.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	99a	0.1089	1.06
83a	-8.3364	101a	0.3297	2.44
83a	-8.3364	102a	0.3772	1.96
84a	-8.2082	100a	0.2852	2.38
84a	-8.2082	101a	0.3297	20.34
84a	-8.2082	102a	0.3772	27.39
88a	-7.1159	110a	1.2591	1.51
88a	-7.1159	112a	1.3803	1.9
89a	-6.6923	113a	1.6670	1.11
89a	-6.6923	114a	1.7517	1.63

197 singlet∆E (eV): 7.90Osc. strength : 3.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	99a	0.1089	5.5
83a	-8.3364	100a	0.2852	2.74
84a	-8.2082	101a	0.3297	2.62
84a	-8.2082	102a	0.3772	1.41
87a	-7.3309	110a	1.2591	1.85
88a	-7.1159	111a	1.3146	1.18
89a	-6.6923	115a	1.8134	4.01
90a	-6.6722	115a	1.8134	4.52
90a	-6.6722	119a	2.1687	1.34
91a	-6.6021	114a	1.7517	1.92

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 7.90Osc. strength : 1.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	99a	0.1089	1.08
83a	-8.3364	101a	0.3297	1.04
84a	-8.2082	101a	0.3297	7.41
84a	-8.2082	102a	0.3772	3.72
87a	-7.3309	107a	0.9448	1.46
87a	-7.3309	109a	1.0365	2.16
87a	-7.3309	110a	1.2591	25.19
87a	-7.3309	112a	1.3803	1.61
88a	-7.1159	106a	0.8450	1.32
88a	-7.1159	107a	0.9448	2.55

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 7.91Osc. strength : 2.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	99a	0.1089	27.45
82a	-8.4958	100a	0.2852	1.41
83a	-8.3364	98a	-0.1443	4.37
83a	-8.3364	100a	0.2852	2.04
83a	-8.3364	102a	0.3772	3.16
87a	-7.3309	110a	1.2591	2.9
88a	-7.1159	110a	1.2591	1.34
89a	-6.6923	115a	1.8134	7.33
89a	-6.6923	116a	1.8853	1.75
89a	-6.6923	119a	2.1687	1.35

200 singlet∆E (eV): 7.92Osc. strength : 5.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-8.4958	99a	0.1089	13.58
83a	-8.3364	98a	-0.1443	1.92
83a	-8.3364	102a	0.3772	10.41
84a	-8.2082	101a	0.3297	8.24
84a	-8.2082	102a	0.3772	3.77
86a	-7.9804	102a	0.3772	1.86
87a	-7.3309	110a	1.2591	2.25
88a	-7.1159	111a	1.3146	4.59
89a	-6.6923	115a	1.8134	4.74
89a	-6.6923	119a	2.1687	1.88

Final results


Total Energy	-1852.02963104	Eh
Final Single Point Energy	-1851.93002567
CPCM Dielectric	-0.05789638	Eh
Nuclear Repulsion	2399.63879476	Eh

Report data

This HTML file

Title:	/Principal_dataset/3k 3k-f_dmso__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328656
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C13H12N6O3S2
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