/Principal_dataset/3c 3c-f-cation_water_

JOB |

Atomic coordinates [Å]

41
/Principal_dataset/3c 3c-f-cation_water__TDDFT
S	3.608389	-1.756514	-4.175596
S	-5.597309	0.489763	-1.350035
F	1.777286	0.618789	5.262963
N	0.341526	-3.876616	-1.050793
N	-1.047961	1.470822	0.437600
O	1.174911	0.829295	-0.825399
O	-2.208298	-2.997113	-0.826718
C	-0.212235	-1.434867	0.426339
C	2.199306	-0.133187	3.084229
C	1.707772	-0.621612	1.883447
C	1.308189	0.134512	4.100592
C	0.347083	-0.834052	1.703350
C	-0.047858	-0.083461	3.968311
C	-0.519885	-0.577724	2.763530
C	-1.528101	-0.866894	-0.044132
C	-2.458131	-1.806866	-0.630204
C	-1.921144	0.422106	-0.013063
N	-3.684549	-1.310615	-0.986820
N	-3.145862	0.829461	-0.419414
C	-4.095045	-0.018190	-0.901055
N	1.856081	-2.724549	-2.446973
C	2.545687	-1.649795	-2.921732
C	1.008018	-2.648003	-1.399005
N	2.264190	-0.489068	-2.273630
C	0.751152	-1.506020	-0.727821
C	1.378949	-0.312525	-1.241603
H	0.466010	-4.606748	-1.758225
H	-0.695653	-3.669023	-0.941296
H	-0.075584	1.281720	0.029892
H	-1.357838	2.394650	0.119907
H	-0.461500	-2.460043	0.709909
H	3.258964	0.038146	3.228665
H	2.414366	-0.844246	1.093460
H	-0.718314	0.123145	4.793350
H	-1.583525	-0.763644	2.655456
H	2.721638	0.348404	-2.618960
H	2.008453	-3.611021	-2.917587
H	-3.398233	1.811078	-0.359930
H	-4.345016	-1.977011	-1.372423
H	-0.980760	1.494356	1.463041
H	0.696193	-4.246040	-0.159526

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
S1	C22	1.647088
S2	C20	1.648149
F3	C11	1.343757
N4	C23	1.440470
N4	H41	1.027920
N4	H27	1.024231
N4	H28	1.063402
N5	H29	1.071215
N5	H40	1.027910
N5	H30	1.024895
N5	C17	1.437133
O6	C26	1.232319
O7	C16	1.231959
C8	C15	1.508456
C8	H31	1.092488
C8	C12	1.518082
C8	C25	1.505079
C9	C10	1.386377
C9	H32	1.083094
C9	C11	1.377950
C10	C12	1.388899
C10	H33	1.083015
C11	C13	1.379809
C12	C14	1.393312
C13	C14	1.385136
C13	H34	1.082999
C14	H35	1.085162
C15	C16	1.446369
C15	C17	1.347950
C16	N18	1.370234
C17	N19	1.353142
N18	C20	1.358759
N18	H39	1.014391
N19	C20	1.360676
N19	H38	1.015284
N21	C23	1.350299
N21	H37	1.015149
N21	C22	1.362369
C22	N24	1.358883
C23	C25	1.349294
N24	H36	1.014826
N24	C26	1.371094
C25	C26	1.443098

Solvation input


CPCM Dielectric	-0.39241213Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
N	1.8900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1954.22253392	Eh
Nuclear Repulsion	2726.12666933	Eh
Electronic Energy	-4680.34920325	Eh
One Electron Energy	-8046.30939328	Eh
Two Electron Energy	3365.96019003	Eh
Potential Energy	-3900.99106131	Eh
Kinetic Energy	1946.76852739	Eh
Virial Ratio	2.00382891

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51708	0.29814	-0.21894
y	-4.13971	1.77212	-2.36759
z	1.38595	-1.22981	0.15614
μ [Debye]			6.05663

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-71.817373	0.00	0	0.0000
1	singlet	-71.680605	3.72	30017	333.147	1.79E-04	-2.82E-02	6.00E-03	3.37E-02	4.43E-02
2	singlet	-71.679977	3.74	30155	331.625	1.09E-04	3.21E-02	-6.74E-03	1.06E-02	3.44E-02
3	singlet	-71.669750	4.02	32399	308.651	2.76E-01	-1.40	8.17E-01	4.22E-01	1.67
4	singlet	-71.665302	4.14	33376	299.623	3.97E-02	1.23E-01	-1.24E-01	-6.01E-01	6.26E-01
5	singlet	-71.663371	4.19	33799	295.866	4.53E-03	1.52E-01	-1.44E-01	-2.94E-03	2.10E-01
6	singlet	-71.662035	4.23	34093	293.322	1.28E-03	-4.61E-03	9.10E-02	6.40E-02	1.11E-01
7	singlet	-71.661730	4.24	34159	292.748	3.19E-03	-9.28E-03	7.38E-02	1.58E-01	1.75E-01
8	singlet	-71.656553	4.38	35296	283.323	2.27E-02	-4.43E-01	-1.55E-02	1.22E-01	4.60E-01
9	singlet	-71.653477	4.46	35971	278.006	1.36E-02	-1.92E-01	-3.37E-02	2.94E-01	3.53E-01
10	singlet	-71.650944	4.53	36527	273.774	3.06E-03	-1.46E-01	2.71E-02	7.39E-02	1.66E-01
11	singlet	-71.649139	4.58	36923	270.838	4.07E-02	-5.91E-01	7.75E-02	8.77E-02	6.03E-01
12	singlet	-71.647877	4.61	37200	268.821	1.10E-01	-9.69E-01	1.00E-01	1.70E-01	9.89E-01
13	singlet	-71.641825	4.78	38528	259.553	2.65E-01	-1.43	2.04E-01	4.19E-01	1.50
14	singlet	-71.641217	4.79	38662	258.657	4.72E-02	6.30E-01	-7.34E-02	-3.64E-03	6.34E-01
15	singlet	-71.637398	4.90	39500	253.168	2.43E-01	-1.37	3.35E-01	1.95E-01	1.42
16	singlet	-71.634312	4.98	40177	248.901	2.69E-01	4.70E-01	-1.58E-01	1.40	1.48
17	singlet	-71.631875	5.05	40712	245.631	7.88E-03	1.25E-01	-1.17E-01	-1.85E-01	2.52E-01
18	singlet	-71.631648	5.05	40762	245.330	2.03E-03	-4.86E-02	2.05E-02	1.16E-01	1.28E-01
19	singlet	-71.631181	5.07	40864	244.715	1.43E-01	5.72E-01	-8.55E-02	-9.04E-01	1.07
20	singlet	-71.628989	5.13	41345	241.868	2.25E-02	-3.04E-01	7.49E-02	-2.84E-01	4.23E-01
21	singlet	-71.626654	5.19	41858	238.907	1.99E-01	1.12E-01	5.12E-02	-1.24	1.25
22	singlet	-71.623059	5.29	42647	234.486	1.62E-01	-1.01	4.68E-01	-1.02E-01	1.12
23	singlet	-71.620643	5.35	43177	231.607	1.68E-02	-3.10E-01	1.09E-01	1.40E-01	3.57E-01
24	singlet	-71.615392	5.50	44330	225.585	1.12E-02	2.18E-01	1.87E-01	-3.40E-02	2.89E-01
25	singlet	-71.614404	5.52	44546	224.488	6.14E-04	3.21E-02	-4.41E-02	-3.93E-02	6.73E-02
26	singlet	-71.612494	5.57	44966	222.395	4.28E-04	4.17E-02	2.68E-03	-3.72E-02	5.60E-02
27	singlet	-71.610995	5.62	45294	220.780	4.74E-03	-8.22E-03	-5.76E-02	-1.76E-01	1.85E-01
28	singlet	-71.610415	5.63	45422	220.161	2.05E-03	-3.78E-02	-2.55E-02	-1.13E-01	1.21E-01
29	singlet	-71.610127	5.64	45485	219.855	6.73E-03	1.12E-01	8.72E-02	1.69E-01	2.20E-01
30	singlet	-71.609169	5.67	45695	218.843	8.32E-03	1.30E-01	-1.20E-01	-1.68E-01	2.44E-01
31	singlet	-71.604555	5.79	46708	214.098	2.12E-02	4.94E-02	-5.02E-02	3.80E-01	3.87E-01
32	singlet	-71.603505	5.82	46938	213.048	1.15E-02	2.03E-01	-1.39E-01	-1.41E-01	2.84E-01
33	singlet	-71.602270	5.85	47210	211.824	3.13E-03	-9.64E-02	-7.53E-02	-8.29E-02	1.47E-01
34	singlet	-71.601277	5.88	47427	210.851	6.31E-03	-1.18E-01	-5.42E-03	1.72E-01	2.09E-01
35	singlet	-71.600788	5.89	47535	210.375	5.57E-03	8.92E-02	1.69E-01	-4.42E-02	1.96E-01
36	singlet	-71.599573	5.93	47801	209.201	2.79E-02	-1.26E-01	-3.92E-01	-1.49E-01	4.38E-01
37	singlet	-71.599493	5.93	47819	209.125	2.39E-03	-7.84E-02	5.36E-02	8.64E-02	1.28E-01
38	singlet	-71.599341	5.93	47852	208.979	1.01E-02	-1.47E-01	1.85E-01	1.17E-01	2.64E-01
39	singlet	-71.599136	5.94	47897	208.782	7.21E-02	-2.89E-01	-6.41E-01	2.37E-02	7.04E-01
40	singlet	-71.597693	5.98	48214	207.411	4.75E-02	2.27E-01	-4.50E-02	5.20E-01	5.70E-01
41	singlet	-71.593458	6.09	49143	203.488	2.80E-03	-5.47E-02	-5.75E-02	-1.11E-01	1.37E-01
42	singlet	-71.592616	6.12	49328	202.725	2.72E-02	-3.55E-01	2.35E-01	-1.39E-04	4.26E-01
43	singlet	-71.592569	6.12	49339	202.683	8.71E-03	-1.09E-01	1.90E-01	9.95E-02	2.41E-01
44	singlet	-71.591781	6.14	49512	201.975	2.12E-03	1.08E-01	4.61E-02	-1.74E-02	1.18E-01
45	singlet	-71.590329	6.18	49830	200.684	5.39E-02	-3.09E-01	4.07E-01	3.08E-01	5.97E-01
46	singlet	-71.589298	6.21	50057	199.776	1.21E-02	-2.29E-01	1.22E-01	1.11E-01	2.83E-01
47	singlet	-71.587753	6.25	50396	198.432	4.03E-02	6.70E-03	5.07E-01	7.82E-02	5.13E-01
48	singlet	-71.586931	6.27	50576	197.724	3.71E-02	1.40E-01	-2.80E-01	-3.78E-01	4.92E-01
49	singlet	-71.585647	6.31	50858	196.629	1.71E-01	3.16E-01	-9.93E-01	-1.46E-01	1.05
50	singlet	-71.582514	6.39	51545	194.006	6.16E-03	-1.22E-01	1.37E-01	7.51E-02	1.98E-01
51	singlet	-71.581523	6.42	51763	193.190	8.53E-02	2.49E-01	-5.64E-01	-4.02E-01	7.36E-01
52	singlet	-71.580412	6.45	52007	192.285	1.01E-02	2.51E-01	2.33E-02	-1.86E-02	2.53E-01
53	singlet	-71.579804	6.46	52140	191.793	6.09E-03	-1.66E-01	-1.03E-01	8.52E-03	1.96E-01
54	singlet	-71.579153	6.48	52283	191.269	7.12E-02	-1.43E-01	5.95E-01	2.70E-01	6.69E-01
55	singlet	-71.578277	6.51	52475	190.568	3.90E-03	1.10E-01	-1.00E-01	-4.85E-02	1.56E-01
56	singlet	-71.577769	6.52	52587	190.164	2.56E-01	1.98E-01	-1.19	-3.60E-01	1.26
57	singlet	-71.577423	6.53	52663	189.889	5.07E-03	1.12E-01	-9.66E-02	-9.83E-02	1.78E-01
58	singlet	-71.576915	6.54	52774	189.488	1.43E-02	1.75E-01	-1.76E-01	1.66E-01	2.99E-01
59	singlet	-71.575539	6.58	53076	188.410	1.92E-03	2.35E-02	1.06E-01	-2.38E-03	1.09E-01
60	singlet	-71.573664	6.63	53488	186.961	3.64E-02	-9.84E-02	4.57E-01	7.26E-02	4.73E-01
61	singlet	-71.573243	6.64	53580	186.639	3.79E-02	-1.46E-01	3.81E-01	2.57E-01	4.82E-01
62	singlet	-71.572803	6.65	53677	186.302	5.59E-04	-4.76E-02	8.30E-04	3.40E-02	5.85E-02
63	singlet	-71.571169	6.70	54035	185.066	1.48E-03	-6.14E-02	-7.21E-02	-5.72E-03	9.50E-02
64	singlet	-71.570886	6.71	54097	184.854	2.02E-02	-8.44E-03	1.16E-01	3.31E-01	3.51E-01
65	singlet	-71.570820	6.71	54112	184.804	2.42E-02	-3.20E-01	2.05E-01	5.03E-02	3.84E-01
66	singlet	-71.570269	6.72	54233	184.392	5.05E-03	1.23E-01	2.48E-02	-1.21E-01	1.75E-01
67	singlet	-71.569976	6.73	54297	184.174	2.91E-02	-2.98E-01	2.28E-01	1.88E-01	4.20E-01
68	singlet	-71.569418	6.75	54420	183.759	7.47E-03	1.24E-01	1.88E-02	1.71E-01	2.12E-01
69	singlet	-71.568359	6.78	54652	182.978	3.04E-02	1.76E-01	-1.50E-01	3.60E-01	4.28E-01
70	singlet	-71.567752	6.79	54785	182.533	2.56E-03	7.54E-02	6.27E-02	7.61E-02	1.24E-01
71	singlet	-71.567417	6.80	54859	182.288	1.99E-02	2.89E-01	1.80E-01	-5.76E-02	3.46E-01
72	singlet	-71.566478	6.83	55065	181.606	1.19E-01	-8.26E-01	-6.89E-04	1.72E-01	8.44E-01
73	singlet	-71.566061	6.84	55156	181.305	2.51E-01	1.18	-1.21E-01	-2.83E-01	1.22
74	singlet	-71.564012	6.89	55606	179.838	3.21E-03	5.47E-02	-1.18E-01	4.44E-02	1.37E-01
75	singlet	-71.563315	6.91	55759	179.345	2.55E-02	3.54E-01	1.48E-01	-5.22E-02	3.88E-01
76	singlet	-71.561893	6.95	56071	178.347	1.75E-02	3.12E-01	7.04E-02	1.86E-02	3.21E-01
77	singlet	-71.561411	6.96	56177	178.011	7.34E-03	-1.46E-01	-3.61E-02	-1.41E-01	2.07E-01
78	singlet	-71.560708	6.98	56331	177.523	5.85E-03	6.63E-02	-9.12E-03	1.72E-01	1.84E-01
79	singlet	-71.559908	7.01	56507	176.972	1.55E-01	3.44E-01	3.47E-01	8.16E-01	9.52E-01
80	singlet	-71.559548	7.02	56586	176.725	5.45E-03	-1.68E-01	5.36E-02	1.93E-02	1.78E-01
81	singlet	-71.559175	7.03	56668	176.469	8.56E-03	1.72E-01	-1.12E-01	8.63E-02	2.23E-01
82	singlet	-71.558583	7.04	56798	176.066	1.19E-02	1.26E-01	4.27E-02	2.27E-01	2.63E-01
83	singlet	-71.557458	7.07	57045	175.303	7.27E-03	-1.55E-02	-1.89E-02	-2.03E-01	2.04E-01
84	singlet	-71.557302	7.08	57079	175.199	3.99E-03	-6.40E-02	-8.31E-02	-1.09E-01	1.51E-01
85	singlet	-71.557037	7.08	57137	175.020	6.29E-02	-1.71E-01	-2.39E-01	-5.25E-01	6.02E-01
86	singlet	-71.556738	7.09	57203	174.819	5.72E-02	2.60E-01	7.46E-02	5.05E-01	5.73E-01
87	singlet	-71.556339	7.10	57290	174.552	1.58E-01	-2.98E-01	-3.78E-01	-8.23E-01	9.54E-01
88	singlet	-71.556070	7.11	57349	174.373	1.39E-01	4.58E-01	2.71E-01	7.20E-01	8.95E-01
89	singlet	-71.555094	7.14	57563	173.723	1.19E-02	7.79E-02	7.67E-02	2.37E-01	2.61E-01
90	singlet	-71.554817	7.14	57624	173.540	1.13E-02	-9.70E-02	-2.33E-01	-3.14E-02	2.55E-01
91	singlet	-71.554021	7.17	57799	173.015	3.09E-03	6.14E-02	5.23E-02	-1.05E-01	1.32E-01
92	singlet	-71.553833	7.17	57840	172.892	9.81E-02	-3.17E-01	-9.91E-02	6.69E-01	7.47E-01
93	singlet	-71.553260	7.19	57966	172.517	1.68E-01	-3.19E-01	-3.27E-01	-8.66E-01	9.79E-01
94	singlet	-71.553098	7.19	58001	172.412	3.47E-02	6.43E-02	-1.21E-01	4.22E-01	4.43E-01
95	singlet	-71.552077	7.22	58225	171.748	1.71E-01	4.02E-01	1.90E-01	8.79E-01	9.85E-01
96	singlet	-71.551724	7.23	58303	171.520	4.17E-03	3.10E-03	-6.87E-02	1.37E-01	1.53E-01
97	singlet	-71.551581	7.23	58334	171.427	2.39E-02	2.58E-01	2.39E-01	1.02E-01	3.67E-01
98	singlet	-71.550920	7.25	58479	171.002	9.18E-02	4.77E-01	2.65E-01	4.67E-01	7.18E-01
99	singlet	-71.550449	7.26	58583	170.700	2.60E-02	1.23E-01	-1.90E-01	-3.08E-01	3.82E-01
100	singlet	-71.550086	7.27	58663	170.468	4.77E-03	4.57E-02	1.54E-01	2.63E-02	1.63E-01
101	singlet	-71.550006	7.28	58680	170.418	3.11E-03	-9.67E-02	1.24E-02	8.93E-02	1.32E-01
102	singlet	-71.548605	7.31	58987	169.529	1.32E-02	1.14E-01	8.37E-02	-2.32E-01	2.71E-01
103	singlet	-71.548187	7.32	59079	169.266	1.65E-02	-1.00E-04	-1.66E-01	-2.54E-01	3.04E-01
104	singlet	-71.547505	7.34	59229	168.838	1.00E-02	-9.09E-02	-2.16E-01	-2.58E-02	2.35E-01
105	singlet	-71.546735	7.36	59398	168.358	5.91E-03	1.63E-01	-5.68E-02	5.24E-02	1.81E-01
106	singlet	-71.546411	7.37	59469	168.157	2.13E-02	-1.85E-01	1.01E-01	2.71E-01	3.44E-01
107	singlet	-71.546071	7.38	59544	167.945	4.65E-03	-1.14E-01	-3.36E-02	-1.07E-01	1.60E-01
108	singlet	-71.545755	7.39	59613	167.750	2.09E-03	-4.68E-02	-2.69E-02	9.31E-02	1.07E-01
109	singlet	-71.545599	7.40	59647	167.654	3.14E-02	3.22E-01	1.27E-01	2.30E-01	4.16E-01
110	singlet	-71.545384	7.40	59694	167.522	6.70E-03	9.88E-02	1.48E-01	7.14E-02	1.92E-01
111	singlet	-71.544495	7.43	59890	166.976	7.65E-02	-5.95E-01	1.01E-01	2.35E-01	6.48E-01
112	singlet	-71.544225	7.43	59949	166.811	1.28E-02	-3.15E-03	7.50E-02	2.55E-01	2.65E-01
113	singlet	-71.543735	7.45	60056	166.512	2.48E-02	-4.04E-02	3.17E-01	-1.84E-01	3.69E-01
114	singlet	-71.543224	7.46	60169	166.202	6.38E-03	-9.29E-02	-1.58E-01	3.34E-02	1.86E-01
115	singlet	-71.542352	7.48	60360	165.675	2.80E-02	2.48E-01	6.70E-02	2.95E-01	3.91E-01
116	singlet	-71.541665	7.50	60511	165.262	3.17E-02	-1.37E-01	3.72E-01	1.24E-01	4.15E-01
117	singlet	-71.540772	7.53	60707	164.728	1.69E-02	-2.30E-01	1.86E-01	6.32E-02	3.03E-01
118	singlet	-71.540161	7.54	60841	164.365	1.27E-02	3.57E-02	-1.00E-01	-2.40E-01	2.62E-01
119	singlet	-71.540052	7.55	60865	164.301	8.08E-03	-7.66E-02	1.80E-01	-7.31E-02	2.09E-01
120	singlet	-71.539862	7.55	60906	164.188	9.83E-03	1.22E-01	-1.37E-01	-1.39E-01	2.30E-01
121	singlet	-71.539742	7.55	60933	164.117	1.47E-03	-8.32E-02	3.13E-02	-8.72E-03	8.94E-02
122	singlet	-71.539128	7.57	61068	163.755	4.20E-03	8.63E-02	-1.22E-01	-1.29E-02	1.50E-01
123	singlet	-71.538985	7.58	61099	163.671	2.13E-02	3.32E-01	-5.53E-02	-3.76E-02	3.39E-01
124	singlet	-71.538690	7.58	61164	163.498	9.09E-03	2.01E-01	2.91E-02	-8.73E-02	2.21E-01
125	singlet	-71.538209	7.60	61269	163.216	4.59E-02	-3.48E-01	-2.81E-01	-2.16E-01	4.97E-01
126	singlet	-71.538102	7.60	61293	163.154	2.23E-03	1.84E-02	-6.84E-02	-8.34E-02	1.09E-01
127	singlet	-71.537926	7.60	61331	163.051	9.16E-03	-7.15E-02	2.05E-01	-4.52E-02	2.21E-01
128	singlet	-71.536878	7.63	61561	162.442	2.44E-03	-1.01E-01	-3.33E-02	3.98E-02	1.14E-01
129	singlet	-71.536705	7.64	61599	162.341	6.39E-03	3.40E-03	7.84E-02	-1.67E-01	1.84E-01
130	singlet	-71.536399	7.65	61666	162.164	1.96E-02	3.13E-01	5.09E-02	-6.64E-02	3.24E-01
131	singlet	-71.536255	7.65	61698	162.082	9.78E-03	-1.76E-01	7.83E-02	1.21E-01	2.28E-01
132	singlet	-71.536135	7.65	61724	162.012	4.75E-02	-9.35E-02	-4.90E-01	6.73E-02	5.03E-01
133	singlet	-71.535662	7.67	61828	161.740	4.79E-03	8.55E-02	-1.25E-01	5.00E-02	1.59E-01
134	singlet	-71.535606	7.67	61840	161.708	4.69E-02	2.00E-01	3.99E-01	-2.24E-01	4.99E-01
135	singlet	-71.535028	7.68	61967	161.377	1.44E-02	2.50E-01	-7.02E-02	-9.55E-02	2.77E-01
136	singlet	-71.534269	7.70	62134	160.945	5.27E-03	-2.81E-02	-6.39E-02	-1.51E-01	1.67E-01
137	singlet	-71.533701	7.72	62259	160.622	3.46E-03	-6.29E-02	5.02E-02	1.08E-01	1.35E-01
138	singlet	-71.533533	7.72	62295	160.527	1.32E-02	2.13E-01	1.06E-01	-1.13E-01	2.64E-01
139	singlet	-71.533215	7.73	62365	160.347	1.00E-02	-8.49E-02	-1.16E-01	-1.80E-01	2.30E-01
140	singlet	-71.533048	7.74	62402	160.253	2.14E-02	1.17E-01	1.75E-02	3.14E-01	3.36E-01
141	singlet	-71.532689	7.75	62481	160.051	2.28E-02	-2.42E-01	-2.40E-01	-5.79E-02	3.47E-01
142	singlet	-71.532428	7.75	62538	159.905	7.42E-03	-1.67E-01	5.22E-02	-9.08E-02	1.97E-01
143	singlet	-71.532376	7.76	62549	159.875	1.65E-02	-2.91E-01	-1.11E-02	4.77E-02	2.95E-01
144	singlet	-71.532123	7.76	62605	159.734	1.06E-02	-2.46E-02	-8.20E-02	-2.20E-01	2.36E-01
145	singlet	-71.531833	7.77	62668	159.572	1.68E-02	1.84E-01	7.40E-02	2.20E-01	2.97E-01
146	singlet	-71.531540	7.78	62733	159.408	1.66E-02	-9.17E-02	2.22E-01	1.71E-01	2.95E-01
147	singlet	-71.531333	7.78	62778	159.292	8.03E-03	-1.00E-01	1.61E-01	7.63E-02	2.05E-01
148	singlet	-71.531012	7.79	62849	159.114	2.00E-03	3.95E-02	3.86E-02	8.62E-02	1.02E-01
149	singlet	-71.530133	7.82	63042	158.627	1.41E-02	-2.23E-01	1.00E-01	1.16E-01	2.71E-01
150	singlet	-71.529809	7.82	63113	158.448	6.73E-03	1.66E-01	-1.82E-02	8.34E-02	1.87E-01
151	singlet	-71.529181	7.84	63251	158.103	3.17E-02	1.01E-01	-3.77E-01	1.09E-01	4.06E-01
152	singlet	-71.528397	7.86	63423	157.674	1.67E-02	-5.04E-03	-2.51E-01	-1.53E-01	2.95E-01
153	singlet	-71.527845	7.88	63544	157.374	4.97E-03	-1.10E-01	-1.62E-02	1.15E-01	1.60E-01
154	singlet	-71.527685	7.88	63579	157.286	4.11E-03	-4.18E-02	4.81E-02	1.31E-01	1.45E-01
155	singlet	-71.527386	7.89	63645	157.124	6.92E-03	7.19E-02	3.53E-03	-1.75E-01	1.89E-01
156	singlet	-71.527054	7.90	63717	156.945	4.31E-03	-1.32E-01	1.80E-03	6.87E-02	1.49E-01
157	singlet	-71.526689	7.91	63798	156.747	4.02E-02	4.07E-01	2.70E-02	-2.01E-01	4.55E-01
158	singlet	-71.526615	7.91	63814	156.708	1.20E-02	1.42E-01	-4.16E-02	1.99E-01	2.49E-01
159	singlet	-71.526006	7.93	63947	156.380	7.34E-03	1.26E-01	3.63E-02	-1.43E-01	1.94E-01
160	singlet	-71.525868	7.93	63978	156.306	1.15E-02	-1.50E-01	1.73E-01	-8.09E-02	2.43E-01
161	singlet	-71.525580	7.94	64041	156.152	6.12E-03	1.28E-01	-6.77E-02	-1.02E-01	1.77E-01
162	singlet	-71.525428	7.94	64074	156.071	2.42E-02	6.37E-02	2.40E-01	2.50E-01	3.53E-01
163	singlet	-71.525022	7.96	64163	155.854	6.47E-03	1.30E-01	-1.12E-01	5.93E-02	1.82E-01
164	singlet	-71.524383	7.97	64304	155.514	9.77E-02	-4.39E-01	4.55E-01	3.16E-01	7.07E-01
165	singlet	-71.523752	7.99	64442	155.180	2.51E-02	-3.51E-01	-1.73E-02	6.76E-02	3.58E-01
166	singlet	-71.523370	8.00	64526	154.978	5.68E-02	-3.18E-01	4.18E-01	1.16E-01	5.38E-01
167	singlet	-71.523354	8.00	64529	154.970	1.91E-03	4.29E-02	-8.37E-02	3.00E-02	9.87E-02
168	singlet	-71.522435	8.03	64731	154.487	2.69E-03	-2.54E-02	1.10E-01	3.01E-02	1.17E-01
169	singlet	-71.522335	8.03	64753	154.434	4.97E-02	3.28E-01	-3.44E-01	-1.63E-01	5.03E-01
170	singlet	-71.521664	8.05	64900	154.084	6.74E-02	-5.04E-01	2.43E-01	1.67E-01	5.84E-01
171	singlet	-71.521101	8.06	65024	153.791	1.05E-02	1.02E-01	-1.35E-02	2.06E-01	2.31E-01
172	singlet	-71.520967	8.07	65053	153.722	2.53E-02	3.00E-01	-1.38E-01	-1.37E-01	3.58E-01
173	singlet	-71.520892	8.07	65070	153.683	8.92E-03	1.42E-01	-1.30E-01	-8.85E-02	2.12E-01
174	singlet	-71.520664	8.07	65120	153.565	2.23E-02	2.26E-01	-2.43E-02	-2.46E-01	3.35E-01
175	singlet	-71.520300	8.08	65200	153.377	3.07E-04	-2.47E-02	7.25E-03	2.97E-02	3.93E-02
176	singlet	-71.519676	8.10	65337	153.055	1.31E-03	-8.04E-02	-8.75E-03	-7.23E-03	8.13E-02
177	singlet	-71.519642	8.10	65344	153.038	9.99E-04	4.56E-02	-5.42E-02	-2.87E-03	7.09E-02
178	singlet	-71.518753	8.13	65539	152.582	5.23E-02	3.12E-01	3.71E-01	1.64E-01	5.12E-01
179	singlet	-71.518596	8.13	65574	152.502	2.22E-03	-8.97E-02	5.01E-02	2.49E-02	1.05E-01
180	singlet	-71.518457	8.13	65604	152.431	5.41E-03	-5.47E-02	9.12E-02	1.25E-01	1.64E-01
181	singlet	-71.518178	8.14	65666	152.288	2.20E-03	8.02E-02	1.75E-02	-6.55E-02	1.05E-01
182	singlet	-71.518029	8.15	65698	152.213	2.73E-02	3.36E-01	-1.41E-01	-6.51E-02	3.70E-01
183	singlet	-71.517849	8.15	65738	152.121	2.65E-02	2.03E-01	-2.55E-01	-1.60E-01	3.64E-01
184	singlet	-71.517474	8.16	65820	151.931	7.34E-03	-4.56E-02	1.28E-01	-1.35E-01	1.91E-01
185	singlet	-71.517159	8.17	65889	151.772	3.51E-03	6.86E-02	-6.42E-02	9.33E-02	1.32E-01
186	singlet	-71.516915	8.18	65943	151.649	1.35E-02	-1.82E-01	-4.60E-02	1.79E-01	2.60E-01
187	singlet	-71.516753	8.18	65978	151.567	2.88E-02	3.18E-01	-8.91E-02	-1.86E-01	3.79E-01
188	singlet	-71.516381	8.19	66060	151.379	1.89E-02	-1.90E-01	-2.30E-01	-7.09E-02	3.07E-01
189	singlet	-71.516204	8.20	66099	151.291	1.76E-02	4.06E-02	-2.70E-01	1.15E-01	2.96E-01
190	singlet	-71.515828	8.21	66181	151.102	3.34E-02	3.55E-01	-1.60E-01	-1.19E-01	4.08E-01
191	singlet	-71.515675	8.21	66215	151.025	4.70E-02	9.18E-02	4.74E-01	1.06E-02	4.83E-01
192	singlet	-71.515388	8.22	66278	150.882	2.35E-02	1.72E-01	-2.91E-01	-4.51E-02	3.41E-01
193	singlet	-71.515292	8.22	66299	150.834	6.74E-02	8.50E-02	5.03E-01	2.72E-01	5.78E-01
194	singlet	-71.515016	8.23	66359	150.696	2.51E-02	1.33E-01	-2.93E-01	-1.43E-01	3.53E-01
195	singlet	-71.514587	8.24	66454	150.482	7.67E-03	-1.78E-01	-7.42E-02	2.57E-02	1.95E-01
196	singlet	-71.514053	8.25	66571	150.218	4.27E-03	-6.47E-02	-6.49E-02	-1.12E-01	1.45E-01
197	singlet	-71.513859	8.26	66613	150.122	2.85E-02	-1.75E-01	2.96E-01	1.50E-01	3.75E-01
198	singlet	-71.513538	8.27	66684	149.963	1.57E-02	-1.25E-01	1.74E-01	1.78E-01	2.78E-01
199	singlet	-71.513290	8.27	66738	149.841	1.21E-02	3.16E-02	2.42E-01	1.16E-02	2.44E-01
200	singlet	-71.513225	8.28	66753	149.809	9.70E-03	3.10E-02	9.14E-02	-1.96E-01	2.18E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.72Osc. strength : 1.79E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2102	101a	-2.2697	2.05
97a	-7.2102	103a	-1.6270	1.02
98a	-7.1552	101a	-2.2697	45.77
98a	-7.1552	102a	-1.9921	5.85
98a	-7.1552	103a	-1.6270	18.68
98a	-7.1552	104a	-1.5445	10.78
99a	-7.1292	101a	-2.2697	10.3
99a	-7.1292	103a	-1.6270	2.52

2 singlet∆E (eV): 3.74Osc. strength : 1.09E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.1552	101a	-2.2697	9.74
98a	-7.1552	103a	-1.6270	1.56
98a	-7.1552	104a	-1.5445	1.16
99a	-7.1292	101a	-2.2697	43.89
99a	-7.1292	102a	-1.9921	11.25
99a	-7.1292	103a	-1.6270	2.66
99a	-7.1292	104a	-1.5445	28.42

3 singlet∆E (eV): 4.02Osc. strength : 2.76E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	102a	-1.9921	1.93
97a	-7.2102	102a	-1.9921	3.1
100a	-7.0207	101a	-2.2697	87.9
100a	-7.0207	103a	-1.6270	1.88

4 singlet∆E (eV): 4.14Osc. strength : 3.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2102	101a	-2.2697	61.5
97a	-7.2102	102a	-1.9921	2.01
97a	-7.2102	103a	-1.6270	3.38
98a	-7.1552	101a	-2.2697	3.98
98a	-7.1552	102a	-1.9921	1.04
98a	-7.1552	103a	-1.6270	1.49
99a	-7.1292	101a	-2.2697	1.13
100a	-7.0207	102a	-1.9921	20.11
100a	-7.0207	104a	-1.5445	1.08

5 singlet∆E (eV): 4.19Osc. strength : 4.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	101a	-2.2697	6.95
97a	-7.2102	101a	-2.2697	1.96
97a	-7.2102	103a	-1.6270	1.61
98a	-7.1552	101a	-2.2697	9.54
98a	-7.1552	102a	-1.9921	10
98a	-7.1552	103a	-1.6270	23.08
98a	-7.1552	104a	-1.5445	3.96
99a	-7.1292	101a	-2.2697	1.4
99a	-7.1292	103a	-1.6270	2.79
100a	-7.0207	102a	-1.9921	34.3

6 singlet∆E (eV): 4.23Osc. strength : 1.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	101a	-2.2697	5.41
97a	-7.2102	101a	-2.2697	8.26
98a	-7.1552	101a	-2.2697	3.83
98a	-7.1552	102a	-1.9921	3.52
98a	-7.1552	103a	-1.6270	15.78
99a	-7.1292	101a	-2.2697	2.96
99a	-7.1292	102a	-1.9921	20.38
99a	-7.1292	103a	-1.6270	3.14
99a	-7.1292	104a	-1.5445	19.71
100a	-7.0207	102a	-1.9921	13.6

7 singlet∆E (eV): 4.24Osc. strength : 3.19E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	101a	-2.2697	4.61
97a	-7.2102	101a	-2.2697	10.99
97a	-7.2102	102a	-1.9921	1.58
98a	-7.1552	102a	-1.9921	11.39
98a	-7.1552	103a	-1.6270	3.35
98a	-7.1552	104a	-1.5445	5.8
99a	-7.1292	101a	-2.2697	6.14
99a	-7.1292	102a	-1.9921	11.48
99a	-7.1292	103a	-1.6270	14.38
99a	-7.1292	104a	-1.5445	16.35

8 singlet∆E (eV): 4.38Osc. strength : 2.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	101a	-2.2697	19.09
96a	-7.4384	102a	-1.9921	1.31
97a	-7.2102	102a	-1.9921	61.73
98a	-7.1552	101a	-2.2697	1.8
98a	-7.1552	102a	-1.9921	4.91
100a	-7.0207	101a	-2.2697	3.08
100a	-7.0207	102a	-1.9921	2.97

9 singlet∆E (eV): 4.46Osc. strength : 1.36E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	101a	-2.2697	54.84
97a	-7.2102	101a	-2.2697	6.6
97a	-7.2102	102a	-1.9921	19.82
100a	-7.0207	102a	-1.9921	12.99

10 singlet∆E (eV): 4.53Osc. strength : 3.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.1552	101a	-2.2697	4.01
98a	-7.1552	102a	-1.9921	3.82
99a	-7.1292	101a	-2.2697	30.71
99a	-7.1292	102a	-1.9921	50.75
99a	-7.1292	103a	-1.6270	1.71
99a	-7.1292	104a	-1.5445	6.85

11 singlet∆E (eV): 4.58Osc. strength : 4.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	101a	-2.2697	2.84
96a	-7.4384	102a	-1.9921	14.24
97a	-7.2102	101a	-2.2697	1.85
97a	-7.2102	102a	-1.9921	4.1
98a	-7.1552	101a	-2.2697	13.72
98a	-7.1552	102a	-1.9921	46.97
98a	-7.1552	103a	-1.6270	5.71
98a	-7.1552	104a	-1.5445	1.18
99a	-7.1292	101a	-2.2697	1.92
99a	-7.1292	102a	-1.9921	1.88

12 singlet∆E (eV): 4.61Osc. strength : 1.10E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	102a	-1.9921	61.6
97a	-7.2102	102a	-1.9921	1.84
98a	-7.1552	101a	-2.2697	5.23
98a	-7.1552	102a	-1.9921	10.81
99a	-7.1292	102a	-1.9921	1.24
100a	-7.0207	101a	-2.2697	2
100a	-7.0207	103a	-1.6270	12.14

13 singlet∆E (eV): 4.78Osc. strength : 2.65E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	101a	-2.2697	20.74
96a	-7.4384	102a	-1.9921	11.22
97a	-7.2102	102a	-1.9921	1.59
100a	-7.0207	103a	-1.6270	61.68

14 singlet∆E (eV): 4.79Osc. strength : 4.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	101a	-2.2697	77.01
96a	-7.4384	102a	-1.9921	5.52
100a	-7.0207	103a	-1.6270	14.21

15 singlet∆E (eV): 4.90Osc. strength : 2.43E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	102a	-1.9921	1.31
96a	-7.4384	103a	-1.6270	1.63
97a	-7.2102	103a	-1.6270	45.43
97a	-7.2102	104a	-1.5445	2.57
98a	-7.1552	103a	-1.6270	1.14
100a	-7.0207	104a	-1.5445	41.63

16 singlet∆E (eV): 4.98Osc. strength : 2.69E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	102a	-1.9921	1.12
96a	-7.4384	103a	-1.6270	5.66
96a	-7.4384	104a	-1.5445	1.79
97a	-7.2102	101a	-2.2697	2.22
97a	-7.2102	103a	-1.6270	29.29
97a	-7.2102	104a	-1.5445	12.69
98a	-7.1552	103a	-1.6270	3.71
98a	-7.1552	104a	-1.5445	2.08
100a	-7.0207	103a	-1.6270	2.04
100a	-7.0207	104a	-1.5445	32.31

17 singlet∆E (eV): 5.05Osc. strength : 7.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	102a	-1.9921	87.42
97a	-7.2102	104a	-1.5445	7.19
100a	-7.0207	104a	-1.5445	1.13

18 singlet∆E (eV): 5.05Osc. strength : 2.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	102a	-1.9921	3.34
97a	-7.2102	104a	-1.5445	2.28
98a	-7.1552	103a	-1.6270	6.14
99a	-7.1292	103a	-1.6270	63.91
99a	-7.1292	104a	-1.5445	20.58

19 singlet∆E (eV): 5.07Osc. strength : 1.43E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	102a	-1.9921	6.51
96a	-7.4384	103a	-1.6270	2.88
97a	-7.2102	103a	-1.6270	2.57
97a	-7.2102	104a	-1.5445	57.82
98a	-7.1552	104a	-1.5445	9.9
99a	-7.1292	103a	-1.6270	3.85
100a	-7.0207	104a	-1.5445	12.25

20 singlet∆E (eV): 5.13Osc. strength : 2.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	103a	-1.6270	1.12
97a	-7.2102	103a	-1.6270	3.66
97a	-7.2102	104a	-1.5445	10.77
98a	-7.1552	103a	-1.6270	15.61
98a	-7.1552	104a	-1.5445	60.57
99a	-7.1292	104a	-1.5445	5.32

21 singlet∆E (eV): 5.19Osc. strength : 1.99E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	101a	-2.2697	2.46
96a	-7.4384	103a	-1.6270	80.69
97a	-7.2102	103a	-1.6270	4.44
97a	-7.2102	104a	-1.5445	1.39
98a	-7.1552	104a	-1.5445	1.17
100a	-7.0207	104a	-1.5445	1.1

22 singlet∆E (eV): 5.29Osc. strength : 1.62E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.5366	101a	-2.2697	4.36
96a	-7.4384	104a	-1.5445	87.67

23 singlet∆E (eV): 5.35Osc. strength : 1.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	103a	-1.6270	2.03
95a	-7.8162	104a	-1.5445	1.19
95a	-7.8162	105a	-0.7778	2.86
95a	-7.8162	106a	-0.5332	20.73
96a	-7.4384	103a	-1.6270	1.27
96a	-7.4384	104a	-1.5445	1.94
96a	-7.4384	105a	-0.7778	18.7
97a	-7.2102	105a	-0.7778	21.71
97a	-7.2102	106a	-0.5332	2.56
98a	-7.1552	105a	-0.7778	1.63

24 singlet∆E (eV): 5.50Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.2932	101a	-2.2697	1.1
92a	-9.2932	102a	-1.9921	1.79
93a	-8.7388	102a	-1.9921	1.35
94a	-8.5366	101a	-2.2697	78.72
95a	-7.8162	103a	-1.6270	3.31
96a	-7.4384	104a	-1.5445	3.49

25 singlet∆E (eV): 5.52Osc. strength : 6.14E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	101a	-2.2697	1.09
91a	-9.3725	102a	-1.9921	2.16
92a	-9.2932	101a	-2.2697	1.46
93a	-8.7388	101a	-2.2697	2.09
94a	-8.5366	101a	-2.2697	2.07
95a	-7.8162	103a	-1.6270	85.1

26 singlet∆E (eV): 5.57Osc. strength : 4.28E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	101a	-2.2697	1.82
91a	-9.3725	102a	-1.9921	2.89
92a	-9.2932	101a	-2.2697	28.04
92a	-9.2932	102a	-1.9921	38.56
92a	-9.2932	103a	-1.6270	7.16
92a	-9.2932	104a	-1.5445	5.73
93a	-8.7388	101a	-2.2697	4.3
94a	-8.5366	101a	-2.2697	3.38
94a	-8.5366	102a	-1.9921	2.54

27 singlet∆E (eV): 5.62Osc. strength : 4.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	101a	-2.2697	29.81
91a	-9.3725	102a	-1.9921	19.95
91a	-9.3725	103a	-1.6270	10.31
92a	-9.2932	101a	-2.2697	1.55
92a	-9.2932	102a	-1.9921	7.21
93a	-8.7388	101a	-2.2697	23.73
95a	-7.8162	103a	-1.6270	1.2

28 singlet∆E (eV): 5.63Osc. strength : 2.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	101a	-2.2697	3.87
91a	-9.3725	102a	-1.9921	4.45
91a	-9.3725	103a	-1.6270	1.38
92a	-9.2932	101a	-2.2697	2.13
93a	-8.7388	101a	-2.2697	16.36
94a	-8.5366	102a	-1.9921	1.37
95a	-7.8162	103a	-1.6270	1.91
95a	-7.8162	104a	-1.5445	6.67
96a	-7.4384	105a	-0.7778	2.94
97a	-7.2102	105a	-0.7778	4.84

Warning: Σc²_i < 50 %

29 singlet∆E (eV): 5.64Osc. strength : 6.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	101a	-2.2697	3.48
91a	-9.3725	102a	-1.9921	3.78
91a	-9.3725	103a	-1.6270	1.1
92a	-9.2932	101a	-2.2697	2.42
93a	-8.7388	101a	-2.2697	39.7
93a	-8.7388	102a	-1.9921	1.05
94a	-8.5366	101a	-2.2697	1.35
94a	-8.5366	102a	-1.9921	3.65
95a	-7.8162	103a	-1.6270	3.57
95a	-7.8162	106a	-0.5332	1.04

30 singlet∆E (eV): 5.67Osc. strength : 8.32E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	101a	-2.2697	1.65
95a	-7.8162	104a	-1.5445	90.23
97a	-7.2102	105a	-0.7778	1.23
100a	-7.0207	105a	-0.7778	1.43

31 singlet∆E (eV): 5.79Osc. strength : 2.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.2932	102a	-1.9921	1.1
93a	-8.7388	101a	-2.2697	4.3
93a	-8.7388	103a	-1.6270	1.62
94a	-8.5366	102a	-1.9921	82.11
94a	-8.5366	104a	-1.5445	1.52

32 singlet∆E (eV): 5.82Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2102	105a	-0.7778	4.54
97a	-7.2102	106a	-0.5332	1.77
97a	-7.2102	108a	-0.0511	2.1
100a	-7.0207	106a	-0.5332	73.69
100a	-7.0207	107a	-0.3266	10.99

33 singlet∆E (eV): 5.85Osc. strength : 3.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2102	105a	-0.7778	1.26
98a	-7.1552	105a	-0.7778	2.22
99a	-7.1292	105a	-0.7778	91.87
99a	-7.1292	107a	-0.3266	2.3
99a	-7.1292	108a	-0.0511	1.24

34 singlet∆E (eV): 5.88Osc. strength : 6.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	105a	-0.7778	1.13
96a	-7.4384	105a	-0.7778	9.32
96a	-7.4384	108a	-0.0511	1.48
97a	-7.2102	105a	-0.7778	24.55
97a	-7.2102	108a	-0.0511	2.57
100a	-7.0207	106a	-0.5332	3.16
100a	-7.0207	107a	-0.3266	46.68
100a	-7.0207	108a	-0.0511	4.35

35 singlet∆E (eV): 5.89Osc. strength : 5.57E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2102	105a	-0.7778	4.76
98a	-7.1552	105a	-0.7778	75.1
98a	-7.1552	106a	-0.5332	2.04
98a	-7.1552	107a	-0.3266	5.74
98a	-7.1552	108a	-0.0511	2.33
98a	-7.1552	110a	0.1953	1.16
99a	-7.1292	105a	-0.7778	1.09
100a	-7.0207	106a	-0.5332	1
100a	-7.0207	107a	-0.3266	2.72

36 singlet∆E (eV): 5.93Osc. strength : 2.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	102a	-1.9921	6.36
94a	-8.5366	103a	-1.6270	1.64
94a	-8.5366	104a	-1.5445	1.02
98a	-7.1552	105a	-0.7778	1.27
98a	-7.1552	108a	-0.0511	6.04
99a	-7.1292	105a	-0.7778	4.15
99a	-7.1292	106a	-0.5332	7.74
99a	-7.1292	107a	-0.3266	36.8
99a	-7.1292	108a	-0.0511	17.89
99a	-7.1292	109a	0.1723	4.67

37 singlet∆E (eV): 5.93Osc. strength : 2.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	102a	-1.9921	4.41
96a	-7.4384	105a	-0.7778	21.69
97a	-7.2102	105a	-0.7778	18.69
97a	-7.2102	106a	-0.5332	6.25
98a	-7.1552	105a	-0.7778	5.28
99a	-7.1292	107a	-0.3266	4.4
99a	-7.1292	108a	-0.0511	2.43
100a	-7.0207	106a	-0.5332	9.87
100a	-7.0207	107a	-0.3266	15.8

38 singlet∆E (eV): 5.93Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	102a	-1.9921	64.24
93a	-8.7388	103a	-1.6270	1.51
93a	-8.7388	104a	-1.5445	2.69
94a	-8.5366	103a	-1.6270	9.79
94a	-8.5366	104a	-1.5445	1.04
96a	-7.4384	105a	-0.7778	3.08
97a	-7.2102	105a	-0.7778	2.73
99a	-7.1292	107a	-0.3266	2.59
99a	-7.1292	108a	-0.0511	1.43
100a	-7.0207	106a	-0.5332	1.11

39 singlet∆E (eV): 5.94Osc. strength : 7.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2102	105a	-0.7778	1.63
98a	-7.1552	105a	-0.7778	10.79
98a	-7.1552	106a	-0.5332	11.1
98a	-7.1552	107a	-0.3266	40.83
98a	-7.1552	108a	-0.0511	10.66
98a	-7.1552	110a	0.1953	8.08
98a	-7.1552	112a	0.5560	1.05
99a	-7.1292	108a	-0.0511	7.21

40 singlet∆E (eV): 5.98Osc. strength : 4.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	106a	-0.5332	1.73
96a	-7.4384	107a	-0.3266	3.61
96a	-7.4384	110a	0.1953	1.24
97a	-7.2102	106a	-0.5332	13.48
97a	-7.2102	107a	-0.3266	35.96
97a	-7.2102	108a	-0.0511	2.79
97a	-7.2102	110a	0.1953	1.49
98a	-7.1552	107a	-0.3266	1.18
100a	-7.0207	106a	-0.5332	2.47
100a	-7.0207	108a	-0.0511	27.94

41 singlet∆E (eV): 6.09Osc. strength : 2.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	105a	-0.7778	8.05
95a	-7.8162	106a	-0.5332	1.48
96a	-7.4384	105a	-0.7778	11.6
96a	-7.4384	107a	-0.3266	1.48
97a	-7.2102	106a	-0.5332	40.82
97a	-7.2102	107a	-0.3266	5.49
98a	-7.1552	106a	-0.5332	6.18
98a	-7.1552	107a	-0.3266	1.67
99a	-7.1292	106a	-0.5332	10.72
99a	-7.1292	107a	-0.3266	1.25

42 singlet∆E (eV): 6.12Osc. strength : 2.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	101a	-2.2697	2.97
91a	-9.3725	102a	-1.9921	1.13
92a	-9.2932	101a	-2.2697	24.87
92a	-9.2932	102a	-1.9921	8.19
92a	-9.2932	103a	-1.6270	1.41
92a	-9.2932	104a	-1.5445	4.19
93a	-8.7388	103a	-1.6270	1.21
94a	-8.5366	104a	-1.5445	2.33
97a	-7.2102	106a	-0.5332	5.53
99a	-7.1292	106a	-0.5332	40.23

43 singlet∆E (eV): 6.12Osc. strength : 8.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	101a	-2.2697	2.82
91a	-9.3725	102a	-1.9921	1.44
92a	-9.2932	101a	-2.2697	26.97
92a	-9.2932	102a	-1.9921	8.47
92a	-9.2932	103a	-1.6270	1.69
92a	-9.2932	104a	-1.5445	4.83
94a	-8.5366	103a	-1.6270	1.11
97a	-7.2102	106a	-0.5332	3.38
99a	-7.1292	106a	-0.5332	38.07
99a	-7.1292	107a	-0.3266	3.98

44 singlet∆E (eV): 6.14Osc. strength : 2.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.5366	103a	-1.6270	1.02
97a	-7.2102	106a	-0.5332	9.05
97a	-7.2102	107a	-0.3266	1.18
98a	-7.1552	106a	-0.5332	73.95
98a	-7.1552	107a	-0.3266	8.08
98a	-7.1552	110a	0.1953	1.28

45 singlet∆E (eV): 6.18Osc. strength : 5.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	101a	-2.2697	33.65
91a	-9.3725	102a	-1.9921	17.72
91a	-9.3725	103a	-1.6270	8.97
91a	-9.3725	104a	-1.5445	2.61
92a	-9.2932	101a	-2.2697	2.4
92a	-9.2932	102a	-1.9921	1.93
92a	-9.2932	103a	-1.6270	1.83
93a	-8.7388	103a	-1.6270	4.24
94a	-8.5366	103a	-1.6270	9.51
94a	-8.5366	104a	-1.5445	6.64

46 singlet∆E (eV): 6.21Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	101a	-2.2697	3.02
91a	-9.3725	102a	-1.9921	1.18
96a	-7.4384	106a	-0.5332	12.47
96a	-7.4384	107a	-0.3266	17.28
96a	-7.4384	108a	-0.0511	1.81
97a	-7.2102	107a	-0.3266	25.84
97a	-7.2102	109a	0.1723	2.52
97a	-7.2102	110a	0.1953	2.1
98a	-7.1552	107a	-0.3266	1.31
100a	-7.0207	107a	-0.3266	4.03

47 singlet∆E (eV): 6.25Osc. strength : 4.03E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	101a	-2.2697	2.31
91a	-9.3725	102a	-1.9921	1.38
92a	-9.2932	101a	-2.2697	1.19
93a	-8.7388	102a	-1.9921	1.06
94a	-8.5366	103a	-1.6270	11.38
95a	-7.8162	105a	-0.7778	18.17
96a	-7.4384	105a	-0.7778	2.91
96a	-7.4384	106a	-0.5332	44.48
96a	-7.4384	107a	-0.3266	4.92
97a	-7.2102	106a	-0.5332	1.83

48 singlet∆E (eV): 6.27Osc. strength : 3.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	101a	-2.2697	7.99
91a	-9.3725	102a	-1.9921	2.78
91a	-9.3725	103a	-1.6270	1.39
93a	-8.7388	104a	-1.5445	1.45
94a	-8.5366	103a	-1.6270	28.04
94a	-8.5366	104a	-1.5445	37.5
95a	-7.8162	105a	-0.7778	3.03
96a	-7.4384	106a	-0.5332	3.6
96a	-7.4384	107a	-0.3266	2.13
97a	-7.2102	107a	-0.3266	1.36

49 singlet∆E (eV): 6.31Osc. strength : 1.71E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-9.2932	101a	-2.2697	3.33
93a	-8.7388	102a	-1.9921	4.04
93a	-8.7388	103a	-1.6270	7.49
93a	-8.7388	104a	-1.5445	3.77
94a	-8.5366	102a	-1.9921	1.31
94a	-8.5366	103a	-1.6270	27.46
94a	-8.5366	104a	-1.5445	33.87
95a	-7.8162	105a	-0.7778	1.53
96a	-7.4384	106a	-0.5332	6.15

50 singlet∆E (eV): 6.39Osc. strength : 6.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	103a	-1.6270	1.3
96a	-7.4384	107a	-0.3266	15.66
96a	-7.4384	109a	0.1723	1.67
97a	-7.2102	108a	-0.0511	19.1
97a	-7.2102	110a	0.1953	5.94
98a	-7.1552	108a	-0.0511	1.57
98a	-7.1552	110a	0.1953	1.23
100a	-7.0207	107a	-0.3266	6.78
100a	-7.0207	108a	-0.0511	16.57
100a	-7.0207	109a	0.1723	3.63

51 singlet∆E (eV): 6.42Osc. strength : 8.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	101a	-2.2697	2.54
92a	-9.2932	102a	-1.9921	2.44
92a	-9.2932	104a	-1.5445	1.01
93a	-8.7388	102a	-1.9921	1.86
93a	-8.7388	103a	-1.6270	68.41
93a	-8.7388	104a	-1.5445	2.27
94a	-8.5366	104a	-1.5445	7.95
99a	-7.1292	107a	-0.3266	1.03

52 singlet∆E (eV): 6.45Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	103a	-1.6270	1.87
93a	-8.7388	104a	-1.5445	2.2
98a	-7.1552	107a	-0.3266	5.98
98a	-7.1552	108a	-0.0511	2.36
99a	-7.1292	107a	-0.3266	36.1
99a	-7.1292	108a	-0.0511	36.23
99a	-7.1292	109a	0.1723	2.11
99a	-7.1292	110a	0.1953	2.56
99a	-7.1292	113a	0.6203	1.71
99a	-7.1292	114a	0.6756	1.99

53 singlet∆E (eV): 6.46Osc. strength : 6.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	104a	-1.5445	1.71
96a	-7.4384	107a	-0.3266	7.88
96a	-7.4384	108a	-0.0511	3.05
96a	-7.4384	110a	0.1953	1.26
97a	-7.2102	107a	-0.3266	18.02
97a	-7.2102	108a	-0.0511	5.14
97a	-7.2102	109a	0.1723	3.94
97a	-7.2102	110a	0.1953	3.52
97a	-7.2102	112a	0.5560	3.35
100a	-7.0207	108a	-0.0511	18.04

54 singlet∆E (eV): 6.48Osc. strength : 7.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	102a	-1.9921	1.17
91a	-9.3725	103a	-1.6270	4.96
92a	-9.2932	101a	-2.2697	1.38
92a	-9.2932	102a	-1.9921	19.02
92a	-9.2932	103a	-1.6270	9.1
92a	-9.2932	104a	-1.5445	28.85
93a	-8.7388	104a	-1.5445	15.19
98a	-7.1552	107a	-0.3266	1.92
98a	-7.1552	108a	-0.0511	2.09
98a	-7.1552	110a	0.1953	1.15

55 singlet∆E (eV): 6.51Osc. strength : 3.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	103a	-1.6270	2.67
92a	-9.2932	102a	-1.9921	5.53
92a	-9.2932	103a	-1.6270	3.11
92a	-9.2932	104a	-1.5445	12.25
93a	-8.7388	103a	-1.6270	3.32
93a	-8.7388	104a	-1.5445	16.11
97a	-7.2102	110a	0.1953	1.09
98a	-7.1552	107a	-0.3266	16.01
98a	-7.1552	108a	-0.0511	14.29
98a	-7.1552	110a	0.1953	6.76

56 singlet∆E (eV): 6.52Osc. strength : 2.56E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.4676	101a	-2.2697	1.23
91a	-9.3725	103a	-1.6270	1.66
92a	-9.2932	102a	-1.9921	1.25
92a	-9.2932	104a	-1.5445	3.32
93a	-8.7388	102a	-1.9921	2.64
93a	-8.7388	104a	-1.5445	41.88
98a	-7.1552	107a	-0.3266	10.93
98a	-7.1552	108a	-0.0511	12.17
98a	-7.1552	110a	0.1953	4.8
98a	-7.1552	112a	0.5560	2.16

57 singlet∆E (eV): 6.53Osc. strength : 5.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	102a	-1.9921	34.36
91a	-9.3725	103a	-1.6270	40.55
91a	-9.3725	104a	-1.5445	8.19
92a	-9.2932	103a	-1.6270	11.56

58 singlet∆E (eV): 6.54Osc. strength : 1.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	104a	-1.5445	1.68
96a	-7.4384	107a	-0.3266	8.88
96a	-7.4384	110a	0.1953	1.38
96a	-7.4384	111a	0.4830	1.52
97a	-7.2102	108a	-0.0511	10.01
97a	-7.2102	110a	0.1953	1.19
97a	-7.2102	111a	0.4830	1.9
100a	-7.0207	107a	-0.3266	1.75
100a	-7.0207	109a	0.1723	44.04
100a	-7.0207	110a	0.1953	12.49

59 singlet∆E (eV): 6.58Osc. strength : 1.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	105a	-0.7778	1.28
96a	-7.4384	107a	-0.3266	18.16
96a	-7.4384	108a	-0.0511	2.79
97a	-7.2102	108a	-0.0511	34.4
97a	-7.2102	109a	0.1723	3.63
98a	-7.1552	108a	-0.0511	5.09
98a	-7.1552	110a	0.1953	1.65
100a	-7.0207	109a	0.1723	8.18
100a	-7.0207	110a	0.1953	10.84
100a	-7.0207	111a	0.4830	1.68

60 singlet∆E (eV): 6.63Osc. strength : 3.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	104a	-1.5445	1.55
97a	-7.2102	109a	0.1723	1.25
97a	-7.2102	110a	0.1953	3.26
98a	-7.1552	108a	-0.0511	1.13
98a	-7.1552	109a	0.1723	3.16
98a	-7.1552	111a	0.4830	1.1
98a	-7.1552	116a	0.8101	2.05
99a	-7.1292	108a	-0.0511	3.57
99a	-7.1292	109a	0.1723	25.29
99a	-7.1292	111a	0.4830	17.5

61 singlet∆E (eV): 6.64Osc. strength : 3.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	107a	-0.3266	1.26
97a	-7.2102	108a	-0.0511	2.27
97a	-7.2102	109a	0.1723	3.48
97a	-7.2102	115a	0.7917	1.06
98a	-7.1552	108a	-0.0511	19.91
98a	-7.1552	109a	0.1723	9.64
98a	-7.1552	110a	0.1953	26.43
98a	-7.1552	111a	0.4830	3.5
98a	-7.1552	113a	0.6203	4.54
98a	-7.1552	115a	0.7917	6.64

62 singlet∆E (eV): 6.65Osc. strength : 5.59E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	107a	-0.3266	1.73
96a	-7.4384	107a	-0.3266	1.4
96a	-7.4384	109a	0.1723	2.29
96a	-7.4384	116a	0.8101	1.14
97a	-7.2102	109a	0.1723	5.6
97a	-7.2102	110a	0.1953	30.76
99a	-7.1292	109a	0.1723	1.6
99a	-7.1292	111a	0.4830	1.35
99a	-7.1292	116a	0.8101	3.61
100a	-7.0207	108a	-0.0511	1.91

63 singlet∆E (eV): 6.70Osc. strength : 1.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	107a	-0.3266	5.66
96a	-7.4384	108a	-0.0511	4.63
97a	-7.2102	109a	0.1723	5.8
98a	-7.1552	108a	-0.0511	2.18
98a	-7.1552	110a	0.1953	4.53
98a	-7.1552	111a	0.4830	1.68
98a	-7.1552	112a	0.5560	1.13
98a	-7.1552	113a	0.6203	4.19
98a	-7.1552	115a	0.7917	41.37
98a	-7.1552	116a	0.8101	3.86

64 singlet∆E (eV): 6.71Osc. strength : 2.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	106a	-0.5332	4.14
95a	-7.8162	107a	-0.3266	41.83
95a	-7.8162	109a	0.1723	4.57
95a	-7.8162	110a	0.1953	3.96
96a	-7.4384	108a	-0.0511	2.18
97a	-7.2102	108a	-0.0511	2.46
97a	-7.2102	109a	0.1723	1.98
97a	-7.2102	110a	0.1953	1.08
97a	-7.2102	115a	0.7917	2.18
98a	-7.1552	108a	-0.0511	2.4

65 singlet∆E (eV): 6.71Osc. strength : 2.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	107a	-0.3266	11.79
95a	-7.8162	109a	0.1723	1.01
96a	-7.4384	107a	-0.3266	3.02
96a	-7.4384	109a	0.1723	9.88
96a	-7.4384	110a	0.1953	1.46
96a	-7.4384	113a	0.6203	1.18
97a	-7.2102	108a	-0.0511	6.36
97a	-7.2102	109a	0.1723	22.13
97a	-7.2102	110a	0.1953	5.45
97a	-7.2102	111a	0.4830	1.93

66 singlet∆E (eV): 6.72Osc. strength : 5.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	107a	-0.3266	2.63
96a	-7.4384	108a	-0.0511	12.38
97a	-7.2102	109a	0.1723	1.25
98a	-7.1552	115a	0.7917	1.47
98a	-7.1552	116a	0.8101	1.92
99a	-7.1292	108a	-0.0511	2.8
99a	-7.1292	109a	0.1723	18.92
99a	-7.1292	114a	0.6756	4.62
99a	-7.1292	115a	0.7917	1.9
99a	-7.1292	116a	0.8101	31.95

67 singlet∆E (eV): 6.73Osc. strength : 2.91E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	106a	-0.5332	1.32
95a	-7.8162	107a	-0.3266	3.26
96a	-7.4384	108a	-0.0511	36.06
96a	-7.4384	110a	0.1953	1.22
97a	-7.2102	109a	0.1723	1.34
98a	-7.1552	109a	0.1723	3.33
98a	-7.1552	112a	0.5560	1.06
98a	-7.1552	115a	0.7917	1.07
98a	-7.1552	116a	0.8101	1.82
99a	-7.1292	108a	-0.0511	2.4

68 singlet∆E (eV): 6.75Osc. strength : 7.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	107a	-0.3266	4.37
96a	-7.4384	108a	-0.0511	1.66
96a	-7.4384	109a	0.1723	10.61
96a	-7.4384	110a	0.1953	1.12
96a	-7.4384	115a	0.7917	1.9
97a	-7.2102	109a	0.1723	3.37
97a	-7.2102	110a	0.1953	5.44
97a	-7.2102	112a	0.5560	3.53
97a	-7.2102	113a	0.6203	7.77
97a	-7.2102	115a	0.7917	8.14

Warning: Σc²_i < 50 %

69 singlet∆E (eV): 6.78Osc. strength : 3.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	107a	-0.3266	1.23
96a	-7.4384	108a	-0.0511	2.12
96a	-7.4384	110a	0.1953	1.19
96a	-7.4384	115a	0.7917	2.43
96a	-7.4384	116a	0.8101	7.16
97a	-7.2102	110a	0.1953	7.91
97a	-7.2102	111a	0.4830	1.19
97a	-7.2102	112a	0.5560	1.27
97a	-7.2102	115a	0.7917	3
97a	-7.2102	116a	0.8101	2.46

Warning: Σc²_i < 50 %

70 singlet∆E (eV): 6.79Osc. strength : 2.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2102	109a	0.1723	1.81
97a	-7.2102	115a	0.7917	1.05
98a	-7.1552	108a	-0.0511	1.5
98a	-7.1552	109a	0.1723	1.98
98a	-7.1552	110a	0.1953	2.89
98a	-7.1552	112a	0.5560	1.27
99a	-7.1292	108a	-0.0511	5.24
99a	-7.1292	110a	0.1953	61.61
99a	-7.1292	111a	0.4830	3.37
99a	-7.1292	113a	0.6203	6.65

71 singlet∆E (eV): 6.80Osc. strength : 1.99E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	106a	-0.5332	2.47
96a	-7.4384	108a	-0.0511	4.4
97a	-7.2102	109a	0.1723	7.76
97a	-7.2102	110a	0.1953	2.52
97a	-7.2102	115a	0.7917	2.37
98a	-7.1552	108a	-0.0511	2.78
98a	-7.1552	109a	0.1723	26.97
98a	-7.1552	110a	0.1953	12.94
98a	-7.1552	111a	0.4830	2.13
98a	-7.1552	112a	0.5560	9.15

72 singlet∆E (eV): 6.83Osc. strength : 1.19E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	101a	-2.2697	2.92
95a	-7.8162	105a	-0.7778	2.73
95a	-7.8162	106a	-0.5332	14.82
95a	-7.8162	108a	-0.0511	2.8
96a	-7.4384	105a	-0.7778	3.47
96a	-7.4384	106a	-0.5332	2
96a	-7.4384	107a	-0.3266	1.08
96a	-7.4384	109a	0.1723	6.98
97a	-7.2102	110a	0.1953	3.96
97a	-7.2102	111a	0.4830	1.78

Warning: Σc²_i < 50 %

73 singlet∆E (eV): 6.84Osc. strength : 2.51E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	101a	-2.2697	3.62
95a	-7.8162	105a	-0.7778	1.09
95a	-7.8162	106a	-0.5332	20.44
95a	-7.8162	107a	-0.3266	2.28
95a	-7.8162	108a	-0.0511	4.42
95a	-7.8162	109a	0.1723	1.87
96a	-7.4384	105a	-0.7778	4.43
96a	-7.4384	106a	-0.5332	1.64
96a	-7.4384	108a	-0.0511	2.7
96a	-7.4384	109a	0.1723	4.6

Warning: Σc²_i < 50 %

74 singlet∆E (eV): 6.89Osc. strength : 3.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	110a	0.1953	23
97a	-7.2102	109a	0.1723	6.49
97a	-7.2102	110a	0.1953	3.41
97a	-7.2102	111a	0.4830	1.82
97a	-7.2102	112a	0.5560	2.27
97a	-7.2102	115a	0.7917	3.26
100a	-7.0207	109a	0.1723	1.06
100a	-7.0207	111a	0.4830	15.28
100a	-7.0207	112a	0.5560	9.66
100a	-7.0207	113a	0.6203	11.09

75 singlet∆E (eV): 6.91Osc. strength : 2.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	101a	-2.2697	87.37
94a	-8.5366	105a	-0.7778	1.08
95a	-7.8162	106a	-0.5332	2.86
95a	-7.8162	108a	-0.0511	1.55

76 singlet∆E (eV): 6.95Osc. strength : 1.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	108a	-0.0511	8.88
96a	-7.4384	110a	0.1953	2.23
96a	-7.4384	112a	0.5560	1.08
97a	-7.2102	108a	-0.0511	1.82
97a	-7.2102	109a	0.1723	2.56
97a	-7.2102	115a	0.7917	3.03
97a	-7.2102	118a	0.9624	1.45
100a	-7.0207	107a	-0.3266	1.19
100a	-7.0207	111a	0.4830	1.03
100a	-7.0207	112a	0.5560	35.65

77 singlet∆E (eV): 6.96Osc. strength : 7.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	103a	-1.6270	10.3
91a	-9.3725	104a	-1.5445	1.35
92a	-9.2932	103a	-1.6270	55.18
92a	-9.2932	104a	-1.5445	30.71

78 singlet∆E (eV): 6.98Osc. strength : 5.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.5366	105a	-0.7778	1.39
96a	-7.4384	109a	0.1723	7.19
96a	-7.4384	110a	0.1953	22.32
96a	-7.4384	111a	0.4830	2.43
97a	-7.2102	109a	0.1723	2.56
97a	-7.2102	111a	0.4830	4.33
97a	-7.2102	112a	0.5560	7.6
97a	-7.2102	113a	0.6203	4.81
97a	-7.2102	114a	0.6756	1.52
98a	-7.1552	111a	0.4830	1.39

79 singlet∆E (eV): 7.01Osc. strength : 1.55E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	105a	-0.7778	1.89
94a	-8.5366	105a	-0.7778	58.28
95a	-7.8162	105a	-0.7778	7.34
96a	-7.4384	106a	-0.5332	2.9
98a	-7.1552	109a	0.1723	2.65
98a	-7.1552	111a	0.4830	1.1
98a	-7.1552	112a	0.5560	4.56
100a	-7.0207	114a	0.6756	3.58

80 singlet∆E (eV): 7.02Osc. strength : 5.45E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.5366	105a	-0.7778	14.15
97a	-7.2102	109a	0.1723	2.51
97a	-7.2102	111a	0.4830	1.45
98a	-7.1552	108a	-0.0511	2.27
98a	-7.1552	109a	0.1723	12.56
98a	-7.1552	110a	0.1953	1.25
98a	-7.1552	111a	0.4830	4.53
98a	-7.1552	112a	0.5560	30.58
98a	-7.1552	113a	0.6203	3.21
98a	-7.1552	114a	0.6756	3.64

81 singlet∆E (eV): 7.03Osc. strength : 8.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	109a	0.1723	1.28
96a	-7.4384	110a	0.1953	4.49
96a	-7.4384	114a	0.6756	1.02
97a	-7.2102	109a	0.1723	1.54
97a	-7.2102	111a	0.4830	5.85
97a	-7.2102	112a	0.5560	3.12
97a	-7.2102	115a	0.7917	1.1
98a	-7.1552	109a	0.1723	2.24
98a	-7.1552	114a	0.6756	1.06
99a	-7.1292	109a	0.1723	9.42

Warning: Σc²_i < 50 %

82 singlet∆E (eV): 7.04Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.5366	105a	-0.7778	3.89
96a	-7.4384	109a	0.1723	1.03
96a	-7.4384	110a	0.1953	9.05
96a	-7.4384	111a	0.4830	1.01
97a	-7.2102	109a	0.1723	1.02
97a	-7.2102	111a	0.4830	3.76
97a	-7.2102	112a	0.5560	2.06
97a	-7.2102	114a	0.6756	1.81
98a	-7.1552	111a	0.4830	3.82
99a	-7.1292	109a	0.1723	6.13

Warning: Σc²_i < 50 %

83 singlet∆E (eV): 7.07Osc. strength : 7.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	103a	-1.6270	9.33
91a	-9.3725	104a	-1.5445	80.26
92a	-9.2932	103a	-1.6270	2.14
92a	-9.2932	104a	-1.5445	3.8

84 singlet∆E (eV): 7.08Osc. strength : 3.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	104a	-1.5445	1.19
96a	-7.4384	108a	-0.0511	2.81
96a	-7.4384	109a	0.1723	8.48
96a	-7.4384	110a	0.1953	2.11
96a	-7.4384	111a	0.4830	2.1
96a	-7.4384	112a	0.5560	1.53
96a	-7.4384	119a	1.0913	1.05
97a	-7.2102	109a	0.1723	1.42
97a	-7.2102	110a	0.1953	2.77
97a	-7.2102	111a	0.4830	4.98

Warning: Σc²_i < 50 %

85 singlet∆E (eV): 7.08Osc. strength : 6.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	105a	-0.7778	1.04
94a	-8.5366	105a	-0.7778	4
95a	-7.8162	105a	-0.7778	2.96
95a	-7.8162	106a	-0.5332	1.09
95a	-7.8162	108a	-0.0511	2.29
96a	-7.4384	106a	-0.5332	1.16
96a	-7.4384	109a	0.1723	17.21
96a	-7.4384	111a	0.4830	2.97
97a	-7.2102	109a	0.1723	4.21
97a	-7.2102	111a	0.4830	25.08

86 singlet∆E (eV): 7.09Osc. strength : 5.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	102a	-1.9921	1.01
93a	-8.7388	105a	-0.7778	1.67
94a	-8.5366	105a	-0.7778	2.21
95a	-7.8162	105a	-0.7778	2.21
97a	-7.2102	111a	0.4830	1.18
97a	-7.2102	112a	0.5560	4.32
97a	-7.2102	113a	0.6203	1.62
98a	-7.1552	111a	0.4830	1.07
98a	-7.1552	112a	0.5560	2.24
99a	-7.1292	108a	-0.0511	2.39

Warning: Σc²_i < 50 %

87 singlet∆E (eV): 7.10Osc. strength : 1.58E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	102a	-1.9921	1.46
93a	-8.7388	105a	-0.7778	4.79
94a	-8.5366	105a	-0.7778	3.93
95a	-7.8162	105a	-0.7778	5.12
95a	-7.8162	108a	-0.0511	1.42
96a	-7.4384	106a	-0.5332	2.14
96a	-7.4384	110a	0.1953	4.76
96a	-7.4384	111a	0.4830	1.09
97a	-7.2102	111a	0.4830	2.42
97a	-7.2102	112a	0.5560	15.27

Warning: Σc²_i < 50 %

88 singlet∆E (eV): 7.11Osc. strength : 1.39E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	102a	-1.9921	4.93
93a	-8.7388	105a	-0.7778	11.75
94a	-8.5366	105a	-0.7778	1.96
95a	-7.8162	105a	-0.7778	5.89
95a	-7.8162	108a	-0.0511	12.98
95a	-7.8162	110a	0.1953	1.14
96a	-7.4384	106a	-0.5332	2.01
96a	-7.4384	108a	-0.0511	2.21
96a	-7.4384	109a	0.1723	9.25
97a	-7.2102	112a	0.5560	16.02

89 singlet∆E (eV): 7.14Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2102	111a	0.4830	12.38
97a	-7.2102	114a	0.6756	3.01
98a	-7.1552	108a	-0.0511	1.47
98a	-7.1552	109a	0.1723	4.05
98a	-7.1552	111a	0.4830	24.21
98a	-7.1552	112a	0.5560	1.01
98a	-7.1552	114a	0.6756	15.34
98a	-7.1552	116a	0.8101	1.02
98a	-7.1552	118a	0.9624	1.77
98a	-7.1552	119a	1.0913	1.41

90 singlet∆E (eV): 7.14Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2102	111a	0.4830	1.44
98a	-7.1552	111a	0.4830	5.81
98a	-7.1552	113a	0.6203	5.39
98a	-7.1552	114a	0.6756	3.8
98a	-7.1552	119a	1.0913	1.61
99a	-7.1292	109a	0.1723	7.28
99a	-7.1292	110a	0.1953	3.7
99a	-7.1292	113a	0.6203	42.28
99a	-7.1292	115a	0.7917	1.62
99a	-7.1292	116a	0.8101	2.11

91 singlet∆E (eV): 7.17Osc. strength : 3.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	102a	-1.9921	76.94
93a	-8.7388	105a	-0.7778	11.51
95a	-7.8162	108a	-0.0511	4.06

92 singlet∆E (eV): 7.17Osc. strength : 9.81E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	105a	-0.7778	20.01
94a	-8.5366	105a	-0.7778	1.08
94a	-8.5366	106a	-0.5332	3.02
95a	-7.8162	106a	-0.5332	2.36
95a	-7.8162	107a	-0.3266	6.48
95a	-7.8162	108a	-0.0511	37.48
95a	-7.8162	110a	0.1953	9.16
95a	-7.8162	112a	0.5560	2.82
96a	-7.4384	109a	0.1723	1.01
97a	-7.2102	105a	-0.7778	1.05

93 singlet∆E (eV): 7.19Osc. strength : 1.68E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	102a	-1.9921	4.96
93a	-8.7388	105a	-0.7778	28.42
94a	-8.5366	105a	-0.7778	1.55
94a	-8.5366	106a	-0.5332	7.13
95a	-7.8162	105a	-0.7778	5.55
95a	-7.8162	106a	-0.5332	1.35
95a	-7.8162	107a	-0.3266	2.4
95a	-7.8162	109a	0.1723	2.42
96a	-7.4384	105a	-0.7778	1.15
96a	-7.4384	106a	-0.5332	2.34

94 singlet∆E (eV): 7.19Osc. strength : 3.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	102a	-1.9921	1.89
95a	-7.8162	108a	-0.0511	1.51
96a	-7.4384	110a	0.1953	3.59
96a	-7.4384	111a	0.4830	5.64
96a	-7.4384	112a	0.5560	3.33
96a	-7.4384	113a	0.6203	5.43
97a	-7.2102	114a	0.6756	13.21
97a	-7.2102	118a	0.9624	5.38
97a	-7.2102	119a	1.0913	1.37
98a	-7.1552	114a	0.6756	3.09

Warning: Σc²_i < 50 %

95 singlet∆E (eV): 7.22Osc. strength : 1.71E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	102a	-1.9921	3.12
93a	-8.7388	105a	-0.7778	3.91
94a	-8.5366	106a	-0.5332	6.51
95a	-7.8162	105a	-0.7778	4.72
95a	-7.8162	106a	-0.5332	1.4
95a	-7.8162	108a	-0.0511	1.13
95a	-7.8162	109a	0.1723	4.52
96a	-7.4384	106a	-0.5332	1.96
96a	-7.4384	109a	0.1723	3.54
96a	-7.4384	110a	0.1953	2.66

Warning: Σc²_i < 50 %

96 singlet∆E (eV): 7.23Osc. strength : 4.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	106a	-0.5332	1.05
94a	-8.5366	106a	-0.5332	1
95a	-7.8162	107a	-0.3266	5.87
95a	-7.8162	108a	-0.0511	11.64
95a	-7.8162	109a	0.1723	44.71
95a	-7.8162	110a	0.1953	11.53
95a	-7.8162	111a	0.4830	1.36
95a	-7.8162	113a	0.6203	4.15
96a	-7.4384	111a	0.4830	2.7
97a	-7.2102	113a	0.6203	1.48

97 singlet∆E (eV): 7.23Osc. strength : 2.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-8.5366	106a	-0.5332	2.92
96a	-7.4384	111a	0.4830	1.83
97a	-7.2102	112a	0.5560	1.8
97a	-7.2102	114a	0.6756	1.54
97a	-7.2102	117a	0.9286	2.45
97a	-7.2102	118a	0.9624	1.68
98a	-7.1552	110a	0.1953	7.26
98a	-7.1552	111a	0.4830	14.32
98a	-7.1552	112a	0.5560	12.46
98a	-7.1552	113a	0.6203	2.9

Warning: Σc²_i < 50 %

98 singlet∆E (eV): 7.25Osc. strength : 9.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	105a	-0.7778	7.84
93a	-8.7388	106a	-0.5332	5.41
94a	-8.5366	106a	-0.5332	67.6
95a	-7.8162	105a	-0.7778	1.88
95a	-7.8162	109a	0.1723	1.64
95a	-7.8162	110a	0.1953	1.81
100a	-7.0207	106a	-0.5332	1

99 singlet∆E (eV): 7.26Osc. strength : 2.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	109a	0.1723	2.54
96a	-7.4384	109a	0.1723	4.59
96a	-7.4384	111a	0.4830	10.89
96a	-7.4384	113a	0.6203	3.69
96a	-7.4384	114a	0.6756	1.39
96a	-7.4384	115a	0.7917	1.54
97a	-7.2102	111a	0.4830	11.64
97a	-7.2102	112a	0.5560	1.1
97a	-7.2102	113a	0.6203	1.86
97a	-7.2102	114a	0.6756	15.73

100 singlet∆E (eV): 7.27Osc. strength : 4.77E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	111a	0.4830	5.87
96a	-7.4384	112a	0.5560	4.86
97a	-7.2102	114a	0.6756	10.37
97a	-7.2102	117a	0.9286	3.49
98a	-7.1552	111a	0.4830	1.56
98a	-7.1552	112a	0.5560	5.45
98a	-7.1552	114a	0.6756	7.03
99a	-7.1292	110a	0.1953	1.32
99a	-7.1292	111a	0.4830	4.58
99a	-7.1292	112a	0.5560	17.32

101 singlet∆E (eV): 7.28Osc. strength : 3.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	111a	0.4830	22.13
96a	-7.4384	112a	0.5560	2.16
96a	-7.4384	114a	0.6756	1.22
97a	-7.2102	111a	0.4830	1.62
97a	-7.2102	114a	0.6756	3.07
97a	-7.2102	117a	0.9286	1.58
98a	-7.1552	110a	0.1953	1.17
98a	-7.1552	111a	0.4830	4.41
99a	-7.1292	111a	0.4830	1.28
99a	-7.1292	112a	0.5560	23.83

102 singlet∆E (eV): 7.31Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	112a	0.5560	4.13
96a	-7.4384	114a	0.6756	1.5
97a	-7.2102	113a	0.6203	4.23
97a	-7.2102	114a	0.6756	1.29
98a	-7.1552	109a	0.1723	2.04
98a	-7.1552	111a	0.4830	1.17
98a	-7.1552	114a	0.6756	8.24
98a	-7.1552	117a	0.9286	29.25
98a	-7.1552	118a	0.9624	19.76
98a	-7.1552	124a	1.6334	1.5

103 singlet∆E (eV): 7.32Osc. strength : 1.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.4242	101a	-2.2697	1.81
96a	-7.4384	110a	0.1953	2.75
96a	-7.4384	111a	0.4830	3.23
96a	-7.4384	112a	0.5560	11.79
96a	-7.4384	114a	0.6756	3.09
97a	-7.2102	113a	0.6203	3.67
97a	-7.2102	117a	0.9286	6.84
98a	-7.1552	113a	0.6203	4.47
98a	-7.1552	114a	0.6756	2.6
98a	-7.1552	117a	0.9286	4.25

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 7.34Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	101a	-2.2697	1.49
87a	-10.6109	101a	-2.2697	16.47
88a	-10.4676	101a	-2.2697	1.35
89a	-10.4242	101a	-2.2697	69.53

105 singlet∆E (eV): 7.36Osc. strength : 5.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.4242	101a	-2.2697	1.39
96a	-7.4384	112a	0.5560	1.34
96a	-7.4384	113a	0.6203	1.68
96a	-7.4384	114a	0.6756	1.25
97a	-7.2102	113a	0.6203	17.98
97a	-7.2102	114a	0.6756	1.14
97a	-7.2102	117a	0.9286	3.26
98a	-7.1552	111a	0.4830	1.88
98a	-7.1552	112a	0.5560	1.73
98a	-7.1552	113a	0.6203	25.68

106 singlet∆E (eV): 7.37Osc. strength : 2.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	106a	-0.5332	21.82
93a	-8.7388	108a	-0.0511	1.47
94a	-8.5366	107a	-0.3266	37.37
96a	-7.4384	113a	0.6203	2.29
98a	-7.1552	113a	0.6203	8.29
98a	-7.1552	114a	0.6756	2.01
99a	-7.1292	117a	0.9286	3.22
100a	-7.0207	113a	0.6203	1.02
100a	-7.0207	119a	1.0913	1.6

107 singlet∆E (eV): 7.38Osc. strength : 4.65E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	106a	-0.5332	5.78
94a	-8.5366	107a	-0.3266	7.86
96a	-7.4384	113a	0.6203	2.49
98a	-7.1552	113a	0.6203	5.85
98a	-7.1552	114a	0.6756	1.61
98a	-7.1552	117a	0.9286	1.64
99a	-7.1292	110a	0.1953	1.79
99a	-7.1292	112a	0.5560	10.34
99a	-7.1292	113a	0.6203	1.89
99a	-7.1292	117a	0.9286	41.59

108 singlet∆E (eV): 7.39Osc. strength : 2.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	106a	-0.5332	3.81
94a	-8.5366	107a	-0.3266	16.97
95a	-7.8162	110a	0.1953	1.89
96a	-7.4384	112a	0.5560	20.54
96a	-7.4384	113a	0.6203	2.47
96a	-7.4384	114a	0.6756	1.76
97a	-7.2102	113a	0.6203	1.41
97a	-7.2102	114a	0.6756	6.72
97a	-7.2102	118a	0.9624	2.74
98a	-7.1552	113a	0.6203	4.8

109 singlet∆E (eV): 7.40Osc. strength : 3.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.4242	101a	-2.2697	1.41
93a	-8.7388	105a	-0.7778	1.03
93a	-8.7388	106a	-0.5332	36.83
94a	-8.5366	106a	-0.5332	5.01
94a	-8.5366	107a	-0.3266	8.04
95a	-7.8162	109a	0.1723	2.78
95a	-7.8162	110a	0.1953	6.47
96a	-7.4384	111a	0.4830	1
96a	-7.4384	113a	0.6203	4.28
97a	-7.2102	117a	0.9286	1.63

110 singlet∆E (eV): 7.40Osc. strength : 6.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	101a	-2.2697	1.48
94a	-8.5366	107a	-0.3266	7.27
96a	-7.4384	111a	0.4830	5.14
96a	-7.4384	112a	0.5560	13.83
96a	-7.4384	113a	0.6203	10.93
96a	-7.4384	114a	0.6756	7.37
97a	-7.2102	111a	0.4830	1.28
97a	-7.2102	112a	0.5560	1.24
97a	-7.2102	114a	0.6756	7.67
97a	-7.2102	115a	0.7917	1.78

111 singlet∆E (eV): 7.43Osc. strength : 7.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	101a	-2.2697	2.18
93a	-8.7388	106a	-0.5332	11.56
94a	-8.5366	107a	-0.3266	2.71
95a	-7.8162	106a	-0.5332	1.75
95a	-7.8162	108a	-0.0511	4.56
95a	-7.8162	109a	0.1723	11.41
95a	-7.8162	110a	0.1953	40.53
95a	-7.8162	111a	0.4830	1.78
95a	-7.8162	113a	0.6203	2.73
96a	-7.4384	105a	-0.7778	1.45

112 singlet∆E (eV): 7.43Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	101a	-2.2697	2.46
94a	-8.5366	107a	-0.3266	2.43
96a	-7.4384	111a	0.4830	5.1
96a	-7.4384	112a	0.5560	1.1
96a	-7.4384	113a	0.6203	4.03
96a	-7.4384	114a	0.6756	4.79
96a	-7.4384	117a	0.9286	2.49
97a	-7.2102	113a	0.6203	2.5
97a	-7.2102	114a	0.6756	4.62
97a	-7.2102	115a	0.7917	9.27

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 7.45Osc. strength : 2.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	101a	-2.2697	3.66
87a	-10.6109	101a	-2.2697	14.82
88a	-10.4676	101a	-2.2697	41.87
88a	-10.4676	102a	-1.9921	3.4
89a	-10.4242	101a	-2.2697	9.03
97a	-7.2102	115a	0.7917	3.3
97a	-7.2102	117a	0.9286	1.63
100a	-7.0207	115a	0.7917	5.28

114 singlet∆E (eV): 7.46Osc. strength : 6.38E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.4676	101a	-2.2697	7.1
89a	-10.4242	101a	-2.2697	1.25
93a	-8.7388	106a	-0.5332	1.76
95a	-7.8162	110a	0.1953	1.39
96a	-7.4384	112a	0.5560	8.7
96a	-7.4384	114a	0.6756	13.19
96a	-7.4384	118a	0.9624	2.11
97a	-7.2102	112a	0.5560	1.43
97a	-7.2102	113a	0.6203	3.61
97a	-7.2102	115a	0.7917	8.74

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 7.48Osc. strength : 2.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	101a	-2.2697	1.34
95a	-7.8162	110a	0.1953	1.55
96a	-7.4384	112a	0.5560	3.17
96a	-7.4384	113a	0.6203	1.19
96a	-7.4384	114a	0.6756	6.88
96a	-7.4384	117a	0.9286	1.47
96a	-7.4384	118a	0.9624	3.34
97a	-7.2102	115a	0.7917	8.29
97a	-7.2102	116a	0.8101	1.41
97a	-7.2102	118a	0.9624	19.99

Warning: Σc²_i < 50 %

116 singlet∆E (eV): 7.50Osc. strength : 3.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	101a	-2.2697	36.51
88a	-10.4676	101a	-2.2697	19.73
89a	-10.4242	101a	-2.2697	3.97
89a	-10.4242	102a	-1.9921	17.22
93a	-8.7388	107a	-0.3266	6.88
95a	-7.8162	110a	0.1953	1.43

117 singlet∆E (eV): 7.53Osc. strength : 1.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	101a	-2.2697	2.93
88a	-10.4676	101a	-2.2697	1.17
89a	-10.4242	102a	-1.9921	3.87
93a	-8.7388	107a	-0.3266	59.63
94a	-8.5366	108a	-0.0511	13.43
94a	-8.5366	109a	0.1723	1.57
97a	-7.2102	117a	0.9286	2.61

118 singlet∆E (eV): 7.54Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	101a	-2.2697	1.34
95a	-7.8162	111a	0.4830	1.72
96a	-7.4384	110a	0.1953	1.14
96a	-7.4384	111a	0.4830	1.58
96a	-7.4384	112a	0.5560	1.03
96a	-7.4384	113a	0.6203	10.06
96a	-7.4384	114a	0.6756	7.59
96a	-7.4384	115a	0.7917	1.07
96a	-7.4384	116a	0.8101	2.26
97a	-7.2102	113a	0.6203	1

Warning: Σc²_i < 50 %

119 singlet∆E (eV): 7.55Osc. strength : 8.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.4676	105a	-0.7778	1.21
89a	-10.4242	102a	-1.9921	1.19
90a	-9.9526	103a	-1.6270	15.81
90a	-9.9526	105a	-0.7778	56.47
91a	-9.3725	105a	-0.7778	6.95
92a	-9.2932	105a	-0.7778	3.16
95a	-7.8162	111a	0.4830	4.3

120 singlet∆E (eV): 7.55Osc. strength : 9.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	111a	0.4830	3.39
95a	-7.8162	113a	0.6203	1.06
96a	-7.4384	111a	0.4830	3.82
96a	-7.4384	113a	0.6203	4.67
96a	-7.4384	114a	0.6756	4.76
96a	-7.4384	115a	0.7917	1.05
96a	-7.4384	116a	0.8101	2.01
97a	-7.2102	113a	0.6203	1.72
97a	-7.2102	114a	0.6756	1.12
97a	-7.2102	115a	0.7917	3.82

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 7.55Osc. strength : 1.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	111a	0.4830	1.32
96a	-7.4384	113a	0.6203	1.22
97a	-7.2102	115a	0.7917	2.62
97a	-7.2102	116a	0.8101	2.06
97a	-7.2102	117a	0.9286	1.24
98a	-7.1552	115a	0.7917	5.32
99a	-7.1292	113a	0.6203	6.55
99a	-7.1292	115a	0.7917	49.8
99a	-7.1292	116a	0.8101	2.58
99a	-7.1292	118a	0.9624	6.25

122 singlet∆E (eV): 7.57Osc. strength : 4.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.4242	102a	-1.9921	1.16
90a	-9.9526	105a	-0.7778	1.13
95a	-7.8162	111a	0.4830	11.65
95a	-7.8162	113a	0.6203	1.68
95a	-7.8162	114a	0.6756	1.71
95a	-7.8162	115a	0.7917	1.45
96a	-7.4384	112a	0.5560	1.19
96a	-7.4384	114a	0.6756	2.71
97a	-7.2102	115a	0.7917	2.53
97a	-7.2102	116a	0.8101	31.13

123 singlet∆E (eV): 7.58Osc. strength : 2.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	102a	-1.9921	1.6
90a	-9.9526	103a	-1.6270	1.57
95a	-7.8162	111a	0.4830	30.69
95a	-7.8162	112a	0.5560	1.71
95a	-7.8162	113a	0.6203	5.07
95a	-7.8162	114a	0.6756	3.83
95a	-7.8162	115a	0.7917	4.02
95a	-7.8162	119a	1.0913	1.75
96a	-7.4384	113a	0.6203	4.9
96a	-7.4384	114a	0.6756	2.08

124 singlet∆E (eV): 7.58Osc. strength : 9.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-7.2102	116a	0.8101	1.09
97a	-7.2102	117a	0.9286	4.35
97a	-7.2102	118a	0.9624	3.71
98a	-7.1552	113a	0.6203	4.82
98a	-7.1552	114a	0.6756	7.36
98a	-7.1552	115a	0.7917	7.02
98a	-7.1552	116a	0.8101	12.08
98a	-7.1552	117a	0.9286	15.97
98a	-7.1552	118a	0.9624	16.7
98a	-7.1552	123a	1.5707	1.77

125 singlet∆E (eV): 7.60Osc. strength : 4.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	102a	-1.9921	1.95
87a	-10.6109	101a	-2.2697	4.97
87a	-10.6109	102a	-1.9921	17.67
88a	-10.4676	101a	-2.2697	2.93
88a	-10.4676	102a	-1.9921	6.15
89a	-10.4242	101a	-2.2697	1.28
89a	-10.4242	102a	-1.9921	39.43
90a	-9.9526	103a	-1.6270	1.48
90a	-9.9526	105a	-0.7778	4.8
95a	-7.8162	111a	0.4830	2.01

126 singlet∆E (eV): 7.60Osc. strength : 2.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.4242	102a	-1.9921	1.76
96a	-7.4384	114a	0.6756	2.17
97a	-7.2102	116a	0.8101	15.58
97a	-7.2102	117a	0.9286	1
97a	-7.2102	118a	0.9624	6.25
98a	-7.1552	115a	0.7917	1.89
98a	-7.1552	116a	0.8101	30.33
98a	-7.1552	117a	0.9286	1.18
98a	-7.1552	118a	0.9624	3.99
98a	-7.1552	119a	1.0913	2.5

127 singlet∆E (eV): 7.60Osc. strength : 9.16E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-7.1552	115a	0.7917	1.17
98a	-7.1552	116a	0.8101	1.06
98a	-7.1552	118a	0.9624	18.14
99a	-7.1292	113a	0.6203	1.26
99a	-7.1292	114a	0.6756	5.7
99a	-7.1292	115a	0.7917	7.67
99a	-7.1292	116a	0.8101	6.82
99a	-7.1292	117a	0.9286	1.49
99a	-7.1292	118a	0.9624	42.9
99a	-7.1292	121a	1.3872	3.02

128 singlet∆E (eV): 7.63Osc. strength : 2.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	113a	0.6203	6.72
96a	-7.4384	114a	0.6756	4.87
96a	-7.4384	117a	0.9286	1.96
96a	-7.4384	120a	1.1829	2.13
97a	-7.2102	112a	0.5560	1.33
97a	-7.2102	113a	0.6203	1.17
97a	-7.2102	115a	0.7917	2.08
97a	-7.2102	117a	0.9286	1.33
97a	-7.2102	120a	1.1829	2.76
100a	-7.0207	119a	1.0913	10.39

Warning: Σc²_i < 50 %

129 singlet∆E (eV): 7.64Osc. strength : 6.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.4676	102a	-1.9921	1.85
90a	-9.9526	103a	-1.6270	2.79
95a	-7.8162	112a	0.5560	2.29
96a	-7.4384	111a	0.4830	2.37
96a	-7.4384	112a	0.5560	2
96a	-7.4384	114a	0.6756	1.36
96a	-7.4384	115a	0.7917	1.59
96a	-7.4384	116a	0.8101	1.61
97a	-7.2102	112a	0.5560	1.23
97a	-7.2102	114a	0.6756	1.09

Warning: Σc²_i < 50 %

130 singlet∆E (eV): 7.65Osc. strength : 1.96E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	102a	-1.9921	4.17
88a	-10.4676	102a	-1.9921	10.23
98a	-7.1552	113a	0.6203	1.18
98a	-7.1552	114a	0.6756	1.13
98a	-7.1552	121a	1.3872	1.62
99a	-7.1292	113a	0.6203	3.5
99a	-7.1292	114a	0.6756	3.49
99a	-7.1292	119a	1.0913	38.02
99a	-7.1292	121a	1.3872	8.06
99a	-7.1292	123a	1.5707	1.49

131 singlet∆E (eV): 7.65Osc. strength : 9.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	102a	-1.9921	4.08
88a	-10.4676	102a	-1.9921	4.22
90a	-9.9526	103a	-1.6270	35.87
90a	-9.9526	104a	-1.5445	1.32
90a	-9.9526	105a	-0.7778	9.25
90a	-9.9526	106a	-0.5332	4.31
91a	-9.3725	105a	-0.7778	2.05
96a	-7.4384	114a	0.6756	1.65
98a	-7.1552	116a	0.8101	1.07
98a	-7.1552	119a	1.0913	3.66

132 singlet∆E (eV): 7.65Osc. strength : 4.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.4676	101a	-2.2697	4.35
88a	-10.4676	102a	-1.9921	31.41
89a	-10.4242	102a	-1.9921	11.72
90a	-9.9526	103a	-1.6270	14.06
95a	-7.8162	112a	0.5560	3.89
96a	-7.4384	117a	0.9286	1.5
96a	-7.4384	118a	0.9624	1.27
98a	-7.1552	119a	1.0913	6.42
99a	-7.1292	119a	1.0913	2.72
99a	-7.1292	121a	1.3872	1.5

133 singlet∆E (eV): 7.67Osc. strength : 4.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	105a	-0.7778	1.37
95a	-7.8162	108a	-0.0511	2.55
95a	-7.8162	110a	0.1953	1.66
95a	-7.8162	112a	0.5560	42.79
95a	-7.8162	114a	0.6756	3.49
95a	-7.8162	118a	0.9624	1.39
98a	-7.1552	114a	0.6756	1.38
98a	-7.1552	116a	0.8101	2.39
98a	-7.1552	119a	1.0913	18.33
98a	-7.1552	121a	1.3872	1.19

134 singlet∆E (eV): 7.67Osc. strength : 4.69E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.4676	101a	-2.2697	1.52
88a	-10.4676	102a	-1.9921	7.18
89a	-10.4242	102a	-1.9921	2.46
95a	-7.8162	112a	0.5560	14.94
95a	-7.8162	113a	0.6203	1.03
96a	-7.4384	116a	0.8101	3.14
97a	-7.2102	119a	1.0913	3.98
98a	-7.1552	114a	0.6756	2.22
98a	-7.1552	115a	0.7917	1.48
98a	-7.1552	116a	0.8101	1.34

Warning: Σc²_i < 50 %

135 singlet∆E (eV): 7.68Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.4676	102a	-1.9921	1.21
90a	-9.9526	103a	-1.6270	7.39
95a	-7.8162	112a	0.5560	3.9
95a	-7.8162	113a	0.6203	1.59
96a	-7.4384	114a	0.6756	4.86
96a	-7.4384	116a	0.8101	7.01
96a	-7.4384	117a	0.9286	2.5
97a	-7.2102	116a	0.8101	4.15
97a	-7.2102	118a	0.9624	3.2
97a	-7.2102	119a	1.0913	5.69

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 7.70Osc. strength : 5.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	104a	-1.5445	1.49
95a	-7.8162	113a	0.6203	1.38
96a	-7.4384	113a	0.6203	1.17
96a	-7.4384	116a	0.8101	6.98
96a	-7.4384	117a	0.9286	15.41
96a	-7.4384	118a	0.9624	15.92
97a	-7.2102	118a	0.9624	1.71
97a	-7.2102	119a	1.0913	3.45
97a	-7.2102	120a	1.1829	4.08
98a	-7.1552	120a	1.1829	1.14

137 singlet∆E (eV): 7.72Osc. strength : 3.46E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	102a	-1.9921	3.81
90a	-9.9526	103a	-1.6270	3.43
90a	-9.9526	104a	-1.5445	29.86
90a	-9.9526	105a	-0.7778	2.3
90a	-9.9526	106a	-0.5332	6.01
91a	-9.3725	105a	-0.7778	10.79
92a	-9.2932	105a	-0.7778	2.68
95a	-7.8162	111a	0.4830	1.89
95a	-7.8162	112a	0.5560	3.05
95a	-7.8162	113a	0.6203	6.48

138 singlet∆E (eV): 7.72Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	104a	-1.5445	5.78
90a	-9.9526	105a	-0.7778	1.25
90a	-9.9526	106a	-0.5332	1.94
91a	-9.3725	105a	-0.7778	8.69
92a	-9.2932	105a	-0.7778	1.5
95a	-7.8162	109a	0.1723	4.12
95a	-7.8162	111a	0.4830	6.35
95a	-7.8162	112a	0.5560	1.91
95a	-7.8162	113a	0.6203	30.75
95a	-7.8162	114a	0.6756	2.41

139 singlet∆E (eV): 7.73Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	103a	-1.6270	2.77
90a	-9.9526	104a	-1.5445	7.05
90a	-9.9526	105a	-0.7778	1.59
90a	-9.9526	106a	-0.5332	1.77
91a	-9.3725	105a	-0.7778	2.71
92a	-9.2932	105a	-0.7778	1.35
95a	-7.8162	111a	0.4830	2.26
95a	-7.8162	113a	0.6203	8.02
96a	-7.4384	115a	0.7917	2.17
96a	-7.4384	116a	0.8101	4.02

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 7.74Osc. strength : 2.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	102a	-1.9921	6.42
88a	-10.4676	102a	-1.9921	2.64
90a	-9.9526	104a	-1.5445	3.31
90a	-9.9526	105a	-0.7778	7.95
90a	-9.9526	106a	-0.5332	2.57
91a	-9.3725	105a	-0.7778	31.69
92a	-9.2932	105a	-0.7778	12.76
94a	-8.5366	108a	-0.0511	1.2
95a	-7.8162	109a	0.1723	1.45
95a	-7.8162	111a	0.4830	2.59

141 singlet∆E (eV): 7.75Osc. strength : 2.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	102a	-1.9921	30.34
88a	-10.4676	102a	-1.9921	9.71
89a	-10.4242	102a	-1.9921	3.47
90a	-9.9526	104a	-1.5445	8.1
90a	-9.9526	106a	-0.5332	10.35
91a	-9.3725	106a	-0.5332	1.55
93a	-8.7388	107a	-0.3266	1.43
94a	-8.5366	108a	-0.0511	7.76
96a	-7.4384	116a	0.8101	2
96a	-7.4384	118a	0.9624	1.38

142 singlet∆E (eV): 7.75Osc. strength : 7.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	102a	-1.9921	2.73
88a	-10.4676	102a	-1.9921	1.89
90a	-9.9526	105a	-0.7778	1.09
91a	-9.3725	105a	-0.7778	2.24
92a	-9.2932	105a	-0.7778	1.62
96a	-7.4384	114a	0.6756	1.76
96a	-7.4384	115a	0.7917	1.89
96a	-7.4384	116a	0.8101	26.56
96a	-7.4384	117a	0.9286	7.31
96a	-7.4384	120a	1.1829	1.54

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 7.76Osc. strength : 1.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	115a	0.7917	5.64
96a	-7.4384	116a	0.8101	1.29
96a	-7.4384	118a	0.9624	1.94
97a	-7.2102	120a	1.1829	3.81
98a	-7.1552	120a	1.1829	1.5
98a	-7.1552	122a	1.4379	1.54
99a	-7.1292	111a	0.4830	1.99
99a	-7.1292	115a	0.7917	1.65
99a	-7.1292	116a	0.8101	2.21
99a	-7.1292	118a	0.9624	2.73

Warning: Σc²_i < 50 %

144 singlet∆E (eV): 7.76Osc. strength : 1.06E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	102a	-1.9921	4.27
88a	-10.4676	102a	-1.9921	1.68
96a	-7.4384	113a	0.6203	2.65
96a	-7.4384	115a	0.7917	37.71
96a	-7.4384	118a	0.9624	1.9
96a	-7.4384	119a	1.0913	4.11
97a	-7.2102	119a	1.0913	1.43
97a	-7.2102	120a	1.1829	2.98
98a	-7.1552	120a	1.1829	2.34
99a	-7.1292	120a	1.1829	2.27

145 singlet∆E (eV): 7.77Osc. strength : 1.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	101a	-2.2697	1.17
87a	-10.6109	102a	-1.9921	1.96
88a	-10.4676	102a	-1.9921	1.92
90a	-9.9526	106a	-0.5332	3.47
93a	-8.7388	107a	-0.3266	6.64
93a	-8.7388	108a	-0.0511	1.54
94a	-8.5366	108a	-0.0511	29.84
94a	-8.5366	110a	0.1953	1.98
96a	-7.4384	115a	0.7917	9.41
96a	-7.4384	117a	0.9286	1.21

146 singlet∆E (eV): 7.78Osc. strength : 1.66E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	117a	0.9286	2.58
97a	-7.2102	120a	1.1829	11.42
98a	-7.1552	112a	0.5560	4.19
98a	-7.1552	120a	1.1829	50.86
98a	-7.1552	121a	1.3872	1.82
98a	-7.1552	127a	1.7819	2.72
98a	-7.1552	130a	2.1106	1.38
99a	-7.1292	120a	1.1829	3.01
99a	-7.1292	121a	1.3872	1.17

147 singlet∆E (eV): 7.78Osc. strength : 8.03E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.4676	103a	-1.6270	1.34
90a	-9.9526	106a	-0.5332	2.51
96a	-7.4384	115a	0.7917	2.14
96a	-7.4384	116a	0.8101	15.04
96a	-7.4384	117a	0.9286	2.42
96a	-7.4384	118a	0.9624	32.32
96a	-7.4384	119a	1.0913	3.18
97a	-7.2102	117a	0.9286	1.46
97a	-7.2102	119a	1.0913	3.14
97a	-7.2102	121a	1.3872	1.52

148 singlet∆E (eV): 7.79Osc. strength : 2.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	102a	-1.9921	2.08
93a	-8.7388	107a	-0.3266	2.24
93a	-8.7388	108a	-0.0511	1.08
94a	-8.5366	108a	-0.0511	18.81
94a	-8.5366	110a	0.1953	2.59
96a	-7.4384	112a	0.5560	1.37
96a	-7.4384	115a	0.7917	5.76
96a	-7.4384	118a	0.9624	6.81
96a	-7.4384	119a	1.0913	4.98
97a	-7.2102	119a	1.0913	6.98

149 singlet∆E (eV): 7.82Osc. strength : 1.41E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	104a	-1.5445	1.09
91a	-9.3725	105a	-0.7778	18.89
92a	-9.2932	105a	-0.7778	59.58
92a	-9.2932	106a	-0.5332	3.94
99a	-7.1292	120a	1.1829	2.93
100a	-7.0207	121a	1.3872	1.58

150 singlet∆E (eV): 7.82Osc. strength : 6.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	105a	-0.7778	1.12
92a	-9.2932	105a	-0.7778	3.87
98a	-7.1552	120a	1.1829	6.43
98a	-7.1552	121a	1.3872	1.34
99a	-7.1292	115a	0.7917	1.26
99a	-7.1292	118a	0.9624	1.06
99a	-7.1292	119a	1.0913	6.77
99a	-7.1292	120a	1.1829	36.25
99a	-7.1292	121a	1.3872	13.92
99a	-7.1292	122a	1.4379	1.31

151 singlet∆E (eV): 7.84Osc. strength : 3.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	101a	-2.2697	3.67
87a	-10.6109	102a	-1.9921	1.82
89a	-10.4242	102a	-1.9921	1.19
90a	-9.9526	103a	-1.6270	1.22
90a	-9.9526	104a	-1.5445	20.49
90a	-9.9526	106a	-0.5332	20.74
91a	-9.3725	105a	-0.7778	1.76
91a	-9.3725	106a	-0.5332	9.12
92a	-9.2932	105a	-0.7778	3.81
92a	-9.2932	106a	-0.5332	4.92

152 singlet∆E (eV): 7.86Osc. strength : 1.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	101a	-2.2697	5.63
87a	-10.6109	103a	-1.6270	1.08
88a	-10.4676	103a	-1.6270	8.01
88a	-10.4676	104a	-1.5445	1.6
89a	-10.4242	103a	-1.6270	2.96
90a	-9.9526	106a	-0.5332	1.35
91a	-9.3725	105a	-0.7778	1.46
94a	-8.5366	108a	-0.0511	2.2
95a	-7.8162	114a	0.6756	1.32
96a	-7.4384	117a	0.9286	1.05

Warning: Σc²_i < 50 %

153 singlet∆E (eV): 7.88Osc. strength : 4.97E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	104a	-1.5445	1.56
91a	-9.3725	106a	-0.5332	1.59
94a	-8.5366	108a	-0.0511	1.07
95a	-7.8162	111a	0.4830	3
95a	-7.8162	112a	0.5560	2.33
95a	-7.8162	113a	0.6203	2.66
95a	-7.8162	114a	0.6756	13.51
95a	-7.8162	116a	0.8101	1.36
96a	-7.4384	119a	1.0913	5.99
97a	-7.2102	121a	1.3872	3.18

Warning: Σc²_i < 50 %

154 singlet∆E (eV): 7.88Osc. strength : 4.11E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	111a	0.4830	4.67
95a	-7.8162	112a	0.5560	3.2
95a	-7.8162	113a	0.6203	4.27
95a	-7.8162	114a	0.6756	22.41
95a	-7.8162	116a	0.8101	2.37
95a	-7.8162	120a	1.1829	1.22
96a	-7.4384	120a	1.1829	2.43
97a	-7.2102	122a	1.4379	1.02
98a	-7.1552	117a	0.9286	3.73
98a	-7.1552	122a	1.4379	10.61

155 singlet∆E (eV): 7.89Osc. strength : 6.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	101a	-2.2697	16.53
88a	-10.4676	103a	-1.6270	3.77
90a	-9.9526	104a	-1.5445	1.72
91a	-9.3725	106a	-0.5332	1.89
94a	-8.5366	108a	-0.0511	1.1
95a	-7.8162	111a	0.4830	1.82
95a	-7.8162	112a	0.5560	1.03
95a	-7.8162	113a	0.6203	1.77
95a	-7.8162	114a	0.6756	11.26
95a	-7.8162	116a	0.8101	1.1

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 7.90Osc. strength : 4.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	101a	-2.2697	38.06
87a	-10.6109	101a	-2.2697	2.74
88a	-10.4676	103a	-1.6270	1.83
92a	-9.2932	106a	-0.5332	1.21
93a	-8.7388	108a	-0.0511	1.59
95a	-7.8162	113a	0.6203	1.26
95a	-7.8162	114a	0.6756	4.33
96a	-7.4384	119a	1.0913	13.18
97a	-7.2102	119a	1.0913	1.5
97a	-7.2102	123a	1.5707	1.6

157 singlet∆E (eV): 7.91Osc. strength : 4.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	101a	-2.2697	5.26
87a	-10.6109	103a	-1.6270	1.68
88a	-10.4676	103a	-1.6270	2.58
88a	-10.4676	104a	-1.5445	2.48
89a	-10.4242	103a	-1.6270	2.79
89a	-10.4242	104a	-1.5445	1.78
90a	-9.9526	104a	-1.5445	2.44
91a	-9.3725	106a	-0.5332	5.67
93a	-8.7388	108a	-0.0511	4.04
94a	-8.5366	110a	0.1953	2.21

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 7.91Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	101a	-2.2697	3.29
88a	-10.4676	103a	-1.6270	3.43
88a	-10.4676	104a	-1.5445	1.34
89a	-10.4242	103a	-1.6270	2.99
89a	-10.4242	104a	-1.5445	1.59
90a	-9.9526	104a	-1.5445	1.4
91a	-9.3725	106a	-0.5332	2.96
93a	-8.7388	107a	-0.3266	1.88
93a	-8.7388	108a	-0.0511	12.76
94a	-8.5366	108a	-0.0511	1.96

Warning: Σc²_i < 50 %

159 singlet∆E (eV): 7.93Osc. strength : 7.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	101a	-2.2697	1.03
90a	-9.9526	106a	-0.5332	2.26
91a	-9.3725	106a	-0.5332	4.35
93a	-8.7388	108a	-0.0511	8.66
94a	-8.5366	110a	0.1953	3.48
96a	-7.4384	119a	1.0913	1.73
96a	-7.4384	120a	1.1829	7.79
97a	-7.2102	120a	1.1829	2.05
97a	-7.2102	121a	1.3872	3.18
97a	-7.2102	123a	1.5707	6.37

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 7.93Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-9.9526	106a	-0.5332	1.79
96a	-7.4384	119a	1.0913	3.14
96a	-7.4384	120a	1.1829	4.17
97a	-7.2102	123a	1.5707	2.12
98a	-7.1552	120a	1.1829	1
98a	-7.1552	122a	1.4379	3.49
99a	-7.1292	117a	0.9286	2.71
99a	-7.1292	119a	1.0913	8.69
99a	-7.1292	120a	1.1829	13.35
99a	-7.1292	121a	1.3872	1.85

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 7.94Osc. strength : 6.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.4676	103a	-1.6270	1.14
96a	-7.4384	119a	1.0913	16.94
96a	-7.4384	120a	1.1829	5.25
97a	-7.2102	121a	1.3872	3.54
97a	-7.2102	122a	1.4379	2.7
98a	-7.1552	119a	1.0913	6.41
98a	-7.1552	120a	1.1829	3.48
98a	-7.1552	121a	1.3872	8.42
98a	-7.1552	122a	1.4379	11.85
98a	-7.1552	123a	1.5707	2.79

162 singlet∆E (eV): 7.94Osc. strength : 2.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-10.4676	103a	-1.6270	2.24
90a	-9.9526	104a	-1.5445	3.42
90a	-9.9526	106a	-0.5332	16.74
91a	-9.3725	106a	-0.5332	36.99
91a	-9.3725	107a	-0.3266	1.66
92a	-9.2932	106a	-0.5332	11.64
97a	-7.2102	123a	1.5707	2.83
100a	-7.0207	123a	1.5707	5.15
100a	-7.0207	125a	1.6905	1.03

163 singlet∆E (eV): 7.96Osc. strength : 6.47E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.4242	103a	-1.6270	1.05
91a	-9.3725	106a	-0.5332	1.18
93a	-8.7388	108a	-0.0511	17.23
94a	-8.5366	108a	-0.0511	2.28
94a	-8.5366	110a	0.1953	3.65
96a	-7.4384	115a	0.7917	1.46
96a	-7.4384	117a	0.9286	2.94
96a	-7.4384	119a	1.0913	1.81
96a	-7.4384	120a	1.1829	10.6
97a	-7.2102	119a	1.0913	1.08

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 7.97Osc. strength : 9.77E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	101a	-2.2697	1.46
86a	-11.0071	102a	-1.9921	2.32
87a	-10.6109	104a	-1.5445	1.2
88a	-10.4676	103a	-1.6270	9.68
89a	-10.4242	103a	-1.6270	1.25
89a	-10.4242	104a	-1.5445	1.54
90a	-9.9526	104a	-1.5445	1.44
91a	-9.3725	106a	-0.5332	1.16
93a	-8.7388	108a	-0.0511	1.1
96a	-7.4384	120a	1.1829	1.15

Warning: Σc²_i < 50 %

165 singlet∆E (eV): 7.99Osc. strength : 2.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	106a	-0.5332	6.22
92a	-9.2932	106a	-0.5332	24.93
92a	-9.2932	107a	-0.3266	10.59
92a	-9.2932	109a	0.1723	1.18
96a	-7.4384	121a	1.3872	2.87
97a	-7.2102	121a	1.3872	1.29
98a	-7.1552	122a	1.4379	1.37
99a	-7.1292	121a	1.3872	8.98
99a	-7.1292	122a	1.4379	1.34
99a	-7.1292	124a	1.6334	11.18

166 singlet∆E (eV): 8.00Osc. strength : 5.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	102a	-1.9921	3.33
88a	-10.4676	103a	-1.6270	1.79
89a	-10.4242	103a	-1.6270	4.43
89a	-10.4242	104a	-1.5445	1.93
91a	-9.3725	106a	-0.5332	4.74
92a	-9.2932	106a	-0.5332	13.97
92a	-9.2932	107a	-0.3266	9.33
92a	-9.2932	109a	0.1723	1.16
93a	-8.7388	108a	-0.0511	1.27
94a	-8.5366	109a	0.1723	1.24

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 8.00Osc. strength : 1.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	107a	-0.3266	1.73
93a	-8.7388	108a	-0.0511	12.69
93a	-8.7388	110a	0.1953	6.61
93a	-8.7388	111a	0.4830	1.24
94a	-8.5366	109a	0.1723	31.23
94a	-8.5366	110a	0.1953	24.94
96a	-7.4384	120a	1.1829	1.77
99a	-7.1292	121a	1.3872	1.01
99a	-7.1292	124a	1.6334	1.73
100a	-7.0207	124a	1.6334	1.01

168 singlet∆E (eV): 8.03Osc. strength : 2.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	101a	-2.2697	3.01
89a	-10.4242	103a	-1.6270	13.15
89a	-10.4242	104a	-1.5445	2.61
91a	-9.3725	106a	-0.5332	1.36
92a	-9.2932	107a	-0.3266	2.43
94a	-8.5366	109a	0.1723	1
96a	-7.4384	120a	1.1829	2.55
96a	-7.4384	121a	1.3872	8.29
97a	-7.2102	122a	1.4379	2.83
97a	-7.2102	123a	1.5707	2.44

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 8.03Osc. strength : 4.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	102a	-1.9921	8.65
88a	-10.4676	103a	-1.6270	5.35
89a	-10.4242	103a	-1.6270	4.99
91a	-9.3725	106a	-0.5332	1.29
92a	-9.2932	106a	-0.5332	3.25
93a	-8.7388	108a	-0.0511	3.12
94a	-8.5366	109a	0.1723	4.9
96a	-7.4384	120a	1.1829	4.69
97a	-7.2102	122a	1.4379	17.97
98a	-7.1552	123a	1.5707	2.16

170 singlet∆E (eV): 8.05Osc. strength : 6.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	102a	-1.9921	3.1
89a	-10.4242	103a	-1.6270	1.42
93a	-8.7388	108a	-0.0511	6.05
94a	-8.5366	109a	0.1723	9.31
96a	-7.4384	120a	1.1829	9.09
96a	-7.4384	121a	1.3872	1.36
97a	-7.2102	123a	1.5707	2.26
97a	-7.2102	124a	1.6334	18.79
97a	-7.2102	126a	1.7626	1.77
98a	-7.1552	121a	1.3872	2.42

171 singlet∆E (eV): 8.06Osc. strength : 1.05E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-7.8162	115a	0.7917	1.78
95a	-7.8162	117a	0.9286	1.58
95a	-7.8162	118a	0.9624	1.47
95a	-7.8162	119a	1.0913	1.14
96a	-7.4384	120a	1.1829	2.08
96a	-7.4384	121a	1.3872	1.07
97a	-7.2102	121a	1.3872	4.67
98a	-7.1552	117a	0.9286	1.53
98a	-7.1552	118a	0.9624	1.22
98a	-7.1552	121a	1.3872	15.4

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 8.07Osc. strength : 2.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-8.7388	108a	-0.0511	4.37
93a	-8.7388	109a	0.1723	3.06
93a	-8.7388	110a	0.1953	1.2
94a	-8.5366	109a	0.1723	17.05
94a	-8.5366	110a	0.1953	11.59
94a	-8.5366	111a	0.4830	1.37
95a	-7.8162	114a	0.6756	5.87
95a	-7.8162	115a	0.7917	7.9
95a	-7.8162	117a	0.9286	4.95
95a	-7.8162	118a	0.9624	5.99

173 singlet∆E (eV): 8.07Osc. strength : 8.92E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	102a	-1.9921	2.06
93a	-8.7388	108a	-0.0511	4.75
94a	-8.5366	109a	0.1723	9.32
94a	-8.5366	110a	0.1953	9.53
95a	-7.8162	113a	0.6203	1.16
95a	-7.8162	114a	0.6756	4.18
95a	-7.8162	115a	0.7917	9.91
95a	-7.8162	117a	0.9286	4.72
95a	-7.8162	118a	0.9624	7.04
95a	-7.8162	119a	1.0913	4.74

174 singlet∆E (eV): 8.07Osc. strength : 2.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-7.4384	121a	1.3872	3.25
97a	-7.2102	121a	1.3872	3.44
97a	-7.2102	123a	1.5707	3.88
97a	-7.2102	125a	1.6905	1.8
98a	-7.1552	121a	1.3872	7.07
98a	-7.1552	122a	1.4379	11.07
98a	-7.1552	123a	1.5707	1.27
98a	-7.1552	124a	1.6334	26.45
98a	-7.1552	125a	1.6905	1.62
98a	-7.1552	127a	1.7819	1.24

175 singlet∆E (eV): 8.08Osc. strength : 3.07E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	102a	-1.9921	2.52
87a	-10.6109	103a	-1.6270	1.21
89a	-10.4242	103a	-1.6270	13.92
92a	-9.2932	106a	-0.5332	1.52
95a	-7.8162	114a	0.6756	1.46
95a	-7.8162	115a	0.7917	2.9
95a	-7.8162	119a	1.0913	1.07
96a	-7.4384	120a	1.1829	2.94
96a	-7.4384	122a	1.4379	1.02
96a	-7.4384	124a	1.6334	1.18

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 8.10Osc. strength : 1.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	102a	-1.9921	6.74
89a	-10.4242	103a	-1.6270	11.22
89a	-10.4242	104a	-1.5445	1.11
97a	-7.2102	119a	1.0913	1.14
97a	-7.2102	123a	1.5707	6.55
97a	-7.2102	124a	1.6334	2.62
98a	-7.1552	119a	1.0913	1.16
98a	-7.1552	120a	1.1829	1.63
98a	-7.1552	123a	1.5707	5.37
98a	-7.1552	124a	1.6334	9.78

Warning: Σc²_i < 50 %

177 singlet∆E (eV): 8.10Osc. strength : 9.99E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.6720	101a	-2.2697	1.04
85a	-11.4770	101a	-2.2697	1
87a	-10.6109	103a	-1.6270	2.85
88a	-10.4676	104a	-1.5445	1.08
89a	-10.4242	103a	-1.6270	3.5
93a	-8.7388	108a	-0.0511	1.55
95a	-7.8162	111a	0.4830	1.04
95a	-7.8162	114a	0.6756	1.27
95a	-7.8162	115a	0.7917	2.97
95a	-7.8162	116a	0.8101	1.77

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 8.13Osc. strength : 5.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	102a	-1.9921	12.88
88a	-10.4676	103a	-1.6270	1.46
91a	-9.3725	106a	-0.5332	4.74
92a	-9.2932	106a	-0.5332	13.5
92a	-9.2932	107a	-0.3266	42.22
92a	-9.2932	109a	0.1723	2.01
93a	-8.7388	109a	0.1723	2.11
93a	-8.7388	110a	0.1953	1.24
95a	-7.8162	115a	0.7917	2.24
95a	-7.8162	117a	0.9286	1.88

179 singlet∆E (eV): 8.13Osc. strength : 2.22E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	103a	-1.6270	1.02
89a	-10.4242	103a	-1.6270	6.73
89a	-10.4242	104a	-1.5445	1.93
92a	-9.2932	106a	-0.5332	2.19
92a	-9.2932	107a	-0.3266	5.48
93a	-8.7388	109a	0.1723	5.58
93a	-8.7388	110a	0.1953	10.9
94a	-8.5366	110a	0.1953	4.03
94a	-8.5366	111a	0.4830	2.58
95a	-7.8162	111a	0.4830	1.84

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 8.13Osc. strength : 5.41E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	102a	-1.9921	3.61
88a	-10.4676	103a	-1.6270	1.38
89a	-10.4242	103a	-1.6270	2.5
89a	-10.4242	104a	-1.5445	5.2
92a	-9.2932	107a	-0.3266	2.49
95a	-7.8162	114a	0.6756	1.36
95a	-7.8162	115a	0.7917	3.17
95a	-7.8162	117a	0.9286	1.55
96a	-7.4384	120a	1.1829	1.27
96a	-7.4384	121a	1.3872	3.61

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 8.14Osc. strength : 2.20E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	102a	-1.9921	2.01
93a	-8.7388	109a	0.1723	4.81
93a	-8.7388	110a	0.1953	12.2
94a	-8.5366	110a	0.1953	2.49
94a	-8.5366	111a	0.4830	2.28
95a	-7.8162	111a	0.4830	1.2
95a	-7.8162	115a	0.7917	1.2
95a	-7.8162	116a	0.8101	4.27
95a	-7.8162	117a	0.9286	18.97
95a	-7.8162	118a	0.9624	1.29

182 singlet∆E (eV): 8.15Osc. strength : 2.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.4242	103a	-1.6270	3.01
93a	-8.7388	109a	0.1723	6.56
93a	-8.7388	110a	0.1953	9.52
94a	-8.5366	110a	0.1953	4.06
94a	-8.5366	111a	0.4830	2.48
95a	-7.8162	118a	0.9624	2.36
96a	-7.4384	121a	1.3872	1.55
97a	-7.2102	122a	1.4379	1.36
97a	-7.2102	124a	1.6334	1.01
97a	-7.2102	127a	1.7819	1.14

Warning: Σc²_i < 50 %

183 singlet∆E (eV): 8.15Osc. strength : 2.65E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	102a	-1.9921	13.16
87a	-10.6109	103a	-1.6270	1.91
88a	-10.4676	103a	-1.6270	6.2
89a	-10.4242	103a	-1.6270	4.58
89a	-10.4242	104a	-1.5445	1.24
92a	-9.2932	106a	-0.5332	1.15
92a	-9.2932	107a	-0.3266	2.35
93a	-8.7388	110a	0.1953	2.22
95a	-7.8162	117a	0.9286	1.46
96a	-7.4384	121a	1.3872	3.14

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 8.16Osc. strength : 7.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	102a	-1.9921	2.55
87a	-10.6109	103a	-1.6270	1.07
89a	-10.4242	103a	-1.6270	1.24
89a	-10.4242	104a	-1.5445	6.48
92a	-9.2932	107a	-0.3266	2.53
95a	-7.8162	115a	0.7917	6.31
95a	-7.8162	116a	0.8101	2.78
96a	-7.4384	119a	1.0913	1.62
96a	-7.4384	121a	1.3872	1.03
96a	-7.4384	122a	1.4379	4.53

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 8.17Osc. strength : 3.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-10.4242	103a	-1.6270	1.45
91a	-9.3725	107a	-0.3266	3.53
95a	-7.8162	115a	0.7917	4.34
95a	-7.8162	116a	0.8101	2.36
95a	-7.8162	118a	0.9624	1.85
96a	-7.4384	121a	1.3872	19.7
96a	-7.4384	122a	1.4379	2.07
96a	-7.4384	124a	1.6334	1.39
97a	-7.2102	121a	1.3872	2.15
97a	-7.2102	123a	1.5707	2.18

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 8.18Osc. strength : 1.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-9.3725	107a	-0.3266	4.89
93a	-8.7388	109a	0.1723	1.96
95a	-7.8162	113a	0.6203	1.81
95a	-7.8162	115a	0.7917	19.1
95a	-7.8162	116a	0.8101	30.21
95a	-7.8162	117a	0.9286	4.02
95a	-7.8162	118a	0.9624	2.92
95a	-7.8162	119a	1.0913	1.13
96a	-7.4384	121a	1.3872	4.27
96a	-7.4384	124a	1.6334	1.54

187 singlet∆E (eV): 8.18Osc. strength : 2.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	103a	-1.6270	3.12
88a	-10.4676	103a	-1.6270	1.01
89a	-10.4242	104a	-1.5445	6.39
91a	-9.3725	107a	-0.3266	4.11
92a	-9.2932	107a	-0.3266	1.34
93a	-8.7388	110a	0.1953	3.1
95a	-7.8162	116a	0.8101	9.01
95a	-7.8162	117a	0.9286	16.17
95a	-7.8162	118a	0.9624	13.97
96a	-7.4384	121a	1.3872	2.58

188 singlet∆E (eV): 8.19Osc. strength : 1.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.6720	101a	-2.2697	1.79
85a	-11.4770	101a	-2.2697	1.89
86a	-11.0071	102a	-1.9921	3.41
87a	-10.6109	103a	-1.6270	3.39
89a	-10.4242	104a	-1.5445	2.31
91a	-9.3725	107a	-0.3266	1.58
93a	-8.7388	110a	0.1953	1.22
95a	-7.8162	115a	0.7917	5.05
95a	-7.8162	117a	0.9286	3.2
95a	-7.8162	118a	0.9624	33.51

189 singlet∆E (eV): 8.20Osc. strength : 1.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-10.6109	103a	-1.6270	1.01
88a	-10.4676	104a	-1.5445	2.4
91a	-9.3725	107a	-0.3266	43.94
91a	-9.3725	109a	0.1723	1.06
92a	-9.2932	106a	-0.5332	1.6
93a	-8.7388	109a	0.1723	3.56
95a	-7.8162	115a	0.7917	1.47
95a	-7.8162	116a	0.8101	1.47
95a	-7.8162	118a	0.9624	1.12
95a	-7.8162	120a	1.1829	1.34

190 singlet∆E (eV): 8.21Osc. strength : 3.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-11.4770	101a	-2.2697	2.34
87a	-10.6109	103a	-1.6270	6.42
88a	-10.4676	103a	-1.6270	12.66
88a	-10.4676	104a	-1.5445	15.92
89a	-10.4242	103a	-1.6270	1.45
89a	-10.4242	104a	-1.5445	3.19
91a	-9.3725	107a	-0.3266	11.48
92a	-9.2932	107a	-0.3266	1.3
95a	-7.8162	118a	0.9624	1.03
97a	-7.2102	121a	1.3872	1.67

191 singlet∆E (eV): 8.21Osc. strength : 4.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-11.0071	102a	-1.9921	1.86
87a	-10.6109	103a	-1.6270	3.57
89a	-10.4242	104a	-1.5445	1.71
91a	-9.3725	107a	-0.3266	9.18
93a	-8.7388	109a	0.1723	15.8
93a	-8.7388	110a	0.1953	10.26
93a	-8.7388	112a	0.5560	2.38
94a	-8.5366	109a	0.1723	1.56
94a	-8.5366	111a	0.4830	1.87
94a	-8.5366	112a	0.5560	3.45

192 singlet∆E (eV): 8.22Osc. strength : 2.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.6217	101a	-2.2697	1.31
87a	-10.6109	103a	-1.6270	3.75
88a	-10.4676	104a	-1.5445	12.65
89a	-10.4242	104a	-1.5445	5.31
93a	-8.7388	109a	0.1723	1.33
95a	-7.8162	120a	1.1829	1.24
96a	-7.4384	120a	1.1829	1.07
96a	-7.4384	127a	1.7819	1.37
97a	-7.2102	123a	1.5707	4.21
97a	-7.2102	125a	1.6905	12.15

Warning: Σc²_i < 50 %

193 singlet∆E (eV): 8.22Osc. strength : 6.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.6720	101a	-2.2697	2.56
85a	-11.4770	101a	-2.2697	1.89
86a	-11.0071	102a	-1.9921	5.7
86a	-11.0071	103a	-1.6270	1.23
87a	-10.6109	103a	-1.6270	24.77
87a	-10.6109	104a	-1.5445	2.31
88a	-10.4676	104a	-1.5445	9.74
89a	-10.4242	103a	-1.6270	1.71
89a	-10.4242	104a	-1.5445	15.16
92a	-9.2932	107a	-0.3266	1.21

194 singlet∆E (eV): 8.23Osc. strength : 2.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.6720	101a	-2.2697	1.21
85a	-11.4770	101a	-2.2697	2.7
86a	-11.0071	102a	-1.9921	1.04
87a	-10.6109	103a	-1.6270	16.86
88a	-10.4676	103a	-1.6270	3.64
89a	-10.4242	104a	-1.5445	2.5
93a	-8.7388	109a	0.1723	6.77
93a	-8.7388	110a	0.1953	7.44
94a	-8.5366	111a	0.4830	1.05
96a	-7.4384	121a	1.3872	1.82

Warning: Σc²_i < 50 %

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

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.6720	101a	-2.2697	11.22
83a	-11.6720	102a	-1.9921	1.54
84a	-11.6217	101a	-2.2697	1.6
84a	-11.6217	102a	-1.9921	4.84
84a	-11.6217	104a	-1.5445	1.43
85a	-11.4770	101a	-2.2697	24.69
86a	-11.0071	102a	-1.9921	1.49
87a	-10.6109	103a	-1.6270	3.41
87a	-10.6109	104a	-1.5445	1.01
89a	-10.4242	104a	-1.5445	1.95

196 singlet∆E (eV): 8.25Osc. strength : 4.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.6720	101a	-2.2697	3.87
83a	-11.6720	102a	-1.9921	1.34
84a	-11.6217	101a	-2.2697	2.66
85a	-11.4770	101a	-2.2697	4.29
85a	-11.4770	102a	-1.9921	1.03
93a	-8.7388	109a	0.1723	2.87
93a	-8.7388	110a	0.1953	1.19
95a	-7.8162	115a	0.7917	2.09
95a	-7.8162	116a	0.8101	2.71
95a	-7.8162	118a	0.9624	1.79

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 8.26Osc. strength : 2.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.6217	101a	-2.2697	1.74
88a	-10.4676	104a	-1.5445	13.28
89a	-10.4242	104a	-1.5445	3.65
96a	-7.4384	123a	1.5707	3.54
96a	-7.4384	125a	1.6905	4.36
97a	-7.2102	125a	1.6905	13.4
97a	-7.2102	126a	1.7626	2.45
97a	-7.2102	127a	1.7819	11.82
98a	-7.1552	123a	1.5707	1.77
98a	-7.1552	125a	1.6905	4.57

198 singlet∆E (eV): 8.27Osc. strength : 1.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.6217	101a	-2.2697	1.09
88a	-10.4676	104a	-1.5445	1.29
93a	-8.7388	110a	0.1953	1.04
95a	-7.8162	115a	0.7917	5.12
95a	-7.8162	116a	0.8101	7.19
95a	-7.8162	117a	0.9286	2.16
95a	-7.8162	118a	0.9624	2.87
95a	-7.8162	119a	1.0913	18.6
95a	-7.8162	120a	1.1829	3.34
96a	-7.4384	123a	1.5707	1.58

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 8.27Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-11.6217	101a	-2.2697	3.66
84a	-11.6217	102a	-1.9921	2.02
85a	-11.4770	101a	-2.2697	3.8
87a	-10.6109	104a	-1.5445	3.88
89a	-10.4242	104a	-1.5445	3.64
95a	-7.8162	116a	0.8101	1.89
95a	-7.8162	119a	1.0913	5.79
96a	-7.4384	121a	1.3872	2.52
96a	-7.4384	122a	1.4379	33.79
96a	-7.4384	123a	1.5707	1.07

200 singlet∆E (eV): 8.28Osc. strength : 9.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-11.6720	101a	-2.2697	3.71
83a	-11.6720	102a	-1.9921	2.52
84a	-11.6217	101a	-2.2697	18.34
84a	-11.6217	102a	-1.9921	2.06
84a	-11.6217	104a	-1.5445	1.64
85a	-11.4770	102a	-1.9921	4.25
87a	-10.6109	103a	-1.6270	1.2
87a	-10.6109	104a	-1.5445	2.56
88a	-10.4676	104a	-1.5445	1.66
89a	-10.4242	104a	-1.5445	1.51

Warning: Σc²_i < 50 %

Final results


Total Energy	-1954.22253392	Eh
Final Single Point Energy	-1954.14359565
CPCM Dielectric	-0.39241213	Eh
Nuclear Repulsion	2726.12666933	Eh

Report data

This HTML file

Title:	/Principal_dataset/3c 3c-f-cation_water__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328851
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H15FN6O2S2
Calculation type:	Single point
Method:	TDDFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

TDHF / TDDFT

Dominant contributions

SINGLET

Final results