/Principal_dataset/3f 3f-f-anion_water_

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3f 3f-f-anion_water__TDDFT
S	4.099908	-2.724215	-3.487494
S	-5.557191	1.130725	-1.398911
H	1.641042	0.925423	4.867182
N	0.206519	-3.860483	-0.654835
N	-0.874899	1.785143	0.061075
O	1.342201	0.717563	-1.324603
O	-2.472685	-2.638478	-0.706024
C	-0.287617	-1.166494	0.257515
C	2.107506	0.358674	2.847334
C	1.602629	-0.169271	1.663747
C	1.270384	0.508721	3.937071
C	0.275363	-0.546485	1.525485
C	-0.056813	0.107032	3.849142
C	-0.545303	-0.429104	2.663274
C	-1.547268	-0.506989	-0.278202
C	-2.609213	-1.360991	-0.683477
C	-1.821202	0.852945	-0.308441
N	-3.808833	-0.840830	-1.046760
N	-3.019512	1.356852	-0.657743
C	-3.981745	0.485686	-0.996773
N	1.955860	-3.211025	-2.001357
C	2.735885	-2.241193	-2.509829
C	0.978808	-2.831543	-1.162902
N	2.523947	-0.935155	-2.315951
C	0.750426	-1.510173	-0.789831
C	1.530679	-0.540483	-1.475478
H	0.332156	-4.713253	-1.180547
H	-0.774211	-3.600867	-0.542928
H	0.062385	1.498332	-0.230058
H	-1.123635	2.711786	-0.254614
H	-0.670073	-2.126591	0.611973
H	3.150288	0.649089	2.908545
H	2.265960	-0.288961	0.817402
H	-0.700529	0.202893	4.713315
O	-1.818810	-0.886942	2.542994
C	-2.669485	-0.793995	3.667945
H	-3.624978	-1.215109	3.358641
H	-2.816436	0.246749	3.972033
H	-2.279209	-1.367640	4.514174

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

MOLECULAR INFO


Multiplicity	1
Charge	-4

Bond distances

Atom1	Atom2	Distance
S1	C22	1.746338
S2	C20	1.749234
H3	C11	1.084497
N4	H27	1.009641
N4	C23	1.383214
N4	H28	1.020664
N5	H30	1.010048
N5	C17	1.378776
N5	H29	1.022507
O6	C26	1.281002
O7	C16	1.284960
C8	C25	1.514128
C8	C12	1.519574
C8	C15	1.519428
C8	H31	1.092565
C9	H32	1.084196
C9	C11	1.382322
C9	C10	1.390865
C10	H33	1.081958
C10	C12	1.386738
C11	C13	1.389438
C12	C14	1.407777
C13	H34	1.081829
C13	C14	1.390089
C14	O35	1.358640
C15	C17	1.387579
C15	C16	1.421722
C16	N18	1.357067
C17	N19	1.346061
N18	C20	1.338672
N19	C20	1.341553
N21	C22	1.344454
N21	C23	1.342253
C22	N24	1.337252
C23	C25	1.391890
N24	C26	1.359685
C25	C26	1.420987
O35	C36	1.413436
C36	H39	1.094298
C36	H37	1.089024
C36	H38	1.094172

Solvation input


CPCM Dielectric	-0.93750285Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	1.5200
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1966.70360167	Eh
Nuclear Repulsion	2776.92077015	Eh
Electronic Energy	-4743.62437182	Eh
One Electron Energy	-8320.11685759	Eh
Two Electron Energy	3576.49248577	Eh
Potential Energy	-3925.80328651	Eh
Kinetic Energy	1959.09968484	Eh
Virial Ratio	2.00388133

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	0.45578	0.83464	1.29042
y	1.79790	-0.99899	0.79891
z	24.20456	-12.11768	12.08688
μ [Debye]			30.96365

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-72.276050	0.00	0	0.0000
1	singlet	-72.131026	3.95	31829	314.181	1.54E-02	-3.06E-01	1.52E-01	-2.05E-01	3.99E-01
2	singlet	-72.129279	3.99	32212	310.443	9.27E-02	-9.35E-01	2.38E-01	1.23E-01	9.73E-01
3	singlet	-72.124755	4.12	33205	301.160	9.07E-02	-1.97E-01	9.16E-03	-9.27E-01	9.48E-01
4	singlet	-72.121801	4.20	33854	295.393	3.58E-02	2.01E-01	5.47E-01	9.44E-02	5.90E-01
5	singlet	-72.120396	4.24	34162	292.725	3.38E-02	1.18E-01	5.41E-01	-1.37E-01	5.71E-01
6	singlet	-72.120111	4.24	34225	292.190	1.27E-03	-2.76E-02	-1.07E-01	-1.84E-03	1.10E-01
7	singlet	-72.119106	4.27	34445	290.319	4.90E-03	-5.81E-02	-1.99E-01	6.18E-02	2.16E-01
8	singlet	-72.118061	4.30	34674	288.400	2.77E-01	1.48	-6.11E-01	-2.62E-01	1.62
9	singlet	-72.117299	4.32	34842	287.015	7.59E-02	7.09E-01	-7.49E-02	4.56E-01	8.47E-01
10	singlet	-72.114888	4.39	35371	282.721	3.74E-01	1.53	-9.22E-01	-5.42E-01	1.86
11	singlet	-72.113271	4.43	35726	279.914	4.12E-02	-4.95E-01	1.47E-01	3.35E-01	6.16E-01
12	singlet	-72.110954	4.49	36234	275.984	7.58E-03	3.02E-02	6.20E-02	-2.53E-01	2.62E-01
13	singlet	-72.110192	4.51	36401	274.717	3.34E-03	-9.91E-02	8.66E-02	-1.13E-01	1.73E-01
14	singlet	-72.109549	4.53	36543	273.656	2.57E-02	2.27E-01	-2.11E-01	-3.68E-01	4.81E-01
15	singlet	-72.108579	4.56	36755	272.071	4.73E-02	-7.67E-02	-1.33E-01	-6.32E-01	6.50E-01
16	singlet	-72.106733	4.61	37161	269.105	5.52E-03	-1.49E-01	-1.28E-01	-1.00E-01	2.21E-01
17	singlet	-72.105234	4.65	37490	266.742	4.94E-02	-1.22E-01	1.13E-01	-6.37E-01	6.58E-01
18	singlet	-72.104608	4.67	37627	265.769	4.83E-02	2.28E-02	2.00E-02	-6.49E-01	6.50E-01
19	singlet	-72.103723	4.69	37821	264.404	2.47E-02	-1.23E-01	1.66E-01	-4.14E-01	4.63E-01
20	singlet	-72.103444	4.70	37882	263.977	1.19E-02	-1.32E-02	-3.00E-01	-1.17E-01	3.22E-01
21	singlet	-72.102723	4.72	38041	262.879	5.67E-03	1.49E-01	-1.41E-01	8.06E-02	2.21E-01
22	singlet	-72.102393	4.73	38113	262.379	4.16E-02	3.25E-01	4.59E-01	-2.07E-01	5.99E-01
23	singlet	-72.101093	4.76	38399	260.429	5.72E-02	5.68E-01	4.09E-01	-1.25E-02	7.00E-01
24	singlet	-72.099939	4.79	38652	258.722	2.09E-03	4.28E-02	5.60E-02	1.13E-01	1.33E-01
25	singlet	-72.098995	4.82	38859	257.343	5.30E-04	5.76E-03	6.29E-02	-2.22E-02	6.70E-02
26	singlet	-72.098266	4.84	39019	256.288	1.20E-02	8.67E-02	-2.11E-01	-2.23E-01	3.19E-01
27	singlet	-72.097538	4.86	39179	255.243	1.28E-02	-2.47E-01	1.47E-01	1.57E-01	3.28E-01
28	singlet	-72.097480	4.86	39191	255.160	2.55E-02	-3.70E-01	1.37E-01	2.42E-01	4.63E-01
29	singlet	-72.097311	4.86	39229	254.919	6.24E-03	-1.93E-01	3.59E-02	1.16E-01	2.28E-01
30	singlet	-72.096048	4.90	39506	253.130	2.98E-03	-1.41E-01	6.82E-02	1.30E-02	1.57E-01
31	singlet	-72.095903	4.90	39538	252.926	1.43E-02	-9.36E-02	-4.39E-02	3.29E-01	3.45E-01
32	singlet	-72.095294	4.92	39671	252.074	1.02E-03	8.15E-02	4.35E-02	-2.39E-03	9.24E-02
33	singlet	-72.095071	4.92	39720	251.764	4.56E-03	-4.45E-02	-1.66E-01	-9.06E-02	1.94E-01
34	singlet	-72.094869	4.93	39765	251.483	2.12E-03	-1.16E-01	-5.76E-02	2.76E-02	1.32E-01
35	singlet	-72.093768	4.96	40006	249.963	1.19E-02	-1.48E-01	2.99E-02	-2.74E-01	3.13E-01
36	singlet	-72.093282	4.97	40113	249.300	4.96E-03	5.28E-02	1.41E-01	1.33E-01	2.01E-01
37	singlet	-72.092297	5.00	40329	247.963	2.50E-03	-9.34E-02	-1.07E-01	-1.61E-02	1.43E-01
38	singlet	-72.091586	5.02	40485	247.008	2.28E-02	-3.11E-01	2.94E-01	4.08E-02	4.30E-01
39	singlet	-72.091064	5.03	40600	246.311	4.40E-02	-2.63E-01	-2.22E-02	-5.36E-01	5.97E-01
40	singlet	-72.090984	5.04	40617	246.204	1.61E-02	-3.30E-01	1.40E-01	4.71E-02	3.61E-01
41	singlet	-72.090809	5.04	40656	245.971	2.29E-02	4.08E-01	-3.60E-02	1.32E-01	4.31E-01
42	singlet	-72.089414	5.08	40962	244.132	2.60E-02	4.20E-01	-1.56E-01	-9.14E-02	4.57E-01
43	singlet	-72.088401	5.11	41184	242.814	1.25E-03	4.41E-02	-7.33E-02	5.18E-02	1.00E-01
44	singlet	-72.088137	5.11	41242	242.473	1.23E-02	2.44E-01	-5.28E-02	1.88E-01	3.13E-01
45	singlet	-72.086986	5.14	41495	240.997	8.95E-02	-3.63E-01	2.87E-01	7.03E-01	8.42E-01
46	singlet	-72.086591	5.16	41581	240.495	6.30E-02	-6.18E-01	1.46E-01	-3.08E-01	7.06E-01
47	singlet	-72.086211	5.17	41665	240.014	8.55E-03	-2.88E-02	-2.22E-01	-1.31E-01	2.60E-01
48	singlet	-72.085447	5.19	41832	239.052	1.86E-02	3.42E-01	-1.68E-01	2.63E-02	3.82E-01
49	singlet	-72.084806	5.20	41973	238.250	6.35E-03	-2.07E-01	-8.03E-02	-1.96E-02	2.23E-01
50	singlet	-72.084108	5.22	42126	237.384	3.27E-03	7.42E-03	-3.87E-02	-1.54E-01	1.59E-01
51	singlet	-72.083546	5.24	42250	236.691	6.07E-03	5.72E-02	1.88E-01	9.16E-02	2.17E-01
52	singlet	-72.082984	5.25	42373	236.002	2.71E-04	3.39E-02	-3.09E-02	2.01E-03	4.59E-02
53	singlet	-72.082846	5.26	42403	235.833	5.53E-04	-3.39E-02	1.38E-02	-5.43E-02	6.55E-02
54	singlet	-72.082703	5.26	42435	235.659	3.97E-04	-4.52E-02	7.02E-03	-3.13E-02	5.54E-02
55	singlet	-72.081778	5.29	42638	234.537	2.74E-02	-1.81E-01	5.68E-02	-4.19E-01	4.60E-01
56	singlet	-72.081099	5.30	42787	233.720	1.86E-03	8.90E-02	-6.85E-02	4.17E-02	1.19E-01
57	singlet	-72.080473	5.32	42924	232.971	4.82E-04	2.29E-02	-5.56E-02	8.43E-03	6.08E-02
58	singlet	-72.080290	5.33	42964	232.755	1.36E-03	9.34E-02	-4.08E-02	9.03E-03	1.02E-01
59	singlet	-72.079729	5.34	43087	232.089	1.12E-02	2.34E-01	6.04E-03	-1.76E-01	2.92E-01
60	singlet	-72.079437	5.35	43151	231.744	1.73E-02	-1.27E-01	2.17E-01	2.61E-01	3.63E-01
61	singlet	-72.078302	5.38	43400	230.415	5.01E-03	1.04E-01	3.69E-04	-1.64E-01	1.95E-01
62	singlet	-72.078214	5.38	43420	230.311	2.70E-03	7.53E-02	1.21E-01	-7.00E-03	1.43E-01
63	singlet	-72.077874	5.39	43495	229.916	9.14E-04	-4.19E-03	7.95E-02	2.40E-02	8.31E-02
64	singlet	-72.077531	5.40	43570	229.519	6.67E-03	-1.75E-01	-1.36E-01	3.43E-02	2.24E-01
65	singlet	-72.076976	5.42	43692	228.879	9.74E-03	-1.65E-01	-4.04E-02	-2.10E-01	2.70E-01
66	singlet	-72.076842	5.42	43721	228.725	2.93E-03	4.21E-03	-1.26E-01	7.85E-02	1.48E-01
67	singlet	-72.076381	5.43	43822	228.198	1.50E-02	-8.91E-02	2.51E-01	-2.03E-01	3.35E-01
68	singlet	-72.075943	5.45	43918	227.698	4.83E-03	-5.09E-02	-1.69E-01	7.10E-02	1.90E-01
69	singlet	-72.075677	5.45	43977	227.395	3.24E-03	-1.27E-02	-1.20E-01	9.81E-02	1.55E-01
70	singlet	-72.075615	5.45	43990	227.325	1.36E-03	-3.83E-02	8.56E-02	3.79E-02	1.01E-01
71	singlet	-72.075313	5.46	44057	226.983	1.15E-02	-2.80E-01	7.47E-02	3.87E-02	2.93E-01
72	singlet	-72.075058	5.47	44113	226.695	1.85E-03	1.15E-01	2.22E-02	9.06E-03	1.17E-01
73	singlet	-72.074442	5.49	44248	226.003	1.80E-02	-2.74E-01	8.97E-02	-2.24E-01	3.65E-01
74	singlet	-72.073474	5.51	44460	224.923	1.52E-02	-1.26E-01	8.44E-02	2.99E-01	3.35E-01
75	singlet	-72.073333	5.52	44491	224.767	1.21E-02	8.94E-02	1.30E-01	-2.55E-01	2.99E-01
76	singlet	-72.072963	5.53	44572	224.357	5.48E-03	5.39E-02	1.67E-01	-9.67E-02	2.01E-01
77	singlet	-72.072457	5.54	44683	223.799	7.98E-03	2.33E-01	4.52E-02	-4.70E-02	2.42E-01
78	singlet	-72.072179	5.55	44744	223.494	1.26E-02	2.92E-01	-7.87E-03	8.67E-02	3.04E-01
79	singlet	-72.071934	5.55	44798	223.226	1.61E-02	-1.70E-01	7.91E-02	2.89E-01	3.44E-01
80	singlet	-72.071655	5.56	44859	222.921	5.70E-03	4.14E-02	-9.82E-02	1.74E-01	2.04E-01
81	singlet	-72.071408	5.57	44914	222.652	1.09E-02	-1.24E-01	1.03E-01	2.33E-01	2.83E-01
82	singlet	-72.071035	5.58	44996	222.246	9.81E-03	7.16E-02	-2.46E-01	7.56E-02	2.67E-01
83	singlet	-72.070863	5.58	45033	222.061	4.52E-02	-2.77E-02	1.00E-03	-5.74E-01	5.75E-01
84	singlet	-72.070118	5.60	45197	221.258	2.09E-03	-1.65E-02	-3.79E-02	-1.16E-01	1.23E-01
85	singlet	-72.069740	5.61	45280	220.852	1.46E-02	-4.93E-02	-2.78E-01	-1.63E-01	3.26E-01
86	singlet	-72.069390	5.62	45356	220.478	3.68E-03	3.90E-02	1.52E-01	4.25E-02	1.63E-01
87	singlet	-72.069087	5.63	45423	220.155	2.69E-03	1.32E-01	3.98E-02	1.95E-02	1.39E-01
88	singlet	-72.068893	5.64	45466	219.949	9.39E-03	8.32E-02	2.27E-01	9.77E-02	2.60E-01
89	singlet	-72.068475	5.65	45557	219.506	7.18E-03	1.88E-01	1.27E-01	-3.29E-04	2.27E-01
90	singlet	-72.067746	5.67	45717	218.738	4.82E-02	-4.34E-01	-1.53E-01	3.67E-01	5.89E-01
91	singlet	-72.067471	5.68	45778	218.450	3.66E-03	-5.06E-02	-1.51E-01	-2.94E-02	1.62E-01
92	singlet	-72.067055	5.69	45869	218.014	2.15E-02	-1.37E-01	1.25E-01	-3.46E-01	3.93E-01
93	singlet	-72.066913	5.69	45900	217.866	2.38E-02	2.45E-01	2.51E-01	2.17E-01	4.13E-01
94	singlet	-72.066335	5.71	46027	217.266	1.68E-02	3.04E-01	-6.99E-02	-1.52E-01	3.47E-01
95	singlet	-72.065554	5.73	46198	216.460	1.11E-02	2.54E-01	-1.03E-01	-6.15E-02	2.81E-01
96	singlet	-72.065345	5.73	46244	216.245	3.27E-02	2.43E-01	-3.97E-01	-1.25E-01	4.83E-01
97	singlet	-72.065047	5.74	46310	215.939	2.75E-02	-4.28E-01	1.84E-02	1.12E-01	4.42E-01
98	singlet	-72.064855	5.75	46352	215.744	2.88E-03	-2.74E-02	-8.86E-02	1.09E-01	1.43E-01
99	singlet	-72.064452	5.76	46440	215.332	6.51E-03	-1.52E-01	1.06E-01	1.07E-01	2.14E-01
100	singlet	-72.064298	5.76	46474	215.176	2.01E-02	-1.63E-01	-2.79E-01	-1.95E-01	3.78E-01
101	singlet	-72.063901	5.77	46561	214.774	9.58E-03	-1.87E-01	6.82E-02	-1.67E-01	2.60E-01
102	singlet	-72.063589	5.78	46630	214.458	3.10E-02	3.78E-01	-2.59E-01	9.16E-02	4.68E-01
103	singlet	-72.063272	5.79	46699	214.138	1.17E-02	-2.73E-01	6.07E-02	6.87E-02	2.88E-01
104	singlet	-72.062769	5.80	46810	213.634	6.93E-03	2.06E-01	-7.83E-02	1.30E-02	2.20E-01
105	singlet	-72.062436	5.81	46883	213.301	9.36E-04	6.46E-02	3.30E-02	-3.62E-02	8.11E-02
106	singlet	-72.062205	5.82	46933	213.070	5.80E-02	6.01E-01	2.04E-01	6.36E-02	6.38E-01
107	singlet	-72.061924	5.83	46995	212.791	2.79E-02	-8.75E-02	3.54E-01	2.50E-01	4.42E-01
108	singlet	-72.061736	5.83	47036	212.603	6.59E-03	3.83E-02	-7.94E-02	1.95E-01	2.14E-01
109	singlet	-72.061520	5.84	47084	212.390	1.88E-02	-2.45E-01	6.38E-02	-2.59E-01	3.63E-01
110	singlet	-72.061061	5.85	47184	211.936	4.54E-03	-1.12E-01	-3.84E-02	-1.32E-01	1.78E-01
111	singlet	-72.060865	5.86	47227	211.743	6.85E-03	-1.91E-01	-1.35E-03	-1.05E-01	2.18E-01
112	singlet	-72.060427	5.87	47324	211.313	7.25E-03	-9.97E-02	-2.00E-01	1.60E-02	2.24E-01
113	singlet	-72.060139	5.88	47387	211.031	1.62E-02	-3.31E-01	-3.45E-03	5.15E-02	3.35E-01
114	singlet	-72.059857	5.88	47449	210.756	1.89E-02	1.04E-01	3.41E-01	5.86E-02	3.62E-01
115	singlet	-72.059596	5.89	47506	210.502	2.71E-02	2.80E-01	-5.25E-02	-3.26E-01	4.33E-01
116	singlet	-72.059203	5.90	47592	210.120	2.44E-02	-3.40E-01	2.11E-01	9.29E-02	4.11E-01
117	singlet	-72.058926	5.91	47653	209.852	9.29E-03	-3.12E-02	-1.54E-01	1.98E-01	2.53E-01
118	singlet	-72.058695	5.91	47704	209.629	6.48E-03	-3.79E-02	-1.57E-01	-1.35E-01	2.11E-01
119	singlet	-72.058428	5.92	47762	209.372	3.85E-02	-2.82E-01	-2.55E-01	3.47E-01	5.15E-01
120	singlet	-72.058074	5.93	47840	209.032	2.37E-03	9.58E-02	-2.13E-02	-8.20E-02	1.27E-01
121	singlet	-72.057515	5.95	47963	208.498	2.37E-03	5.38E-02	-1.02E-01	-5.27E-02	1.27E-01
122	singlet	-72.057407	5.95	47987	208.394	5.97E-02	-6.33E-01	5.49E-02	-7.51E-02	6.40E-01
123	singlet	-72.057242	5.95	48023	208.238	2.87E-02	-2.51E-02	4.07E-01	-1.73E-01	4.44E-01
124	singlet	-72.057092	5.96	48056	208.095	7.12E-03	-6.38E-03	2.17E-01	-3.95E-02	2.20E-01
125	singlet	-72.056816	5.97	48116	207.833	2.96E-03	-2.56E-02	1.18E-02	1.39E-01	1.42E-01
126	singlet	-72.056646	5.97	48154	207.671	8.76E-04	-2.11E-02	-5.31E-02	-5.21E-02	7.74E-02
127	singlet	-72.056210	5.98	48249	207.260	1.88E-02	-2.88E-01	1.74E-01	1.19E-01	3.58E-01
128	singlet	-72.056054	5.99	48283	207.113	1.55E-02	-3.53E-02	3.19E-01	-5.25E-02	3.25E-01
129	singlet	-72.055902	5.99	48317	206.970	7.02E-02	-6.70E-01	5.94E-02	1.57E-01	6.91E-01
130	singlet	-72.055483	6.00	48409	206.577	9.17E-03	1.59E-01	-1.34E-01	-1.37E-01	2.49E-01
131	singlet	-72.055114	6.01	48490	206.232	1.04E-02	-1.50E-01	-1.97E-01	-9.70E-02	2.66E-01
132	singlet	-72.054978	6.02	48520	206.104	6.70E-03	2.16E-02	2.10E-01	2.66E-02	2.13E-01
133	singlet	-72.054397	6.03	48647	205.564	8.91E-03	-2.34E-01	7.38E-02	-8.41E-03	2.45E-01
134	singlet	-72.054321	6.03	48664	205.493	1.00E-01	-5.44E-01	5.75E-01	2.34E-01	8.25E-01
135	singlet	-72.053956	6.04	48744	205.156	4.95E-03	-7.52E-02	-4.00E-02	1.61E-01	1.82E-01
136	singlet	-72.053671	6.05	48806	204.893	3.18E-02	3.79E-01	-2.16E-01	-1.54E-01	4.63E-01
137	singlet	-72.053517	6.06	48840	204.751	1.89E-02	-3.20E-02	3.45E-01	-8.66E-02	3.57E-01
138	singlet	-72.052875	6.07	48981	204.163	2.08E-02	3.12E-01	-2.03E-01	-3.24E-02	3.74E-01
139	singlet	-72.052624	6.08	49036	203.933	5.25E-03	-1.22E-01	-1.09E-01	-9.04E-02	1.87E-01
140	singlet	-72.052509	6.08	49061	203.828	9.15E-03	2.33E-01	5.16E-02	6.41E-02	2.47E-01
141	singlet	-72.052383	6.09	49089	203.713	1.74E-02	3.10E-01	-1.27E-01	-6.27E-02	3.41E-01
142	singlet	-72.052215	6.09	49126	203.560	1.07E-02	-2.31E-01	1.29E-01	4.28E-02	2.68E-01
143	singlet	-72.051938	6.10	49187	203.309	6.08E-03	-1.35E-01	4.09E-02	-1.43E-01	2.01E-01
144	singlet	-72.051708	6.10	49237	203.100	9.64E-03	-3.37E-02	1.62E-01	-1.92E-01	2.53E-01
145	singlet	-72.051584	6.11	49265	202.988	3.35E-03	1.25E-02	-4.79E-02	-1.41E-01	1.49E-01
146	singlet	-72.051290	6.12	49329	202.722	7.36E-03	-1.67E-01	1.09E-01	9.56E-02	2.21E-01
147	singlet	-72.051219	6.12	49345	202.659	1.01E-02	-2.58E-01	-2.62E-02	-1.06E-02	2.60E-01
148	singlet	-72.050911	6.13	49412	202.381	1.49E-03	4.37E-02	-6.52E-02	-6.16E-02	9.98E-02
149	singlet	-72.050745	6.13	49449	202.232	2.64E-02	-3.60E-01	2.10E-01	4.34E-02	4.19E-01
150	singlet	-72.050447	6.14	49514	201.965	6.43E-03	-9.93E-02	1.60E-01	8.51E-02	2.06E-01
151	singlet	-72.050365	6.14	49532	201.892	7.78E-03	2.23E-01	4.21E-02	-1.05E-02	2.27E-01
152	singlet	-72.049774	6.16	49662	201.365	1.71E-02	3.22E-02	-1.73E-01	-2.87E-01	3.36E-01
153	singlet	-72.049694	6.16	49679	201.293	1.34E-02	1.64E-01	2.48E-01	1.45E-02	2.98E-01
154	singlet	-72.049370	6.17	49750	201.006	4.71E-02	3.89E-01	3.68E-01	1.56E-01	5.58E-01
155	singlet	-72.048764	6.18	49883	200.469	5.25E-02	-2.54E-01	1.44E-01	5.11E-01	5.89E-01
156	singlet	-72.048712	6.19	49895	200.424	1.93E-02	-8.00E-02	3.25E-01	-1.23E-01	3.57E-01
157	singlet	-72.048553	6.19	49930	200.283	7.52E-03	-9.23E-02	-1.59E-01	-1.24E-01	2.22E-01
158	singlet	-72.048190	6.20	50009	199.965	8.74E-02	-7.35E-02	-7.32E-01	1.84E-01	7.58E-01
159	singlet	-72.048105	6.20	50028	199.890	2.39E-02	-7.72E-02	3.84E-01	-6.25E-02	3.97E-01
160	singlet	-72.047664	6.21	50125	199.504	5.26E-02	2.52E-01	4.67E-01	2.52E-01	5.87E-01
161	singlet	-72.047499	6.22	50161	199.360	4.54E-02	1.49E-01	4.53E-01	2.64E-01	5.46E-01
162	singlet	-72.047312	6.22	50202	199.197	7.02E-03	-1.36E-01	6.66E-02	1.51E-01	2.14E-01
163	singlet	-72.047226	6.23	50221	199.123	1.80E-02	-1.46E-01	-3.11E-01	-1.27E-02	3.44E-01
164	singlet	-72.046917	6.23	50289	198.854	6.79E-03	6.92E-02	-1.37E-01	1.43E-01	2.10E-01
165	singlet	-72.046696	6.24	50337	198.662	1.64E-02	-2.06E-01	5.12E-02	-2.50E-01	3.28E-01
166	singlet	-72.046261	6.25	50433	198.286	1.44E-02	4.55E-03	-3.05E-01	3.03E-02	3.07E-01
167	singlet	-72.046013	6.26	50487	198.073	4.85E-03	4.46E-02	1.71E-01	-1.12E-02	1.77E-01
168	singlet	-72.045833	6.26	50527	197.917	1.88E-02	-1.60E-01	3.02E-01	-7.59E-02	3.50E-01
169	singlet	-72.045658	6.27	50565	197.767	2.37E-02	-2.87E-01	-2.00E-01	-1.77E-01	3.93E-01
170	singlet	-72.045453	6.27	50610	197.591	1.25E-02	1.32E-02	-2.59E-01	-1.17E-01	2.85E-01
171	singlet	-72.045317	6.28	50640	197.475	3.81E-03	1.40E-01	-6.36E-02	-3.14E-02	1.57E-01
172	singlet	-72.045111	6.28	50685	197.299	3.21E-03	-1.11E-01	-4.45E-02	-7.99E-02	1.44E-01
173	singlet	-72.044875	6.29	50737	197.097	4.34E-02	-1.64E-01	-4.85E-01	1.38E-01	5.31E-01
174	singlet	-72.044474	6.30	50825	196.756	3.81E-03	9.61E-02	3.59E-02	-1.18E-01	1.57E-01
175	singlet	-72.044409	6.30	50839	196.700	1.48E-02	5.66E-03	1.07E-01	2.91E-01	3.10E-01
176	singlet	-72.044066	6.31	50915	196.410	4.19E-02	9.38E-02	5.11E-01	-2.27E-02	5.21E-01
177	singlet	-72.043830	6.32	50966	196.210	3.35E-02	-4.46E-01	8.05E-02	1.04E-01	4.65E-01
178	singlet	-72.043676	6.32	51000	196.080	1.57E-02	-1.59E-02	-2.28E-01	-2.21E-01	3.19E-01
179	singlet	-72.043509	6.33	51037	195.939	3.88E-02	-1.48E-01	9.17E-02	4.69E-01	5.00E-01
180	singlet	-72.043025	6.34	51143	195.533	2.37E-02	6.24E-02	-2.22E-01	3.16E-01	3.91E-01
181	singlet	-72.042981	6.34	51153	195.495	5.31E-03	1.65E-02	1.48E-01	-1.09E-01	1.84E-01
182	singlet	-72.042770	6.35	51199	195.319	4.67E-03	5.22E-02	1.64E-01	1.32E-02	1.73E-01
183	singlet	-72.042548	6.35	51248	195.133	7.56E-03	2.13E-01	-3.61E-02	-3.96E-02	2.20E-01
184	singlet	-72.042238	6.36	51316	194.875	9.06E-04	7.40E-02	-1.28E-02	-1.32E-02	7.62E-02
185	singlet	-72.041652	6.38	51444	194.388	1.15E-03	-8.14E-02	-1.79E-02	-2.03E-02	8.58E-02
186	singlet	-72.041331	6.39	51515	194.122	3.30E-02	1.33E-01	9.32E-02	4.29E-01	4.59E-01
187	singlet	-72.041138	6.39	51557	193.962	3.51E-02	-4.67E-01	6.46E-02	4.75E-02	4.73E-01
188	singlet	-72.040879	6.40	51614	193.748	3.14E-02	2.81E-01	-3.29E-01	-1.13E-01	4.47E-01
189	singlet	-72.040728	6.40	51647	193.624	4.85E-03	-1.32E-01	-2.38E-03	1.15E-01	1.75E-01
190	singlet	-72.040650	6.41	51664	193.560	1.24E-02	1.91E-01	1.67E-01	-1.19E-01	2.81E-01
191	singlet	-72.040390	6.41	51721	193.346	5.40E-03	-1.23E-01	-1.27E-01	5.41E-02	1.85E-01
192	singlet	-72.040325	6.41	51735	193.293	1.00E-02	2.04E-01	-2.22E-02	-1.47E-01	2.53E-01
193	singlet	-72.039888	6.43	51831	192.935	2.70E-02	3.16E-01	2.95E-03	2.67E-01	4.14E-01
194	singlet	-72.039684	6.43	51876	192.769	1.54E-02	2.96E-01	1.00E-01	-4.62E-03	3.13E-01
195	singlet	-72.039164	6.45	51990	192.345	3.58E-02	-3.69E-01	-2.75E-01	-1.19E-01	4.76E-01
196	singlet	-72.038867	6.45	52055	192.105	6.00E-02	-4.02E-01	-4.63E-01	5.96E-02	6.16E-01
197	singlet	-72.038725	6.46	52087	191.990	2.90E-03	2.65E-02	1.58E-02	-1.31E-01	1.35E-01
198	singlet	-72.038639	6.46	52106	191.920	2.51E-02	-3.05E-01	-2.56E-01	-2.22E-03	3.98E-01
199	singlet	-72.038042	6.48	52237	191.438	5.55E-02	-8.72E-02	-5.84E-01	-7.79E-03	5.91E-01
200	singlet	-72.037656	6.49	52321	191.129	1.18E-02	8.99E-02	-2.54E-01	3.87E-02	2.72E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.95Osc. strength : 1.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.6806	105a	0.0675	1.18
103a	-4.9158	107a	0.3512	2.49
104a	-4.5995	105a	0.0675	88.17
104a	-4.5995	106a	0.1301	3.16
104a	-4.5995	109a	0.4383	2.15

2 singlet∆E (eV): 3.99Osc. strength : 9.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.9158	107a	0.3512	3.97
104a	-4.5995	105a	0.0675	6.49
104a	-4.5995	106a	0.1301	76.41
104a	-4.5995	107a	0.3512	1.11
104a	-4.5995	109a	0.4383	5.62

3 singlet∆E (eV): 4.12Osc. strength : 9.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.9158	105a	0.0675	7.7
103a	-4.9158	106a	0.1301	20.37
103a	-4.9158	107a	0.3512	2.85
103a	-4.9158	108a	0.4181	1.26
103a	-4.9158	109a	0.4383	3.35
103a	-4.9158	112a	0.7550	1.6
104a	-4.5995	106a	0.1301	1.82
104a	-4.5995	107a	0.3512	50.28
104a	-4.5995	108a	0.4181	3.7

4 singlet∆E (eV): 4.20Osc. strength : 3.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.9244	105a	0.0675	4.75
102a	-4.9244	106a	0.1301	44.45
102a	-4.9244	107a	0.3512	19.77
102a	-4.9244	108a	0.4181	1.17
102a	-4.9244	109a	0.4383	13.2
102a	-4.9244	110a	0.5430	3.5
102a	-4.9244	113a	0.8403	3.17
102a	-4.9244	116a	0.9786	1.83
103a	-4.9158	106a	0.1301	1.41

5 singlet∆E (eV): 4.24Osc. strength : 3.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	105a	0.0675	10.99
101a	-4.9535	106a	0.1301	21.77
101a	-4.9535	107a	0.3512	35.67
101a	-4.9535	108a	0.4181	3.57
101a	-4.9535	109a	0.4383	1.89
101a	-4.9535	111a	0.5906	7.43
101a	-4.9535	112a	0.7550	12.85

6 singlet∆E (eV): 4.24Osc. strength : 1.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.9244	105a	0.0675	36.53
102a	-4.9244	106a	0.1301	4.55
102a	-4.9244	110a	0.5430	5.72
102a	-4.9244	111a	0.5906	20.24
102a	-4.9244	113a	0.8403	4.57
102a	-4.9244	114a	0.9258	2.31
102a	-4.9244	115a	0.9467	9.88
102a	-4.9244	116a	0.9786	6.71
103a	-4.9158	105a	0.0675	1.43

7 singlet∆E (eV): 4.27Osc. strength : 4.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	106a	0.1301	6.42
101a	-4.9535	108a	0.4181	12.22
101a	-4.9535	109a	0.4383	1.58
101a	-4.9535	110a	0.5430	1.58
101a	-4.9535	111a	0.5906	56.25
101a	-4.9535	114a	0.9258	7.3
101a	-4.9535	115a	0.9467	7.9

8 singlet∆E (eV): 4.30Osc. strength : 2.77E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.9158	105a	0.0675	14.71
104a	-4.5995	107a	0.3512	13.64
104a	-4.5995	108a	0.4181	48.17
104a	-4.5995	110a	0.5430	1.67
104a	-4.5995	111a	0.5906	13.6

9 singlet∆E (eV): 4.32Osc. strength : 7.59E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.9244	105a	0.0675	1.62
103a	-4.9158	105a	0.0675	48.25
103a	-4.9158	106a	0.1301	11.54
104a	-4.5995	107a	0.3512	1.06
104a	-4.5995	108a	0.4181	25.16
104a	-4.5995	111a	0.5906	3.84

10 singlet∆E (eV): 4.39Osc. strength : 3.74E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.9158	105a	0.0675	14.67
103a	-4.9158	106a	0.1301	1.08
103a	-4.9158	107a	0.3512	1.05
103a	-4.9158	110a	0.5430	1.43
103a	-4.9158	111a	0.5906	1.03
103a	-4.9158	115a	0.9467	1.05
104a	-4.5995	107a	0.3512	1.78
104a	-4.5995	108a	0.4181	4.6
104a	-4.5995	110a	0.5430	2.16
104a	-4.5995	111a	0.5906	60.51

11 singlet∆E (eV): 4.43Osc. strength : 4.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.6806	106a	0.1301	1.73
103a	-4.9158	107a	0.3512	12.37
103a	-4.9158	108a	0.4181	2.16
103a	-4.9158	112a	0.7550	1.43
103a	-4.9158	113a	0.8403	1.38
104a	-4.5995	105a	0.0675	1.8
104a	-4.5995	106a	0.1301	13.12
104a	-4.5995	109a	0.4383	33.79
104a	-4.5995	110a	0.5430	11.49
104a	-4.5995	111a	0.5906	2.69

12 singlet∆E (eV): 4.49Osc. strength : 7.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	105a	0.0675	2.95
103a	-4.9158	106a	0.1301	1.72
103a	-4.9158	111a	0.5906	3.38
104a	-4.5995	107a	0.3512	1.03
104a	-4.5995	108a	0.4181	1.48
104a	-4.5995	109a	0.4383	30.57
104a	-4.5995	110a	0.5430	46.3
104a	-4.5995	111a	0.5906	2.64

13 singlet∆E (eV): 4.51Osc. strength : 3.34E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	105a	0.0675	75.79
101a	-4.9535	106a	0.1301	12.2
101a	-4.9535	107a	0.3512	1.24
102a	-4.9244	105a	0.0675	1.63
104a	-4.5995	109a	0.4383	1.31
104a	-4.5995	110a	0.5430	1.03

14 singlet∆E (eV): 4.53Osc. strength : 2.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.9158	106a	0.1301	26.58
103a	-4.9158	107a	0.3512	8.21
103a	-4.9158	109a	0.4383	1.08
103a	-4.9158	111a	0.5906	2.01
104a	-4.5995	107a	0.3512	20.4
104a	-4.5995	108a	0.4181	11.03
104a	-4.5995	109a	0.4383	1.58
104a	-4.5995	110a	0.5430	14.27
104a	-4.5995	112a	0.7550	4.56
104a	-4.5995	117a	1.0130	1.78

15 singlet∆E (eV): 4.56Osc. strength : 4.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.6806	106a	0.1301	1.51
103a	-4.9158	105a	0.0675	5.23
103a	-4.9158	106a	0.1301	24.7
103a	-4.9158	107a	0.3512	12.38
103a	-4.9158	111a	0.5906	1.8
103a	-4.9158	112a	0.7550	3.15
104a	-4.5995	107a	0.3512	3.28
104a	-4.5995	109a	0.4383	10.54
104a	-4.5995	110a	0.5430	3.16
104a	-4.5995	112a	0.7550	20.59

16 singlet∆E (eV): 4.61Osc. strength : 5.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	105a	0.0675	1.44
102a	-4.9244	105a	0.0675	49.58
102a	-4.9244	110a	0.5430	8.78
102a	-4.9244	111a	0.5906	16.31
102a	-4.9244	113a	0.8403	5.44
102a	-4.9244	114a	0.9258	2.7
102a	-4.9244	115a	0.9467	4.09
102a	-4.9244	116a	0.9786	1.76
103a	-4.9158	105a	0.0675	1.23

17 singlet∆E (eV): 4.65Osc. strength : 4.94E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.9158	108a	0.4181	1.18
103a	-4.9158	111a	0.5906	10.1
103a	-4.9158	112a	0.7550	2.06
103a	-4.9158	113a	0.8403	1.55
103a	-4.9158	118a	1.1045	1.53
104a	-4.5995	110a	0.5430	4.05
104a	-4.5995	112a	0.7550	3.93
104a	-4.5995	113a	0.8403	27.79
104a	-4.5995	114a	0.9258	12.66
104a	-4.5995	115a	0.9467	5.99

18 singlet∆E (eV): 4.67Osc. strength : 4.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.9244	108a	0.4181	1.1
103a	-4.9158	107a	0.3512	7.69
103a	-4.9158	108a	0.4181	37.84
103a	-4.9158	111a	0.5906	6.2
103a	-4.9158	115a	0.9467	1.73
104a	-4.5995	110a	0.5430	2.88
104a	-4.5995	111a	0.5906	1.23
104a	-4.5995	113a	0.8403	1.24
104a	-4.5995	115a	0.9467	20.57
104a	-4.5995	116a	0.9786	2.27

19 singlet∆E (eV): 4.69Osc. strength : 2.47E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	106a	0.1301	1.44
102a	-4.9244	106a	0.1301	1.25
103a	-4.9158	107a	0.3512	11.26
103a	-4.9158	108a	0.4181	24.72
103a	-4.9158	109a	0.4383	1.86
103a	-4.9158	111a	0.5906	5.33
103a	-4.9158	117a	1.0130	1.03
103a	-4.9158	118a	1.1045	2.08
104a	-4.5995	109a	0.4383	2
104a	-4.5995	110a	0.5430	1.36

20 singlet∆E (eV): 4.70Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	107a	0.3512	1.24
102a	-4.9244	106a	0.1301	35.41
102a	-4.9244	107a	0.3512	13.88
102a	-4.9244	109a	0.4383	6.27
102a	-4.9244	110a	0.5430	1.03
102a	-4.9244	111a	0.5906	3.01
102a	-4.9244	112a	0.7550	1.29
102a	-4.9244	113a	0.8403	8.89
102a	-4.9244	116a	0.9786	4.29
102a	-4.9244	118a	1.1045	1.61

21 singlet∆E (eV): 4.72Osc. strength : 5.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	105a	0.0675	2.94
101a	-4.9535	106a	0.1301	38.77
101a	-4.9535	107a	0.3512	6.67
101a	-4.9535	108a	0.4181	3.44
101a	-4.9535	109a	0.4383	1.16
101a	-4.9535	112a	0.7550	15.62
101a	-4.9535	115a	0.9467	1.91
101a	-4.9535	119a	1.1605	2.12
101a	-4.9535	120a	1.1966	1.16
102a	-4.9244	106a	0.1301	1.02

22 singlet∆E (eV): 4.73Osc. strength : 4.16E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	106a	0.1301	6.61
101a	-4.9535	107a	0.3512	1.78
101a	-4.9535	108a	0.4181	1.24
101a	-4.9535	112a	0.7550	3.58
102a	-4.9244	106a	0.1301	2.65
102a	-4.9244	107a	0.3512	1.14
102a	-4.9244	111a	0.5906	1.05
103a	-4.9158	107a	0.3512	1.65
103a	-4.9158	109a	0.4383	11.52
103a	-4.9158	111a	0.5906	7.02

Warning: Σc²_i < 50 %

23 singlet∆E (eV): 4.76Osc. strength : 5.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-6.1593	111a	0.5906	1.04
103a	-4.9158	106a	0.1301	1.05
103a	-4.9158	107a	0.3512	8.02
103a	-4.9158	109a	0.4383	1.39
103a	-4.9158	110a	0.5430	1.36
103a	-4.9158	111a	0.5906	8.25
103a	-4.9158	112a	0.7550	1.13
103a	-4.9158	113a	0.8403	2.63
103a	-4.9158	114a	0.9258	1.56
103a	-4.9158	115a	0.9467	4.71

Warning: Σc²_i < 50 %

24 singlet∆E (eV): 4.79Osc. strength : 2.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.9244	107a	0.3512	1.43
102a	-4.9244	109a	0.4383	1.08
102a	-4.9244	110a	0.5430	1.09
103a	-4.9158	107a	0.3512	6.35
103a	-4.9158	108a	0.4181	10.05
103a	-4.9158	109a	0.4383	2.9
103a	-4.9158	110a	0.5430	26.36
103a	-4.9158	111a	0.5906	3.07
103a	-4.9158	112a	0.7550	3.4
104a	-4.5995	112a	0.7550	14.63

25 singlet∆E (eV): 4.82Osc. strength : 5.30E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.9244	107a	0.3512	34.75
102a	-4.9244	108a	0.4181	22.86
102a	-4.9244	109a	0.4383	19.8
102a	-4.9244	110a	0.5430	3.14
102a	-4.9244	113a	0.8403	1.34
102a	-4.9244	114a	0.9258	1.89
102a	-4.9244	116a	0.9786	1.23
102a	-4.9244	117a	1.0130	2.73
102a	-4.9244	118a	1.1045	2.91
103a	-4.9158	107a	0.3512	1.36

26 singlet∆E (eV): 4.84Osc. strength : 1.20E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-4.9158	107a	0.3512	8.57
103a	-4.9158	108a	0.4181	6.78
103a	-4.9158	109a	0.4383	21.51
103a	-4.9158	110a	0.5430	7.07
103a	-4.9158	111a	0.5906	2.34
103a	-4.9158	114a	0.9258	1.43
103a	-4.9158	119a	1.1605	1.45
103a	-4.9158	120a	1.1966	1.78
104a	-4.5995	106a	0.1301	1.42
104a	-4.5995	112a	0.7550	11.04

27 singlet∆E (eV): 4.86Osc. strength : 1.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	107a	0.3512	20.98
101a	-4.9535	108a	0.4181	27.19
101a	-4.9535	109a	0.4383	1.27
101a	-4.9535	110a	0.5430	1.33
101a	-4.9535	111a	0.5906	5.07
101a	-4.9535	112a	0.7550	1.15
102a	-4.9244	108a	0.4181	12.04
102a	-4.9244	109a	0.4383	3.08
103a	-4.9158	111a	0.5906	4.17
103a	-4.9158	112a	0.7550	3.15

28 singlet∆E (eV): 4.86Osc. strength : 2.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.6806	111a	0.5906	1.33
101a	-4.9535	107a	0.3512	1.15
102a	-4.9244	108a	0.4181	24.2
102a	-4.9244	109a	0.4383	4.17
102a	-4.9244	112a	0.7550	2.2
102a	-4.9244	117a	1.0130	1.44
103a	-4.9158	110a	0.5430	2.85
103a	-4.9158	111a	0.5906	15.09
103a	-4.9158	112a	0.7550	5.47
103a	-4.9158	116a	0.9786	1.46

29 singlet∆E (eV): 4.86Osc. strength : 6.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	107a	0.3512	9.98
101a	-4.9535	108a	0.4181	21.45
101a	-4.9535	111a	0.5906	3.52
101a	-4.9535	112a	0.7550	1.08
102a	-4.9244	107a	0.3512	2.46
102a	-4.9244	108a	0.4181	30.39
102a	-4.9244	109a	0.4383	4.33
102a	-4.9244	110a	0.5430	2.44
102a	-4.9244	112a	0.7550	1.29
103a	-4.9158	108a	0.4181	2.5

30 singlet∆E (eV): 4.90Osc. strength : 2.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	108a	0.4181	3.6
101a	-4.9535	109a	0.4383	26.8
101a	-4.9535	110a	0.5430	4.75
101a	-4.9535	114a	0.9258	1.49
101a	-4.9535	115a	0.9467	2.6
101a	-4.9535	116a	0.9786	5.24
101a	-4.9535	118a	1.1045	1.33
102a	-4.9244	110a	0.5430	4.88
103a	-4.9158	106a	0.1301	1.31
103a	-4.9158	109a	0.4383	9.42

31 singlet∆E (eV): 4.90Osc. strength : 1.43E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	106a	0.1301	1.24
101a	-4.9535	107a	0.3512	1.08
101a	-4.9535	108a	0.4181	7.35
101a	-4.9535	109a	0.4383	9.86
101a	-4.9535	110a	0.5430	1.65
101a	-4.9535	112a	0.7550	1.71
101a	-4.9535	115a	0.9467	10.93
101a	-4.9535	116a	0.9786	7.58
101a	-4.9535	118a	1.1045	3.89
102a	-4.9244	110a	0.5430	5.37

32 singlet∆E (eV): 4.92Osc. strength : 1.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	106a	0.1301	3.06
101a	-4.9535	107a	0.3512	1.83
101a	-4.9535	108a	0.4181	1.78
101a	-4.9535	109a	0.4383	24.22
101a	-4.9535	110a	0.5430	9.06
101a	-4.9535	112a	0.7550	10.89
101a	-4.9535	114a	0.9258	2.54
101a	-4.9535	115a	0.9467	19.05
101a	-4.9535	116a	0.9786	5.08
101a	-4.9535	118a	1.1045	4.2

33 singlet∆E (eV): 4.92Osc. strength : 4.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.9244	105a	0.0675	1.17
102a	-4.9244	107a	0.3512	5.57
102a	-4.9244	109a	0.4383	12.68
102a	-4.9244	110a	0.5430	23.11
102a	-4.9244	111a	0.5906	1.62
102a	-4.9244	112a	0.7550	1.25
102a	-4.9244	114a	0.9258	6.04
102a	-4.9244	115a	0.9467	5.73
102a	-4.9244	116a	0.9786	4.09
102a	-4.9244	117a	1.0130	6.32

34 singlet∆E (eV): 4.93Osc. strength : 2.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.9244	107a	0.3512	5.35
102a	-4.9244	109a	0.4383	3.26
102a	-4.9244	110a	0.5430	18.52
102a	-4.9244	111a	0.5906	1.98
102a	-4.9244	113a	0.8403	24.85
102a	-4.9244	114a	0.9258	6.51
102a	-4.9244	115a	0.9467	4.75
102a	-4.9244	117a	1.0130	4.65
102a	-4.9244	118a	1.1045	5.85
102a	-4.9244	120a	1.1966	1.65

35 singlet∆E (eV): 4.96Osc. strength : 1.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.6806	105a	0.0675	2.88
103a	-4.9158	110a	0.5430	17.86
103a	-4.9158	111a	0.5906	2.13
103a	-4.9158	115a	0.9467	2.43
103a	-4.9158	116a	0.9786	3.06
104a	-4.5995	109a	0.4383	1.41
104a	-4.5995	110a	0.5430	1.18
104a	-4.5995	111a	0.5906	1.01
104a	-4.5995	112a	0.7550	7.53
104a	-4.5995	114a	0.9258	2.12

Warning: Σc²_i < 50 %

36 singlet∆E (eV): 4.97Osc. strength : 4.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	107a	0.3512	8.31
101a	-4.9535	108a	0.4181	10.54
101a	-4.9535	109a	0.4383	8.81
101a	-4.9535	110a	0.5430	14.33
101a	-4.9535	112a	0.7550	11.8
101a	-4.9535	115a	0.9467	3.43
101a	-4.9535	116a	0.9786	9.42
101a	-4.9535	117a	1.0130	1.55
101a	-4.9535	118a	1.1045	9.7
101a	-4.9535	119a	1.1605	1.57

37 singlet∆E (eV): 5.00Osc. strength : 2.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.9244	106a	0.1301	4.01
102a	-4.9244	108a	0.4181	2.33
102a	-4.9244	109a	0.4383	15.74
102a	-4.9244	110a	0.5430	2.02
102a	-4.9244	113a	0.8403	12.69
102a	-4.9244	114a	0.9258	7.37
102a	-4.9244	115a	0.9467	3.8
102a	-4.9244	116a	0.9786	5.13
102a	-4.9244	118a	1.1045	22.32
102a	-4.9244	120a	1.1966	5.57

38 singlet∆E (eV): 5.02Osc. strength : 2.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	106a	0.1301	1.63
101a	-4.9535	108a	0.4181	1.63
101a	-4.9535	109a	0.4383	6.99
101a	-4.9535	110a	0.5430	20.21
101a	-4.9535	111a	0.5906	1.52
101a	-4.9535	112a	0.7550	2.69
101a	-4.9535	113a	0.8403	1.17
101a	-4.9535	114a	0.9258	3.91
101a	-4.9535	117a	1.0130	2.05
101a	-4.9535	118a	1.1045	8.33

39 singlet∆E (eV): 5.03Osc. strength : 4.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.9730	105a	0.0675	2.96
100a	-5.6806	105a	0.0675	21.47
101a	-4.9535	110a	0.5430	2.38
103a	-4.9158	109a	0.4383	1.14
103a	-4.9158	110a	0.5430	5.3
103a	-4.9158	111a	0.5906	1.86
103a	-4.9158	112a	0.7550	12.01
103a	-4.9158	114a	0.9258	1.4
103a	-4.9158	115a	0.9467	1.7
103a	-4.9158	116a	0.9786	1.18

40 singlet∆E (eV): 5.04Osc. strength : 1.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.9730	105a	0.0675	1.43
100a	-5.6806	105a	0.0675	14.62
100a	-5.6806	106a	0.1301	1.03
101a	-4.9535	110a	0.5430	8.3
102a	-4.9244	110a	0.5430	1.38
103a	-4.9158	110a	0.5430	1.48
103a	-4.9158	111a	0.5906	1.32
103a	-4.9158	112a	0.7550	11.26
103a	-4.9158	113a	0.8403	2.71
104a	-4.5995	112a	0.7550	4.25

Warning: Σc²_i < 50 %

41 singlet∆E (eV): 5.04Osc. strength : 2.29E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.9730	105a	0.0675	3.05
99a	-5.8778	105a	0.0675	2.24
100a	-5.6806	105a	0.0675	24.13
100a	-5.6806	106a	0.1301	1.18
101a	-4.9535	109a	0.4383	1.26
101a	-4.9535	110a	0.5430	16.48
103a	-4.9158	114a	0.9258	2.85
103a	-4.9158	116a	0.9786	1.58
104a	-4.5995	114a	0.9258	11.81
104a	-4.5995	116a	0.9786	3

42 singlet∆E (eV): 5.08Osc. strength : 2.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.6806	105a	0.0675	4.84
100a	-5.6806	106a	0.1301	5.88
100a	-5.6806	109a	0.4383	1.01
100a	-5.6806	111a	0.5906	2.47
103a	-4.9158	112a	0.7550	1.19
103a	-4.9158	113a	0.8403	3.35
103a	-4.9158	114a	0.9258	12.48
103a	-4.9158	115a	0.9467	18.17
103a	-4.9158	116a	0.9786	1.73
103a	-4.9158	117a	1.0130	1.67

43 singlet∆E (eV): 5.11Osc. strength : 1.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.9730	105a	0.0675	2.16
99a	-5.8778	105a	0.0675	5.83
99a	-5.8778	107a	0.3512	1.43
99a	-5.8778	109a	0.4383	1.11
100a	-5.6806	105a	0.0675	1.25
100a	-5.6806	106a	0.1301	45.72
100a	-5.6806	109a	0.4383	3.01
103a	-4.9158	107a	0.3512	1.21
103a	-4.9158	113a	0.8403	4.58
103a	-4.9158	114a	0.9258	5.44

44 singlet∆E (eV): 5.11Osc. strength : 1.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.6806	105a	0.0675	4.6
100a	-5.6806	106a	0.1301	8.35
100a	-5.6806	115a	0.9467	1.07
103a	-4.9158	109a	0.4383	1.17
103a	-4.9158	113a	0.8403	3.16
103a	-4.9158	114a	0.9258	1.74
103a	-4.9158	115a	0.9467	12.93
103a	-4.9158	116a	0.9786	14.9
103a	-4.9158	118a	1.1045	10.19
104a	-4.5995	112a	0.7550	1.12

45 singlet∆E (eV): 5.14Osc. strength : 8.95E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	108a	0.4181	1.08
98a	-5.9730	105a	0.0675	8.93
98a	-5.9730	108a	0.4181	1.05
99a	-5.8778	105a	0.0675	1.2
99a	-5.8778	106a	0.1301	6.8
100a	-5.6806	105a	0.0675	2.51
100a	-5.6806	107a	0.3512	2.96
103a	-4.9158	110a	0.5430	1.1
103a	-4.9158	112a	0.7550	6.39
103a	-4.9158	113a	0.8403	6.46

Warning: Σc²_i < 50 %

46 singlet∆E (eV): 5.16Osc. strength : 6.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.9730	105a	0.0675	13.11
100a	-5.6806	105a	0.0675	6.98
100a	-5.6806	106a	0.1301	1.08
102a	-4.9244	111a	0.5906	5.18
102a	-4.9244	112a	0.7550	1.77
102a	-4.9244	113a	0.8403	2.1
102a	-4.9244	116a	0.9786	3.11
103a	-4.9158	113a	0.8403	1.61
103a	-4.9158	115a	0.9467	8.3
103a	-4.9158	116a	0.9786	2.08

Warning: Σc²_i < 50 %

47 singlet∆E (eV): 5.17Osc. strength : 8.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	108a	0.4181	1.6
93a	-6.5847	105a	0.0675	1.02
96a	-6.2536	105a	0.0675	1.93
97a	-6.1593	105a	0.0675	1.73
98a	-5.9730	105a	0.0675	9.69
98a	-5.9730	108a	0.4181	3.15
99a	-5.8778	105a	0.0675	14.4
99a	-5.8778	106a	0.1301	3.28
100a	-5.6806	105a	0.0675	6.04
100a	-5.6806	106a	0.1301	10.65

48 singlet∆E (eV): 5.19Osc. strength : 1.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.8778	105a	0.0675	7.49
99a	-5.8778	106a	0.1301	1.18
100a	-5.6806	106a	0.1301	1.52
102a	-4.9244	111a	0.5906	28.83
102a	-4.9244	112a	0.7550	10.57
102a	-4.9244	113a	0.8403	6.55
102a	-4.9244	114a	0.9258	2.82
102a	-4.9244	115a	0.9467	3.23
102a	-4.9244	116a	0.9786	8.4
103a	-4.9158	113a	0.8403	2.12

49 singlet∆E (eV): 5.20Osc. strength : 6.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.9730	105a	0.0675	9.81
98a	-5.9730	106a	0.1301	1.05
99a	-5.8778	105a	0.0675	29.5
100a	-5.6806	107a	0.3512	1.57
103a	-4.9158	112a	0.7550	4.08
103a	-4.9158	114a	0.9258	12.16
103a	-4.9158	117a	1.0130	2.49
103a	-4.9158	118a	1.1045	7.62
104a	-4.5995	117a	1.0130	2.17
104a	-4.5995	119a	1.1605	10.34

50 singlet∆E (eV): 5.22Osc. strength : 3.27E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.9730	105a	0.0675	5.29
98a	-5.9730	106a	0.1301	1.03
99a	-5.8778	105a	0.0675	7.92
99a	-5.8778	106a	0.1301	2.14
100a	-5.6806	109a	0.4383	1.09
101a	-4.9535	114a	0.9258	1.23
103a	-4.9158	112a	0.7550	1.48
103a	-4.9158	113a	0.8403	12.05
103a	-4.9158	114a	0.9258	18.6
103a	-4.9158	115a	0.9467	5.57

51 singlet∆E (eV): 5.24Osc. strength : 6.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.9730	105a	0.0675	3.6
99a	-5.8778	105a	0.0675	10.52
99a	-5.8778	106a	0.1301	35.23
99a	-5.8778	109a	0.4383	1.05
100a	-5.6806	105a	0.0675	1.22
100a	-5.6806	107a	0.3512	2.55
100a	-5.6806	108a	0.4181	1.05
103a	-4.9158	110a	0.5430	1.49
103a	-4.9158	112a	0.7550	2.6
103a	-4.9158	116a	0.9786	3.34

52 singlet∆E (eV): 5.25Osc. strength : 2.71E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.9244	107a	0.3512	1.98
102a	-4.9244	108a	0.4181	1.79
102a	-4.9244	109a	0.4383	1.06
102a	-4.9244	110a	0.5430	2.28
102a	-4.9244	111a	0.5906	3.3
102a	-4.9244	112a	0.7550	57.9
102a	-4.9244	114a	0.9258	1.53
102a	-4.9244	115a	0.9467	1.28
102a	-4.9244	116a	0.9786	8.34
102a	-4.9244	118a	1.1045	1.66

53 singlet∆E (eV): 5.26Osc. strength : 5.53E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.8778	106a	0.1301	1.69
100a	-5.6806	107a	0.3512	1.29
101a	-4.9535	107a	0.3512	1.26
101a	-4.9535	110a	0.5430	6.84
101a	-4.9535	111a	0.5906	10.4
101a	-4.9535	112a	0.7550	11.83
101a	-4.9535	114a	0.9258	23.95
101a	-4.9535	115a	0.9467	4.32
101a	-4.9535	118a	1.1045	2.06
101a	-4.9535	119a	1.1605	5.37

54 singlet∆E (eV): 5.26Osc. strength : 3.97E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.8778	106a	0.1301	11.38
100a	-5.6806	107a	0.3512	2.78
101a	-4.9535	110a	0.5430	1.18
101a	-4.9535	111a	0.5906	2.43
101a	-4.9535	112a	0.7550	2.86
101a	-4.9535	114a	0.9258	3.85
103a	-4.9158	110a	0.5430	1.27
103a	-4.9158	112a	0.7550	3.34
103a	-4.9158	113a	0.8403	9.05
103a	-4.9158	114a	0.9258	2.21

Warning: Σc²_i < 50 %

55 singlet∆E (eV): 5.29Osc. strength : 2.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.9730	106a	0.1301	27.01
99a	-5.8778	105a	0.0675	3.67
99a	-5.8778	106a	0.1301	1.61
100a	-5.6806	107a	0.3512	4.93
100a	-5.6806	110a	0.5430	1.56
102a	-4.9244	109a	0.4383	1
102a	-4.9244	113a	0.8403	1.04
102a	-4.9244	114a	0.9258	3.17
102a	-4.9244	117a	1.0130	3.3
103a	-4.9158	115a	0.9467	2.04

Warning: Σc²_i < 50 %

56 singlet∆E (eV): 5.30Osc. strength : 1.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.9730	105a	0.0675	1.81
98a	-5.9730	106a	0.1301	14.98
99a	-5.8778	107a	0.3512	1.02
100a	-5.6806	107a	0.3512	1.82
102a	-4.9244	109a	0.4383	4.27
102a	-4.9244	110a	0.5430	1.1
102a	-4.9244	111a	0.5906	2.55
102a	-4.9244	113a	0.8403	5.09
102a	-4.9244	114a	0.9258	9.93
102a	-4.9244	115a	0.9467	6.83

Warning: Σc²_i < 50 %

57 singlet∆E (eV): 5.32Osc. strength : 4.82E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-4.9535	109a	0.4383	9
101a	-4.9535	113a	0.8403	35.53
101a	-4.9535	114a	0.9258	5.95
101a	-4.9535	115a	0.9467	3.75
101a	-4.9535	116a	0.9786	1.63
101a	-4.9535	117a	1.0130	22.69
101a	-4.9535	121a	1.3615	1.62
101a	-4.9535	123a	1.5797	4.4
102a	-4.9244	117a	1.0130	1.66

58 singlet∆E (eV): 5.33Osc. strength : 1.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.9730	105a	0.0675	2.62
98a	-5.9730	106a	0.1301	13.54
100a	-5.6806	107a	0.3512	2.94
102a	-4.9244	113a	0.8403	1.62
102a	-4.9244	114a	0.9258	1.62
102a	-4.9244	115a	0.9467	1.52
102a	-4.9244	117a	1.0130	2.95
102a	-4.9244	118a	1.1045	2.81
103a	-4.9158	112a	0.7550	9.94
103a	-4.9158	114a	0.9258	1.54

Warning: Σc²_i < 50 %

59 singlet∆E (eV): 5.34Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-6.1593	105a	0.0675	3.09
98a	-5.9730	105a	0.0675	1.74
100a	-5.6806	106a	0.1301	1.87
100a	-5.6806	107a	0.3512	1.01
100a	-5.6806	108a	0.4181	1.04
100a	-5.6806	111a	0.5906	1.64
101a	-4.9535	112a	0.7550	1.23
101a	-4.9535	115a	0.9467	1.23
102a	-4.9244	117a	1.0130	1.17
103a	-4.9158	112a	0.7550	1.91

Warning: Σc²_i < 50 %

60 singlet∆E (eV): 5.35Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.2536	105a	0.0675	1.65
97a	-6.1593	105a	0.0675	6.37
101a	-4.9535	112a	0.7550	4.41
101a	-4.9535	114a	0.9258	1.5
101a	-4.9535	115a	0.9467	3.47
101a	-4.9535	116a	0.9786	1.96
101a	-4.9535	120a	1.1966	3.16
102a	-4.9244	117a	1.0130	4.84
103a	-4.9158	109a	0.4383	1.2
103a	-4.9158	114a	0.9258	7.16

Warning: Σc²_i < 50 %

61 singlet∆E (eV): 5.38Osc. strength : 5.01E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.2536	105a	0.0675	2.48
97a	-6.1593	105a	0.0675	5.77
98a	-5.9730	106a	0.1301	2.37
101a	-4.9535	107a	0.3512	1.08
101a	-4.9535	112a	0.7550	6.89
101a	-4.9535	113a	0.8403	15.7
101a	-4.9535	114a	0.9258	23.16
101a	-4.9535	115a	0.9467	1.47
101a	-4.9535	118a	1.1045	7.58
101a	-4.9535	119a	1.1605	3.18

62 singlet∆E (eV): 5.38Osc. strength : 2.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.2536	105a	0.0675	13
97a	-6.1593	105a	0.0675	16.97
97a	-6.1593	106a	0.1301	1.01
98a	-5.9730	105a	0.0675	2.52
98a	-5.9730	106a	0.1301	7.82
99a	-5.8778	105a	0.0675	3.37
100a	-5.6806	107a	0.3512	6.77
100a	-5.6806	108a	0.4181	3.11
101a	-4.9535	113a	0.8403	1.75
101a	-4.9535	114a	0.9258	2.39

63 singlet∆E (eV): 5.39Osc. strength : 9.14E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.2536	105a	0.0675	1.76
100a	-5.6806	107a	0.3512	2.36
100a	-5.6806	108a	0.4181	1.02
102a	-4.9244	110a	0.5430	2.19
102a	-4.9244	112a	0.7550	5.58
102a	-4.9244	114a	0.9258	15.96
102a	-4.9244	115a	0.9467	12.95
102a	-4.9244	116a	0.9786	9.06
102a	-4.9244	117a	1.0130	12.92
102a	-4.9244	118a	1.1045	1.38

64 singlet∆E (eV): 5.40Osc. strength : 6.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	111a	0.5906	3.01
96a	-6.2536	106a	0.1301	2.92
97a	-6.1593	105a	0.0675	9.37
98a	-5.9730	105a	0.0675	3.99
99a	-5.8778	106a	0.1301	1.03
99a	-5.8778	108a	0.4181	1.07
99a	-5.8778	111a	0.5906	1.12
100a	-5.6806	107a	0.3512	17.49
100a	-5.6806	108a	0.4181	14.15
101a	-4.9535	113a	0.8403	3.68

65 singlet∆E (eV): 5.42Osc. strength : 9.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	111a	0.5906	2.65
95a	-6.3585	105a	0.0675	1.03
95a	-6.3585	111a	0.5906	1.05
96a	-6.2536	106a	0.1301	2.46
97a	-6.1593	106a	0.1301	1.88
97a	-6.1593	111a	0.5906	1.73
98a	-5.9730	106a	0.1301	2.19
100a	-5.6806	108a	0.4181	6.72
100a	-5.6806	110a	0.5430	2.12
100a	-5.6806	111a	0.5906	4.9

Warning: Σc²_i < 50 %

66 singlet∆E (eV): 5.42Osc. strength : 2.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-6.1593	105a	0.0675	2.57
100a	-5.6806	107a	0.3512	2.2
101a	-4.9535	110a	0.5430	3.21
101a	-4.9535	111a	0.5906	1.38
101a	-4.9535	113a	0.8403	6.06
101a	-4.9535	114a	0.9258	1.63
101a	-4.9535	115a	0.9467	6.5
101a	-4.9535	116a	0.9786	17.56
101a	-4.9535	117a	1.0130	22.19
101a	-4.9535	118a	1.1045	2.29

67 singlet∆E (eV): 5.43Osc. strength : 1.50E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.3585	105a	0.0675	1.68
95a	-6.3585	106a	0.1301	2.8
95a	-6.3585	111a	0.5906	2.2
95a	-6.3585	115a	0.9467	1.35
95a	-6.3585	116a	0.9786	1.13
96a	-6.2536	105a	0.0675	8.16
96a	-6.2536	107a	0.3512	2.77
97a	-6.1593	105a	0.0675	5.05
97a	-6.1593	106a	0.1301	11.61
97a	-6.1593	111a	0.5906	2.15

Warning: Σc²_i < 50 %

68 singlet∆E (eV): 5.45Osc. strength : 4.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	111a	0.5906	1.41
95a	-6.3585	105a	0.0675	4.08
95a	-6.3585	111a	0.5906	3.11
95a	-6.3585	115a	0.9467	1.68
96a	-6.2536	106a	0.1301	1.13
97a	-6.1593	106a	0.1301	8.36
99a	-5.8778	107a	0.3512	3.09
100a	-5.6806	108a	0.4181	1.39
102a	-4.9244	114a	0.9258	4.78
102a	-4.9244	115a	0.9467	16.57

Warning: Σc²_i < 50 %

69 singlet∆E (eV): 5.45Osc. strength : 3.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	111a	0.5906	1.07
95a	-6.3585	105a	0.0675	4.67
95a	-6.3585	111a	0.5906	3.78
95a	-6.3585	115a	0.9467	1.14
95a	-6.3585	116a	0.9786	1.58
96a	-6.2536	106a	0.1301	1.38
97a	-6.1593	106a	0.1301	11.36
99a	-5.8778	107a	0.3512	5.26
100a	-5.6806	107a	0.3512	1.82
100a	-5.6806	111a	0.5906	4.19

Warning: Σc²_i < 50 %

70 singlet∆E (eV): 5.45Osc. strength : 1.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	108a	0.4181	1.61
94a	-6.4243	111a	0.5906	17.09
94a	-6.4243	114a	0.9258	1.8
94a	-6.4243	115a	0.9467	1.12
95a	-6.3585	105a	0.0675	1.79
96a	-6.2536	106a	0.1301	2.1
97a	-6.1593	105a	0.0675	1.57
97a	-6.1593	106a	0.1301	2.61
97a	-6.1593	111a	0.5906	1.04
98a	-5.9730	108a	0.4181	1.73

Warning: Σc²_i < 50 %

71 singlet∆E (eV): 5.46Osc. strength : 1.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	111a	0.5906	5.75
95a	-6.3585	105a	0.0675	1.35
95a	-6.3585	106a	0.1301	1.22
95a	-6.3585	111a	0.5906	1.18
96a	-6.2536	106a	0.1301	2.35
97a	-6.1593	105a	0.0675	1.88
97a	-6.1593	106a	0.1301	5.31
98a	-5.9730	109a	0.4383	1.69
98a	-5.9730	111a	0.5906	1.26
99a	-5.8778	106a	0.1301	3.33

Warning: Σc²_i < 50 %

72 singlet∆E (eV): 5.47Osc. strength : 1.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.6806	111a	0.5906	2.01
101a	-4.9535	110a	0.5430	1.02
101a	-4.9535	111a	0.5906	1.66
101a	-4.9535	112a	0.7550	1.52
101a	-4.9535	113a	0.8403	19.49
101a	-4.9535	114a	0.9258	3.36
101a	-4.9535	115a	0.9467	8.49
101a	-4.9535	116a	0.9786	22.15
101a	-4.9535	117a	1.0130	14.31
101a	-4.9535	119a	1.1605	5.8

73 singlet∆E (eV): 5.49Osc. strength : 1.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.2536	105a	0.0675	2.14
96a	-6.2536	106a	0.1301	2.55
97a	-6.1593	106a	0.1301	2.78
98a	-5.9730	106a	0.1301	1.14
98a	-5.9730	109a	0.4383	1.82
99a	-5.8778	106a	0.1301	1.05
100a	-5.6806	107a	0.3512	4.89
100a	-5.6806	108a	0.4181	13.58
103a	-4.9158	113a	0.8403	2.19
103a	-4.9158	116a	0.9786	2.25

Warning: Σc²_i < 50 %

74 singlet∆E (eV): 5.51Osc. strength : 1.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-5.6806	108a	0.4181	1.14
100a	-5.6806	110a	0.5430	3.43
100a	-5.6806	111a	0.5906	2.54
102a	-4.9244	121a	1.3615	2.2
103a	-4.9158	119a	1.1605	11.35
103a	-4.9158	120a	1.1966	27.25
103a	-4.9158	121a	1.3615	8.06
103a	-4.9158	125a	1.6943	1.79
103a	-4.9158	127a	1.8923	1.28
104a	-4.5995	120a	1.1966	1.85

75 singlet∆E (eV): 5.52Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	107a	0.3512	1.46
94a	-6.4243	111a	0.5906	7.24
94a	-6.4243	112a	0.7550	1.06
94a	-6.4243	114a	0.9258	1.46
96a	-6.2536	105a	0.0675	1.14
97a	-6.1593	106a	0.1301	2.9
97a	-6.1593	107a	0.3512	1.28
97a	-6.1593	111a	0.5906	5.95
99a	-5.8778	106a	0.1301	1.28
99a	-5.8778	108a	0.4181	1.93

Warning: Σc²_i < 50 %

76 singlet∆E (eV): 5.53Osc. strength : 5.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.9244	113a	0.8403	3.42
102a	-4.9244	114a	0.9258	10.4
102a	-4.9244	115a	0.9467	2.08
102a	-4.9244	116a	0.9786	13.78
102a	-4.9244	119a	1.1605	30.76
102a	-4.9244	120a	1.1966	2.25
102a	-4.9244	121a	1.3615	14.08
102a	-4.9244	123a	1.5797	2.16
102a	-4.9244	125a	1.6943	1.78
102a	-4.9244	126a	1.8093	1.06

77 singlet∆E (eV): 5.54Osc. strength : 7.98E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.3585	106a	0.1301	1.05
96a	-6.2536	105a	0.0675	15.59
97a	-6.1593	105a	0.0675	6.4
97a	-6.1593	106a	0.1301	1.09
98a	-5.9730	109a	0.4383	1.6
99a	-5.8778	106a	0.1301	2.95
99a	-5.8778	107a	0.3512	4.73
99a	-5.8778	108a	0.4181	4.27
99a	-5.8778	111a	0.5906	6.47
100a	-5.6806	107a	0.3512	10.03

78 singlet∆E (eV): 5.55Osc. strength : 1.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.9730	107a	0.3512	1.2
99a	-5.8778	106a	0.1301	1.14
100a	-5.6806	109a	0.4383	23.67
100a	-5.6806	110a	0.5430	1.64
100a	-5.6806	111a	0.5906	3.64
101a	-4.9535	118a	1.1045	1.08
102a	-4.9244	119a	1.1605	3.25
103a	-4.9158	114a	0.9258	2.26
103a	-4.9158	116a	0.9786	2.55
103a	-4.9158	118a	1.1045	2.9

Warning: Σc²_i < 50 %

79 singlet∆E (eV): 5.55Osc. strength : 1.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.2536	105a	0.0675	1.42
98a	-5.9730	106a	0.1301	1.94
99a	-5.8778	107a	0.3512	1.31
99a	-5.8778	108a	0.4181	2.77
99a	-5.8778	111a	0.5906	2.03
100a	-5.6806	106a	0.1301	1.21
100a	-5.6806	107a	0.3512	1
100a	-5.6806	108a	0.4181	2.05
100a	-5.6806	109a	0.4383	14.68
100a	-5.6806	117a	1.0130	1.36

Warning: Σc²_i < 50 %

80 singlet∆E (eV): 5.56Osc. strength : 5.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.2536	105a	0.0675	1.94
97a	-6.1593	105a	0.0675	1.26
99a	-5.8778	107a	0.3512	3.85
99a	-5.8778	108a	0.4181	5.21
99a	-5.8778	111a	0.5906	1.66
100a	-5.6806	108a	0.4181	2.08
100a	-5.6806	109a	0.4383	3.54
100a	-5.6806	111a	0.5906	1.71
101a	-4.9535	115a	0.9467	4.89
101a	-4.9535	117a	1.0130	5.1

Warning: Σc²_i < 50 %

81 singlet∆E (eV): 5.57Osc. strength : 1.09E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.3585	105a	0.0675	1.16
96a	-6.2536	105a	0.0675	5.56
96a	-6.2536	106a	0.1301	1.92
97a	-6.1593	105a	0.0675	2.83
97a	-6.1593	106a	0.1301	3.31
98a	-5.9730	108a	0.4181	1.91
99a	-5.8778	106a	0.1301	2.35
99a	-5.8778	107a	0.3512	9.83
99a	-5.8778	108a	0.4181	11.18
99a	-5.8778	111a	0.5906	1.43

Warning: Σc²_i < 50 %

82 singlet∆E (eV): 5.58Osc. strength : 9.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.2536	106a	0.1301	5.63
96a	-6.2536	107a	0.3512	1.2
97a	-6.1593	107a	0.3512	1.9
98a	-5.9730	107a	0.3512	1.16
98a	-5.9730	109a	0.4383	2.07
99a	-5.8778	107a	0.3512	9.26
99a	-5.8778	108a	0.4181	19.4
99a	-5.8778	111a	0.5906	4.86
100a	-5.6806	109a	0.4383	5.08
100a	-5.6806	110a	0.5430	2.32

83 singlet∆E (eV): 5.58Osc. strength : 4.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	105a	0.0675	1.37
95a	-6.3585	105a	0.0675	2.36
95a	-6.3585	106a	0.1301	2.46
95a	-6.3585	111a	0.5906	1.2
96a	-6.2536	105a	0.0675	1.8
96a	-6.2536	106a	0.1301	5.88
97a	-6.1593	105a	0.0675	10.67
98a	-5.9730	106a	0.1301	2.65
98a	-5.9730	107a	0.3512	3.99
98a	-5.9730	108a	0.4181	2.69

Warning: Σc²_i < 50 %

84 singlet∆E (eV): 5.60Osc. strength : 2.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.3585	105a	0.0675	2.47
96a	-6.2536	105a	0.0675	1.29
96a	-6.2536	106a	0.1301	1.57
97a	-6.1593	105a	0.0675	2.37
97a	-6.1593	107a	0.3512	1.85
98a	-5.9730	108a	0.4181	1.16
99a	-5.8778	107a	0.3512	1.44
99a	-5.8778	110a	0.5430	1.89
99a	-5.8778	111a	0.5906	9.02
100a	-5.6806	106a	0.1301	1.97

Warning: Σc²_i < 50 %

85 singlet∆E (eV): 5.61Osc. strength : 1.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.2536	106a	0.1301	3.62
100a	-5.6806	110a	0.5430	3.25
101a	-4.9535	119a	1.1605	1.05
101a	-4.9535	120a	1.1966	1.6
102a	-4.9244	117a	1.0130	4.6
102a	-4.9244	118a	1.1045	5.57
102a	-4.9244	119a	1.1605	6.67
102a	-4.9244	120a	1.1966	5.8
102a	-4.9244	121a	1.3615	17.17
102a	-4.9244	122a	1.4863	4.97

86 singlet∆E (eV): 5.62Osc. strength : 3.68E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.3585	105a	0.0675	1.92
96a	-6.2536	106a	0.1301	5.25
97a	-6.1593	105a	0.0675	3.28
97a	-6.1593	106a	0.1301	1.04
98a	-5.9730	109a	0.4383	2.78
99a	-5.8778	108a	0.4181	2.46
99a	-5.8778	109a	0.4383	1.4
99a	-5.8778	111a	0.5906	5.62
100a	-5.6806	109a	0.4383	4.93
100a	-5.6806	110a	0.5430	6.45

Warning: Σc²_i < 50 %

87 singlet∆E (eV): 5.63Osc. strength : 2.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.2536	106a	0.1301	1.13
97a	-6.1593	105a	0.0675	1.56
99a	-5.8778	111a	0.5906	2.9
100a	-5.6806	109a	0.4383	1.57
100a	-5.6806	110a	0.5430	1.56
101a	-4.9535	115a	0.9467	1.34
101a	-4.9535	116a	0.9786	3.93
101a	-4.9535	118a	1.1045	3.14
101a	-4.9535	119a	1.1605	23.28
101a	-4.9535	120a	1.1966	12.76

88 singlet∆E (eV): 5.64Osc. strength : 9.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.3585	105a	0.0675	3.21
95a	-6.3585	106a	0.1301	1.72
95a	-6.3585	107a	0.3512	1.13
96a	-6.2536	106a	0.1301	2.49
97a	-6.1593	106a	0.1301	9.83
97a	-6.1593	109a	0.4383	1.34
98a	-5.9730	109a	0.4383	5.16
98a	-5.9730	110a	0.5430	1.27
98a	-5.9730	111a	0.5906	1.38
99a	-5.8778	107a	0.3512	3.63

Warning: Σc²_i < 50 %

89 singlet∆E (eV): 5.65Osc. strength : 7.18E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-6.1593	106a	0.1301	3.56
98a	-5.9730	106a	0.1301	1.54
98a	-5.9730	107a	0.3512	7.82
99a	-5.8778	106a	0.1301	2.72
99a	-5.8778	107a	0.3512	14.71
99a	-5.8778	108a	0.4181	21.61
99a	-5.8778	109a	0.4383	3.85
99a	-5.8778	110a	0.5430	2.05
100a	-5.6806	110a	0.5430	9.2
100a	-5.6806	112a	0.7550	4.74

90 singlet∆E (eV): 5.67Osc. strength : 4.82E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	105a	0.0675	2
94a	-6.4243	105a	0.0675	1.34
95a	-6.3585	105a	0.0675	3.9
95a	-6.3585	106a	0.1301	4.39
96a	-6.2536	105a	0.0675	4.83
97a	-6.1593	106a	0.1301	1.04
97a	-6.1593	111a	0.5906	1.43
98a	-5.9730	107a	0.3512	11.57
98a	-5.9730	108a	0.4181	2.15
98a	-5.9730	111a	0.5906	1.29

Warning: Σc²_i < 50 %

91 singlet∆E (eV): 5.68Osc. strength : 3.66E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.3585	105a	0.0675	2.43
95a	-6.3585	106a	0.1301	3.23
102a	-4.9244	112a	0.7550	3.49
102a	-4.9244	115a	0.9467	2.63
102a	-4.9244	118a	1.1045	10.37
102a	-4.9244	119a	1.1605	6.12
102a	-4.9244	120a	1.1966	40.19
102a	-4.9244	121a	1.3615	3.94
102a	-4.9244	123a	1.5797	4.1
102a	-4.9244	124a	1.6331	2.32

92 singlet∆E (eV): 5.69Osc. strength : 2.15E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	105a	0.0675	1.9
95a	-6.3585	105a	0.0675	4.6
95a	-6.3585	106a	0.1301	1.12
96a	-6.2536	105a	0.0675	3.67
96a	-6.2536	106a	0.1301	8.53
96a	-6.2536	108a	0.4181	1.66
98a	-5.9730	107a	0.3512	5.94
98a	-5.9730	108a	0.4181	8.04
98a	-5.9730	111a	0.5906	1.82
99a	-5.8778	109a	0.4383	13.44

93 singlet∆E (eV): 5.69Osc. strength : 2.38E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	105a	0.0675	1.25
95a	-6.3585	105a	0.0675	6.44
95a	-6.3585	106a	0.1301	20.36
95a	-6.3585	107a	0.3512	1.81
95a	-6.3585	109a	0.4383	3.59
96a	-6.2536	105a	0.0675	6.64
96a	-6.2536	108a	0.4181	1.72
97a	-6.1593	106a	0.1301	1.58
97a	-6.1593	107a	0.3512	1.63
98a	-5.9730	107a	0.3512	4.27

Warning: Σc²_i < 50 %

94 singlet∆E (eV): 5.71Osc. strength : 1.68E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	105a	0.0675	1.1
94a	-6.4243	105a	0.0675	2.47
94a	-6.4243	106a	0.1301	3.9
96a	-6.2536	105a	0.0675	1.74
97a	-6.1593	107a	0.3512	1.5
98a	-5.9730	107a	0.3512	21.51
98a	-5.9730	108a	0.4181	23.84
98a	-5.9730	109a	0.4383	3.26
98a	-5.9730	110a	0.5430	3.43
99a	-5.8778	107a	0.3512	1.91

95 singlet∆E (eV): 5.73Osc. strength : 1.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-5.8778	109a	0.4383	6.12
99a	-5.8778	110a	0.5430	5.52
100a	-5.6806	113a	0.8403	2.08
101a	-4.9535	113a	0.8403	1.73
101a	-4.9535	116a	0.9786	5.35
101a	-4.9535	118a	1.1045	4.45
101a	-4.9535	119a	1.1605	5.71
101a	-4.9535	121a	1.3615	14.48
101a	-4.9535	122a	1.4863	2.88
101a	-4.9535	124a	1.6331	2.04

96 singlet∆E (eV): 5.73Osc. strength : 3.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	105a	0.0675	15.75
94a	-6.4243	106a	0.1301	1.25
94a	-6.4243	107a	0.3512	2.68
95a	-6.3585	105a	0.0675	3.41
96a	-6.2536	106a	0.1301	4.2
96a	-6.2536	108a	0.4181	1.08
96a	-6.2536	109a	0.4383	1.02
97a	-6.1593	107a	0.3512	1.71
97a	-6.1593	108a	0.4181	1.01
98a	-5.9730	107a	0.3512	5.9

Warning: Σc²_i < 50 %

97 singlet∆E (eV): 5.74Osc. strength : 2.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	105a	0.0675	1.15
94a	-6.4243	106a	0.1301	3.71
95a	-6.3585	105a	0.0675	3.01
97a	-6.1593	107a	0.3512	7.74
98a	-5.9730	111a	0.5906	2.1
99a	-5.8778	109a	0.4383	14.87
99a	-5.8778	110a	0.5430	2.28
99a	-5.8778	111a	0.5906	1.8
99a	-5.8778	114a	0.9258	1.25
100a	-5.6806	110a	0.5430	1.21

Warning: Σc²_i < 50 %

98 singlet∆E (eV): 5.75Osc. strength : 2.88E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	105a	0.0675	3.69
97a	-6.1593	107a	0.3512	1.01
97a	-6.1593	108a	0.4181	1.11
98a	-5.9730	108a	0.4181	1.17
98a	-5.9730	109a	0.4383	4.46
99a	-5.8778	109a	0.4383	9.4
99a	-5.8778	111a	0.5906	1.86
100a	-5.6806	115a	0.9467	1.63
101a	-4.9535	116a	0.9786	1.35
101a	-4.9535	121a	1.3615	8.09

Warning: Σc²_i < 50 %

99 singlet∆E (eV): 5.76Osc. strength : 6.51E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	1.05
93a	-6.5847	105a	0.0675	5.36
94a	-6.4243	105a	0.0675	12.69
94a	-6.4243	106a	0.1301	5.84
94a	-6.4243	107a	0.3512	3.5
95a	-6.3585	105a	0.0675	1.51
95a	-6.3585	106a	0.1301	1.03
96a	-6.2536	106a	0.1301	1.53
97a	-6.1593	106a	0.1301	1.48
97a	-6.1593	107a	0.3512	5.91

Warning: Σc²_i < 50 %

100 singlet∆E (eV): 5.76Osc. strength : 2.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	1.78
93a	-6.5847	105a	0.0675	1.14
94a	-6.4243	105a	0.0675	13.67
94a	-6.4243	106a	0.1301	9.23
94a	-6.4243	107a	0.3512	2.79
94a	-6.4243	115a	0.9467	3.23
94a	-6.4243	116a	0.9786	2.04
94a	-6.4243	118a	1.1045	2.13
95a	-6.3585	105a	0.0675	2.62
95a	-6.3585	106a	0.1301	6.81

Warning: Σc²_i < 50 %

101 singlet∆E (eV): 5.77Osc. strength : 9.58E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	105a	0.0675	1.37
102a	-4.9244	120a	1.1966	10.63
102a	-4.9244	121a	1.3615	10.9
102a	-4.9244	122a	1.4863	29
102a	-4.9244	123a	1.5797	16.28
102a	-4.9244	125a	1.6943	6.67
102a	-4.9244	132a	2.3828	1.25

102 singlet∆E (eV): 5.78Osc. strength : 3.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	1.15
93a	-6.5847	105a	0.0675	9.84
93a	-6.5847	111a	0.5906	1.98
94a	-6.4243	106a	0.1301	7.87
94a	-6.4243	107a	0.3512	2.73
94a	-6.4243	115a	0.9467	1.21
96a	-6.2536	106a	0.1301	1.05
96a	-6.2536	107a	0.3512	1.13
96a	-6.2536	108a	0.4181	1.29
97a	-6.1593	106a	0.1301	1.31

Warning: Σc²_i < 50 %

103 singlet∆E (eV): 5.79Osc. strength : 1.17E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	105a	0.0675	2.72
94a	-6.4243	106a	0.1301	2.28
95a	-6.3585	105a	0.0675	1.69
96a	-6.2536	108a	0.4181	1.19
97a	-6.1593	109a	0.4383	1.01
97a	-6.1593	110a	0.5430	1.82
97a	-6.1593	111a	0.5906	4.72
97a	-6.1593	115a	0.9467	1.18
98a	-5.9730	109a	0.4383	1.03
98a	-5.9730	110a	0.5430	3.06

Warning: Σc²_i < 50 %

104 singlet∆E (eV): 5.80Osc. strength : 6.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.3585	105a	0.0675	1.6
97a	-6.1593	111a	0.5906	2.04
98a	-5.9730	111a	0.5906	2.08
99a	-5.8778	110a	0.5430	2.95
101a	-4.9535	119a	1.1605	1.16
101a	-4.9535	121a	1.3615	9.74
101a	-4.9535	123a	1.5797	2.77
102a	-4.9244	122a	1.4863	1.22
103a	-4.9158	121a	1.3615	6.31
103a	-4.9158	122a	1.4863	2.19

Warning: Σc²_i < 50 %

105 singlet∆E (eV): 5.81Osc. strength : 9.36E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	1.24
93a	-6.5847	106a	0.1301	1.09
94a	-6.4243	105a	0.0675	2.75
94a	-6.4243	116a	0.9786	1.06
95a	-6.3585	105a	0.0675	8.43
95a	-6.3585	106a	0.1301	1.37
95a	-6.3585	111a	0.5906	4.03
95a	-6.3585	116a	0.9786	1.43
97a	-6.1593	106a	0.1301	1.96
97a	-6.1593	107a	0.3512	1.86

Warning: Σc²_i < 50 %

106 singlet∆E (eV): 5.82Osc. strength : 5.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	105a	0.0675	1.2
94a	-6.4243	105a	0.0675	1.75
94a	-6.4243	106a	0.1301	1.62
94a	-6.4243	108a	0.4181	1.01
94a	-6.4243	111a	0.5906	2.51
95a	-6.3585	106a	0.1301	1.77
95a	-6.3585	118a	1.1045	1.09
97a	-6.1593	107a	0.3512	2.87
97a	-6.1593	108a	0.4181	1.6
98a	-5.9730	108a	0.4181	1.03

Warning: Σc²_i < 50 %

107 singlet∆E (eV): 5.83Osc. strength : 2.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	1.5
94a	-6.4243	105a	0.0675	3.8
95a	-6.3585	105a	0.0675	3.34
95a	-6.3585	106a	0.1301	3.65
95a	-6.3585	111a	0.5906	2.32
95a	-6.3585	114a	0.9258	1.55
95a	-6.3585	118a	1.1045	1.04
96a	-6.2536	106a	0.1301	2.2
97a	-6.1593	108a	0.4181	1.52
98a	-5.9730	110a	0.5430	4.27

Warning: Σc²_i < 50 %

108 singlet∆E (eV): 5.83Osc. strength : 6.59E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	111a	0.5906	1.34
93a	-6.5847	105a	0.0675	2.56
94a	-6.4243	106a	0.1301	1.12
95a	-6.3585	105a	0.0675	1.99
95a	-6.3585	114a	0.9258	1.74
95a	-6.3585	118a	1.1045	1.22
96a	-6.2536	107a	0.3512	1.04
96a	-6.2536	108a	0.4181	2.11
97a	-6.1593	108a	0.4181	3
97a	-6.1593	111a	0.5906	3.85

Warning: Σc²_i < 50 %

109 singlet∆E (eV): 5.84Osc. strength : 1.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	2.69
93a	-6.5847	105a	0.0675	2.17
93a	-6.5847	106a	0.1301	1.94
94a	-6.4243	105a	0.0675	1.26
94a	-6.4243	111a	0.5906	1.49
94a	-6.4243	115a	0.9467	3.34
94a	-6.4243	116a	0.9786	2.7
94a	-6.4243	118a	1.1045	2.54
95a	-6.3585	105a	0.0675	3.8
95a	-6.3585	106a	0.1301	1.93

Warning: Σc²_i < 50 %

110 singlet∆E (eV): 5.85Osc. strength : 4.54E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	106a	0.1301	4.36
93a	-6.5847	115a	0.9467	1.15
94a	-6.4243	105a	0.0675	2.01
96a	-6.2536	111a	0.5906	1.09
97a	-6.1593	107a	0.3512	4.48
97a	-6.1593	108a	0.4181	2.29
97a	-6.1593	109a	0.4383	2.25
98a	-5.9730	107a	0.3512	1
98a	-5.9730	109a	0.4383	1.5
98a	-5.9730	110a	0.5430	2.07

Warning: Σc²_i < 50 %

111 singlet∆E (eV): 5.86Osc. strength : 6.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-5.9730	110a	0.5430	1.38
100a	-5.6806	114a	0.9258	1
100a	-5.6806	115a	0.9467	2.63
101a	-4.9535	122a	1.4863	2.39
101a	-4.9535	123a	1.5797	3.58
102a	-4.9244	119a	1.1605	1.38
102a	-4.9244	122a	1.4863	5.47
102a	-4.9244	123a	1.5797	3.14
102a	-4.9244	124a	1.6331	6.54
102a	-4.9244	125a	1.6943	1.12

Warning: Σc²_i < 50 %

112 singlet∆E (eV): 5.87Osc. strength : 7.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.2536	106a	0.1301	1.05
97a	-6.1593	106a	0.1301	2.89
97a	-6.1593	107a	0.3512	1.87
97a	-6.1593	108a	0.4181	1.37
98a	-5.9730	109a	0.4383	4.56
98a	-5.9730	110a	0.5430	26.74
98a	-5.9730	111a	0.5906	1.46
100a	-5.6806	112a	0.7550	4.86
100a	-5.6806	115a	0.9467	1.51
101a	-4.9535	117a	1.0130	1.29

Warning: Σc²_i < 50 %

113 singlet∆E (eV): 5.88Osc. strength : 1.62E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	106a	0.1301	1.94
96a	-6.2536	110a	0.5430	2.01
98a	-5.9730	110a	0.5430	6.09
98a	-5.9730	111a	0.5906	2.94
99a	-5.8778	107a	0.3512	1.47
100a	-5.6806	112a	0.7550	6.61
100a	-5.6806	113a	0.8403	13.93
100a	-5.6806	115a	0.9467	1.04
101a	-4.9535	114a	0.9258	1.06
101a	-4.9535	117a	1.0130	2.07

Warning: Σc²_i < 50 %

114 singlet∆E (eV): 5.88Osc. strength : 1.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	1.17
93a	-6.5847	105a	0.0675	1.05
93a	-6.5847	106a	0.1301	7.64
96a	-6.2536	109a	0.4383	2.17
97a	-6.1593	107a	0.3512	2.54
97a	-6.1593	109a	0.4383	3.5
98a	-5.9730	111a	0.5906	2.77
98a	-5.9730	115a	0.9467	1.16
99a	-5.8778	109a	0.4383	3.9
99a	-5.8778	110a	0.5430	1.95

Warning: Σc²_i < 50 %

115 singlet∆E (eV): 5.89Osc. strength : 2.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	2.07
93a	-6.5847	105a	0.0675	1.13
93a	-6.5847	106a	0.1301	1.13
94a	-6.4243	106a	0.1301	2.42
94a	-6.4243	118a	1.1045	1.67
95a	-6.3585	114a	0.9258	1.18
95a	-6.3585	117a	1.0130	1.13
95a	-6.3585	118a	1.1045	1.28
96a	-6.2536	107a	0.3512	1.32
97a	-6.1593	107a	0.3512	3.92

Warning: Σc²_i < 50 %

116 singlet∆E (eV): 5.90Osc. strength : 2.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	3.83
92a	-6.6882	106a	0.1301	2.55
92a	-6.6882	115a	0.9467	2.02
92a	-6.6882	116a	0.9786	1.07
93a	-6.5847	118a	1.1045	1.1
94a	-6.4243	105a	0.0675	1.48
95a	-6.3585	118a	1.1045	1.09
96a	-6.2536	107a	0.3512	7.57
96a	-6.2536	108a	0.4181	3.08
97a	-6.1593	108a	0.4181	7.84

Warning: Σc²_i < 50 %

117 singlet∆E (eV): 5.91Osc. strength : 9.29E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	111a	0.5906	1.88
92a	-6.6882	115a	0.9467	1.38
93a	-6.5847	106a	0.1301	1.03
94a	-6.4243	105a	0.0675	4.21
94a	-6.4243	106a	0.1301	8.24
94a	-6.4243	115a	0.9467	2.08
94a	-6.4243	116a	0.9786	1.96
94a	-6.4243	118a	1.1045	2.51
96a	-6.2536	106a	0.1301	1.66
96a	-6.2536	107a	0.3512	4.73

Warning: Σc²_i < 50 %

118 singlet∆E (eV): 5.91Osc. strength : 6.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	7.46
95a	-6.3585	105a	0.0675	1.29
95a	-6.3585	114a	0.9258	2.91
95a	-6.3585	115a	0.9467	2.68
95a	-6.3585	117a	1.0130	1.7
95a	-6.3585	118a	1.1045	5.02
95a	-6.3585	120a	1.1966	1.58
95a	-6.3585	121a	1.3615	1.31
97a	-6.1593	108a	0.4181	5.96
97a	-6.1593	109a	0.4383	1.23

Warning: Σc²_i < 50 %

119 singlet∆E (eV): 5.92Osc. strength : 3.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	8.06
96a	-6.2536	108a	0.4181	2.32
97a	-6.1593	108a	0.4181	3.04
97a	-6.1593	109a	0.4383	1.81
97a	-6.1593	116a	0.9786	1.08
98a	-5.9730	111a	0.5906	1.42
99a	-5.8778	112a	0.7550	1.19
100a	-5.6806	113a	0.8403	6.93
100a	-5.6806	115a	0.9467	5.28
101a	-4.9535	119a	1.1605	3.21

Warning: Σc²_i < 50 %

120 singlet∆E (eV): 5.93Osc. strength : 2.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	105a	0.0675	6.3
93a	-6.5847	106a	0.1301	2.98
96a	-6.2536	107a	0.3512	1.85
96a	-6.2536	108a	0.4181	4.93
97a	-6.1593	107a	0.3512	2.89
97a	-6.1593	108a	0.4181	2.31
97a	-6.1593	111a	0.5906	1.37
98a	-5.9730	109a	0.4383	2.02
98a	-5.9730	111a	0.5906	3.44
98a	-5.9730	114a	0.9258	1.81

Warning: Σc²_i < 50 %

121 singlet∆E (eV): 5.95Osc. strength : 2.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	105a	0.0675	1.02
96a	-6.2536	106a	0.1301	2.85
96a	-6.2536	107a	0.3512	1.08
96a	-6.2536	111a	0.5906	1.66
97a	-6.1593	107a	0.3512	3.87
97a	-6.1593	108a	0.4181	9.39
97a	-6.1593	109a	0.4383	2.86
97a	-6.1593	110a	0.5430	3.55
98a	-5.9730	112a	0.7550	1.08
99a	-5.8778	111a	0.5906	1.5

Warning: Σc²_i < 50 %

122 singlet∆E (eV): 5.95Osc. strength : 5.97E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	3.34
93a	-6.5847	105a	0.0675	2.4
93a	-6.5847	106a	0.1301	2
94a	-6.4243	106a	0.1301	1.07
95a	-6.3585	105a	0.0675	1.26
95a	-6.3585	115a	0.9467	1.17
96a	-6.2536	107a	0.3512	1.34
96a	-6.2536	108a	0.4181	5.32
97a	-6.1593	107a	0.3512	8.82
97a	-6.1593	109a	0.4383	1.26

Warning: Σc²_i < 50 %

123 singlet∆E (eV): 5.95Osc. strength : 2.87E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	4.01
93a	-6.5847	106a	0.1301	3.67
94a	-6.4243	105a	0.0675	5.47
94a	-6.4243	106a	0.1301	2
94a	-6.4243	115a	0.9467	1.67
94a	-6.4243	116a	0.9786	1.08
95a	-6.3585	106a	0.1301	2.29
96a	-6.2536	106a	0.1301	1.71
96a	-6.2536	107a	0.3512	19.51
96a	-6.2536	108a	0.4181	2.7

Warning: Σc²_i < 50 %

124 singlet∆E (eV): 5.96Osc. strength : 7.12E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	111a	0.5906	1.29
92a	-6.6882	115a	0.9467	1.35
93a	-6.5847	105a	0.0675	1.24
93a	-6.5847	106a	0.1301	1.69
93a	-6.5847	118a	1.1045	1.37
96a	-6.2536	108a	0.4181	9.29
97a	-6.1593	108a	0.4181	1.07
97a	-6.1593	109a	0.4383	3.32
98a	-5.9730	114a	0.9258	1.51
98a	-5.9730	118a	1.1045	1.6

Warning: Σc²_i < 50 %

125 singlet∆E (eV): 5.97Osc. strength : 2.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	111a	0.5906	2.22
93a	-6.5847	105a	0.0675	1.11
93a	-6.5847	106a	0.1301	1.31
94a	-6.4243	105a	0.0675	1.82
97a	-6.1593	107a	0.3512	3.63
97a	-6.1593	108a	0.4181	3.65
97a	-6.1593	110a	0.5430	1.15
98a	-5.9730	111a	0.5906	1.06
99a	-5.8778	114a	0.9258	2.8
99a	-5.8778	115a	0.9467	1.28

Warning: Σc²_i < 50 %

126 singlet∆E (eV): 5.97Osc. strength : 8.76E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	3.66
92a	-6.6882	116a	0.9786	1.9
92a	-6.6882	118a	1.1045	2.63
94a	-6.4243	105a	0.0675	2.96
94a	-6.4243	106a	0.1301	1.2
94a	-6.4243	115a	0.9467	2.75
95a	-6.3585	105a	0.0675	6.52
95a	-6.3585	106a	0.1301	2.06
95a	-6.3585	108a	0.4181	1.12
95a	-6.3585	110a	0.5430	1.55

Warning: Σc²_i < 50 %

127 singlet∆E (eV): 5.98Osc. strength : 1.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	111a	0.5906	1.03
93a	-6.5847	105a	0.0675	1.13
93a	-6.5847	106a	0.1301	8.09
94a	-6.4243	105a	0.0675	1.05
96a	-6.2536	108a	0.4181	2.83
96a	-6.2536	109a	0.4383	1.41
97a	-6.1593	109a	0.4383	6.11
99a	-5.8778	113a	0.8403	1.13
100a	-5.6806	117a	1.0130	1.86
100a	-5.6806	118a	1.1045	1.59

Warning: Σc²_i < 50 %

128 singlet∆E (eV): 5.99Osc. strength : 1.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	16.09
92a	-6.6882	106a	0.1301	1.63
92a	-6.6882	111a	0.5906	3.38
93a	-6.5847	106a	0.1301	3.09
95a	-6.3585	105a	0.0675	2.29
95a	-6.3585	108a	0.4181	1.74
95a	-6.3585	111a	0.5906	2.64
96a	-6.2536	111a	0.5906	3.84
97a	-6.1593	107a	0.3512	2.39
97a	-6.1593	109a	0.4383	2.88

Warning: Σc²_i < 50 %

129 singlet∆E (eV): 5.99Osc. strength : 7.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	1.03
93a	-6.5847	105a	0.0675	1.46
93a	-6.5847	106a	0.1301	2.27
95a	-6.3585	107a	0.3512	1.28
96a	-6.2536	108a	0.4181	10.27
96a	-6.2536	109a	0.4383	1.15
96a	-6.2536	111a	0.5906	2.24
97a	-6.1593	110a	0.5430	29.59
97a	-6.1593	113a	0.8403	1.26
98a	-5.9730	106a	0.1301	1.16

130 singlet∆E (eV): 6.00Osc. strength : 9.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	1.05
93a	-6.5847	106a	0.1301	3.34
96a	-6.2536	106a	0.1301	3.3
96a	-6.2536	107a	0.3512	5.08
97a	-6.1593	106a	0.1301	1.98
97a	-6.1593	107a	0.3512	1.19
97a	-6.1593	108a	0.4181	1.32
97a	-6.1593	109a	0.4383	5.14
98a	-5.9730	111a	0.5906	2.41
98a	-5.9730	112a	0.7550	1.33

Warning: Σc²_i < 50 %

131 singlet∆E (eV): 6.01Osc. strength : 1.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	6.58
93a	-6.5847	106a	0.1301	7.04
95a	-6.3585	106a	0.1301	3.36
95a	-6.3585	107a	0.3512	2.74
96a	-6.2536	106a	0.1301	1
96a	-6.2536	107a	0.3512	1.29
96a	-6.2536	108a	0.4181	5
96a	-6.2536	109a	0.4383	5.43
97a	-6.1593	109a	0.4383	5.44
97a	-6.1593	110a	0.5430	3.41

Warning: Σc²_i < 50 %

132 singlet∆E (eV): 6.02Osc. strength : 6.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	3.48
92a	-6.6882	106a	0.1301	1.83
93a	-6.5847	106a	0.1301	4.03
95a	-6.3585	106a	0.1301	1.18
95a	-6.3585	107a	0.3512	2.88
96a	-6.2536	108a	0.4181	1.24
96a	-6.2536	110a	0.5430	6.43
97a	-6.1593	109a	0.4383	1.53
97a	-6.1593	110a	0.5430	1.58
99a	-5.8778	112a	0.7550	1.05

Warning: Σc²_i < 50 %

133 singlet∆E (eV): 6.03Osc. strength : 8.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	105a	0.0675	1.22
92a	-6.6882	105a	0.0675	12.24
92a	-6.6882	106a	0.1301	2.26
92a	-6.6882	111a	0.5906	1.01
92a	-6.6882	115a	0.9467	1.11
95a	-6.3585	106a	0.1301	2.4
95a	-6.3585	107a	0.3512	3.36
96a	-6.2536	107a	0.3512	1.15
96a	-6.2536	108a	0.4181	2.44
96a	-6.2536	110a	0.5430	3.77

Warning: Σc²_i < 50 %

134 singlet∆E (eV): 6.03Osc. strength : 1.00E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	1.84
93a	-6.5847	105a	0.0675	1.31
93a	-6.5847	106a	0.1301	1.88
94a	-6.4243	107a	0.3512	1.9
95a	-6.3585	108a	0.4181	1.8
96a	-6.2536	109a	0.4383	9.98
96a	-6.2536	111a	0.5906	1.08
96a	-6.2536	112a	0.7550	1.14
97a	-6.1593	107a	0.3512	1.33
97a	-6.1593	108a	0.4181	4.58

Warning: Σc²_i < 50 %

135 singlet∆E (eV): 6.04Osc. strength : 4.95E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	1.28
95a	-6.3585	107a	0.3512	1.06
96a	-6.2536	106a	0.1301	1
96a	-6.2536	107a	0.3512	3.27
96a	-6.2536	108a	0.4181	1.76
98a	-5.9730	112a	0.7550	5.76
98a	-5.9730	116a	0.9786	1.76
98a	-5.9730	117a	1.0130	2.23
99a	-5.8778	112a	0.7550	2.8
99a	-5.8778	113a	0.8403	2.07

Warning: Σc²_i < 50 %

136 singlet∆E (eV): 6.05Osc. strength : 3.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	6.59
93a	-6.5847	105a	0.0675	1.48
94a	-6.4243	107a	0.3512	1.28
95a	-6.3585	107a	0.3512	5.43
96a	-6.2536	106a	0.1301	1.3
96a	-6.2536	107a	0.3512	1.61
96a	-6.2536	108a	0.4181	5.11
96a	-6.2536	109a	0.4383	2.7
96a	-6.2536	111a	0.5906	1.04
97a	-6.1593	110a	0.5430	3.11

Warning: Σc²_i < 50 %

137 singlet∆E (eV): 6.06Osc. strength : 1.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.3585	107a	0.3512	1.71
95a	-6.3585	108a	0.4181	1.8
96a	-6.2536	110a	0.5430	5.88
96a	-6.2536	111a	0.5906	11.29
96a	-6.2536	117a	1.0130	1.02
97a	-6.1593	109a	0.4383	1.95
98a	-5.9730	115a	0.9467	3.1
98a	-5.9730	118a	1.1045	1.64
99a	-5.8778	113a	0.8403	4.41
99a	-5.8778	114a	0.9258	1.41

Warning: Σc²_i < 50 %

138 singlet∆E (eV): 6.07Osc. strength : 2.08E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	1.21
93a	-6.5847	106a	0.1301	1.64
95a	-6.3585	107a	0.3512	4.69
96a	-6.2536	107a	0.3512	3.43
96a	-6.2536	108a	0.4181	4.05
96a	-6.2536	109a	0.4383	5.65
96a	-6.2536	110a	0.5430	8.18
97a	-6.1593	109a	0.4383	9.74
97a	-6.1593	110a	0.5430	1.41
97a	-6.1593	114a	0.9258	1.89

Warning: Σc²_i < 50 %

139 singlet∆E (eV): 6.08Osc. strength : 5.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.3585	107a	0.3512	1.14
96a	-6.2536	110a	0.5430	1.41
97a	-6.1593	107a	0.3512	1.5
97a	-6.1593	108a	0.4181	1.55
97a	-6.1593	110a	0.5430	2.73
99a	-5.8778	112a	0.7550	18.07
99a	-5.8778	113a	0.8403	1.73
99a	-5.8778	114a	0.9258	1.14
100a	-5.6806	112a	0.7550	2.23
100a	-5.6806	113a	0.8403	1.55

Warning: Σc²_i < 50 %

140 singlet∆E (eV): 6.08Osc. strength : 9.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	105a	0.0675	2.2
93a	-6.5847	105a	0.0675	4.01
96a	-6.2536	108a	0.4181	2.18
96a	-6.2536	109a	0.4383	2.35
97a	-6.1593	109a	0.4383	1.99
97a	-6.1593	110a	0.5430	1.69
98a	-5.9730	112a	0.7550	2.28
98a	-5.9730	115a	0.9467	1.09
99a	-5.8778	113a	0.8403	1.22
99a	-5.8778	114a	0.9258	1.04

Warning: Σc²_i < 50 %

141 singlet∆E (eV): 6.09Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	105a	0.0675	1.51
92a	-6.6882	105a	0.0675	4.59
92a	-6.6882	116a	0.9786	1.16
93a	-6.5847	105a	0.0675	3.44
93a	-6.5847	106a	0.1301	1.14
94a	-6.4243	106a	0.1301	1.52
95a	-6.3585	107a	0.3512	8.53
95a	-6.3585	108a	0.4181	9.28
96a	-6.2536	108a	0.4181	1.54
96a	-6.2536	109a	0.4383	2.93

Warning: Σc²_i < 50 %

142 singlet∆E (eV): 6.09Osc. strength : 1.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	2.38
92a	-6.6882	106a	0.1301	2.43
92a	-6.6882	115a	0.9467	1.47
95a	-6.3585	107a	0.3512	1.07
95a	-6.3585	118a	1.1045	1.02
98a	-5.9730	112a	0.7550	3.46
98a	-5.9730	116a	0.9786	3.1
99a	-5.8778	112a	0.7550	2.44
99a	-5.8778	115a	0.9467	3.27
100a	-5.6806	116a	0.9786	1.76

Warning: Σc²_i < 50 %

143 singlet∆E (eV): 6.10Osc. strength : 6.08E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	1.67
92a	-6.6882	106a	0.1301	2.52
92a	-6.6882	111a	0.5906	2.34
95a	-6.3585	108a	0.4181	2.73
95a	-6.3585	109a	0.4383	1.56
96a	-6.2536	107a	0.3512	1.87
96a	-6.2536	109a	0.4383	1.95
96a	-6.2536	110a	0.5430	8.78
97a	-6.1593	118a	1.1045	1.47
98a	-5.9730	116a	0.9786	1.34

Warning: Σc²_i < 50 %

144 singlet∆E (eV): 6.10Osc. strength : 9.64E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	105a	0.0675	1.84
92a	-6.6882	106a	0.1301	4.53
92a	-6.6882	108a	0.4181	1.36
93a	-6.5847	105a	0.0675	1.37
95a	-6.3585	107a	0.3512	4.48
95a	-6.3585	108a	0.4181	21.28
96a	-6.2536	107a	0.3512	3.64
96a	-6.2536	109a	0.4383	3.52
96a	-6.2536	110a	0.5430	1.48
97a	-6.1593	107a	0.3512	1.29

Warning: Σc²_i < 50 %

145 singlet∆E (eV): 6.11Osc. strength : 3.35E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
95a	-6.3585	108a	0.4181	1.16
98a	-5.9730	112a	0.7550	4.61
101a	-4.9535	122a	1.4863	33.08
101a	-4.9535	123a	1.5797	2.11
101a	-4.9535	124a	1.6331	6.34
101a	-4.9535	125a	1.6943	18.49
101a	-4.9535	126a	1.8093	2.08
101a	-4.9535	127a	1.8923	1.27
103a	-4.9158	124a	1.6331	1.19
104a	-4.5995	128a	2.0619	4.46

146 singlet∆E (eV): 6.12Osc. strength : 7.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	111a	0.5906	1.89
93a	-6.5847	109a	0.4383	1.28
93a	-6.5847	111a	0.5906	1.03
95a	-6.3585	107a	0.3512	4.54
95a	-6.3585	108a	0.4181	1.48
96a	-6.2536	109a	0.4383	6.69
97a	-6.1593	110a	0.5430	3.98
98a	-5.9730	116a	0.9786	2.1
99a	-5.8778	113a	0.8403	2.66
99a	-5.8778	115a	0.9467	3.21

Warning: Σc²_i < 50 %

147 singlet∆E (eV): 6.12Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	111a	0.5906	1.23
94a	-6.4243	106a	0.1301	1.98
96a	-6.2536	110a	0.5430	1.23
97a	-6.1593	109a	0.4383	1.94
97a	-6.1593	110a	0.5430	2.04
98a	-5.9730	112a	0.7550	15.2
98a	-5.9730	113a	0.8403	3.23
98a	-5.9730	116a	0.9786	1.75
98a	-5.9730	120a	1.1966	1.45
99a	-5.8778	113a	0.8403	6.32

Warning: Σc²_i < 50 %

148 singlet∆E (eV): 6.13Osc. strength : 1.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-4.9244	121a	1.3615	8.25
102a	-4.9244	122a	1.4863	10.1
102a	-4.9244	123a	1.5797	1.33
102a	-4.9244	124a	1.6331	5.33
102a	-4.9244	125a	1.6943	6.07
102a	-4.9244	126a	1.8093	53.18
102a	-4.9244	127a	1.8923	3.08
102a	-4.9244	132a	2.3828	1.17

149 singlet∆E (eV): 6.13Osc. strength : 2.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	106a	0.1301	1.76
92a	-6.6882	106a	0.1301	1.21
92a	-6.6882	111a	0.5906	5.09
93a	-6.5847	105a	0.0675	2.55
93a	-6.5847	109a	0.4383	3.3
93a	-6.5847	111a	0.5906	3.57
93a	-6.5847	114a	0.9258	1.49
94a	-6.4243	106a	0.1301	1.34
95a	-6.3585	106a	0.1301	1.31
95a	-6.3585	107a	0.3512	6.68

Warning: Σc²_i < 50 %

150 singlet∆E (eV): 6.14Osc. strength : 6.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
96a	-6.2536	111a	0.5906	2.1
98a	-5.9730	112a	0.7550	1.86
101a	-4.9535	118a	1.1045	1.39
101a	-4.9535	121a	1.3615	5.61
101a	-4.9535	123a	1.5797	16.02
101a	-4.9535	126a	1.8093	46.99
101a	-4.9535	127a	1.8923	4.06
101a	-4.9535	136a	2.6815	1.02

151 singlet∆E (eV): 6.14Osc. strength : 7.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	1.16
95a	-6.3585	108a	0.4181	10.15
95a	-6.3585	115a	0.9467	1.22
96a	-6.2536	111a	0.5906	9.87
97a	-6.1593	109a	0.4383	1.01
97a	-6.1593	111a	0.5906	1.5
97a	-6.1593	115a	0.9467	2.49
98a	-5.9730	112a	0.7550	3.53
98a	-5.9730	113a	0.8403	6.15
98a	-5.9730	114a	0.9258	3.1

Warning: Σc²_i < 50 %

152 singlet∆E (eV): 6.16Osc. strength : 1.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	105a	0.0675	2.18
91a	-6.9891	106a	0.1301	4.14
93a	-6.5847	109a	0.4383	3.85
94a	-6.4243	106a	0.1301	7.52
94a	-6.4243	107a	0.3512	14.39
94a	-6.4243	110a	0.5430	1.12
94a	-6.4243	112a	0.7550	2.69
95a	-6.3585	107a	0.3512	5.54
95a	-6.3585	108a	0.4181	10.76
97a	-6.1593	110a	0.5430	1.25

153 singlet∆E (eV): 6.16Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	2.3
94a	-6.4243	107a	0.3512	2.11
95a	-6.3585	108a	0.4181	2.8
96a	-6.2536	107a	0.3512	1.25
96a	-6.2536	109a	0.4383	9.68
96a	-6.2536	110a	0.5430	19.79
96a	-6.2536	111a	0.5906	6.03
96a	-6.2536	112a	0.7550	2.04
97a	-6.1593	110a	0.5430	1.53
97a	-6.1593	112a	0.7550	1.09

Warning: Σc²_i < 50 %

154 singlet∆E (eV): 6.17Osc. strength : 4.71E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	105a	0.0675	1.35
92a	-6.6882	106a	0.1301	6.35
92a	-6.6882	111a	0.5906	2.74
94a	-6.4243	107a	0.3512	13.28
94a	-6.4243	108a	0.4181	7.47
94a	-6.4243	111a	0.5906	3.23
95a	-6.3585	106a	0.1301	3.17
95a	-6.3585	107a	0.3512	5.84
95a	-6.3585	108a	0.4181	4.71
95a	-6.3585	109a	0.4383	2.71

155 singlet∆E (eV): 6.18Osc. strength : 5.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	105a	0.0675	1.37
93a	-6.5847	106a	0.1301	1.42
93a	-6.5847	111a	0.5906	1.93
94a	-6.4243	106a	0.1301	1.04
94a	-6.4243	107a	0.3512	4.31
94a	-6.4243	109a	0.4383	1.11
94a	-6.4243	110a	0.5430	1.24
95a	-6.3585	107a	0.3512	1.27
95a	-6.3585	109a	0.4383	2.24
96a	-6.2536	116a	0.9786	1.17

Warning: Σc²_i < 50 %

156 singlet∆E (eV): 6.19Osc. strength : 1.93E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	107a	0.3512	2.46
98a	-5.9730	113a	0.8403	5.55
98a	-5.9730	115a	0.9467	2.35
98a	-5.9730	116a	0.9786	1.47
99a	-5.8778	113a	0.8403	4.03
99a	-5.8778	114a	0.9258	1.64
99a	-5.8778	116a	0.9786	1.69
100a	-5.6806	117a	1.0130	1.93
100a	-5.6806	118a	1.1045	2.99
100a	-5.6806	119a	1.1605	3.41

Warning: Σc²_i < 50 %

157 singlet∆E (eV): 6.19Osc. strength : 7.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	111a	0.5906	1.63
93a	-6.5847	105a	0.0675	1.39
93a	-6.5847	106a	0.1301	2.28
93a	-6.5847	111a	0.5906	2.78
94a	-6.4243	107a	0.3512	3.17
95a	-6.3585	109a	0.4383	1.22
96a	-6.2536	110a	0.5430	2.04
96a	-6.2536	111a	0.5906	1.17
98a	-5.9730	113a	0.8403	2.2
98a	-5.9730	115a	0.9467	2.43

Warning: Σc²_i < 50 %

158 singlet∆E (eV): 6.20Osc. strength : 8.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	1.36
92a	-6.6882	111a	0.5906	1.75
94a	-6.4243	106a	0.1301	1.54
94a	-6.4243	108a	0.4181	47.51
94a	-6.4243	111a	0.5906	1.56
94a	-6.4243	112a	0.7550	1.3
95a	-6.3585	106a	0.1301	1.38
95a	-6.3585	108a	0.4181	2.96
95a	-6.3585	110a	0.5430	2.29
95a	-6.3585	112a	0.7550	1.31

159 singlet∆E (eV): 6.20Osc. strength : 2.39E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	107a	0.3512	1.48
92a	-6.6882	111a	0.5906	3.09
93a	-6.5847	107a	0.3512	1.44
94a	-6.4243	107a	0.3512	2.21
94a	-6.4243	108a	0.4181	1.22
95a	-6.3585	109a	0.4383	3.93
96a	-6.2536	107a	0.3512	1.16
96a	-6.2536	108a	0.4181	1.52
96a	-6.2536	110a	0.5430	2.67
96a	-6.2536	111a	0.5906	2.81

Warning: Σc²_i < 50 %

160 singlet∆E (eV): 6.21Osc. strength : 5.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	105a	0.0675	1.06
91a	-6.9891	106a	0.1301	1.08
93a	-6.5847	109a	0.4383	2.4
95a	-6.3585	108a	0.4181	1.05
95a	-6.3585	109a	0.4383	7.43
95a	-6.3585	110a	0.5430	1.66
95a	-6.3585	113a	0.8403	1.09
97a	-6.1593	115a	0.9467	1.13
98a	-5.9730	114a	0.9258	9.79
98a	-5.9730	115a	0.9467	1.69

Warning: Σc²_i < 50 %

161 singlet∆E (eV): 6.22Osc. strength : 4.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	105a	0.0675	2.99
92a	-6.6882	108a	0.4181	2.07
92a	-6.6882	111a	0.5906	1.24
93a	-6.5847	107a	0.3512	2.61
94a	-6.4243	108a	0.4181	8.8
94a	-6.4243	109a	0.4383	3.62
94a	-6.4243	110a	0.5430	1.43
94a	-6.4243	111a	0.5906	1.02
95a	-6.3585	108a	0.4181	4.04
95a	-6.3585	116a	0.9786	1.23

Warning: Σc²_i < 50 %

162 singlet∆E (eV): 6.22Osc. strength : 7.02E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	105a	0.0675	1.06
91a	-6.9891	106a	0.1301	5.6
93a	-6.5847	106a	0.1301	1.2
93a	-6.5847	109a	0.4383	6.71
94a	-6.4243	106a	0.1301	3.62
94a	-6.4243	107a	0.3512	3.79
94a	-6.4243	108a	0.4181	6.68
94a	-6.4243	110a	0.5430	1.36
95a	-6.3585	107a	0.3512	1.57
96a	-6.2536	109a	0.4383	3.5

Warning: Σc²_i < 50 %

163 singlet∆E (eV): 6.23Osc. strength : 1.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	106a	0.1301	4
92a	-6.6882	106a	0.1301	5.36
92a	-6.6882	110a	0.5430	1.12
93a	-6.5847	109a	0.4383	5.2
94a	-6.4243	109a	0.4383	3.44
94a	-6.4243	116a	0.9786	1.13
95a	-6.3585	107a	0.3512	4.13
95a	-6.3585	108a	0.4181	4.02
95a	-6.3585	109a	0.4383	2.13
96a	-6.2536	109a	0.4383	3.31

Warning: Σc²_i < 50 %

164 singlet∆E (eV): 6.23Osc. strength : 6.79E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	106a	0.1301	1.13
93a	-6.5847	109a	0.4383	1.7
94a	-6.4243	106a	0.1301	1.76
94a	-6.4243	107a	0.3512	3.1
95a	-6.3585	106a	0.1301	1.96
95a	-6.3585	107a	0.3512	1.59
95a	-6.3585	109a	0.4383	20.29
95a	-6.3585	110a	0.5430	18.82
95a	-6.3585	115a	0.9467	1.28
95a	-6.3585	117a	1.0130	1.04

165 singlet∆E (eV): 6.24Osc. strength : 1.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	108a	0.4181	1.43
96a	-6.2536	111a	0.5906	3.26
97a	-6.1593	111a	0.5906	1.77
98a	-5.9730	113a	0.8403	6.9
98a	-5.9730	114a	0.9258	1.18
99a	-5.8778	113a	0.8403	2.89
99a	-5.8778	117a	1.0130	6.37
99a	-5.8778	118a	1.1045	5.33
99a	-5.8778	119a	1.1605	1.01
99a	-5.8778	121a	1.3615	1.06

Warning: Σc²_i < 50 %

166 singlet∆E (eV): 6.25Osc. strength : 1.44E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	1.58
93a	-6.5847	107a	0.3512	3.47
93a	-6.5847	109a	0.4383	1.36
93a	-6.5847	111a	0.5906	1.08
93a	-6.5847	112a	0.7550	1.1
94a	-6.4243	111a	0.5906	1.13
95a	-6.3585	109a	0.4383	2.43
95a	-6.3585	110a	0.5430	1.04
97a	-6.1593	111a	0.5906	3.29
97a	-6.1593	113a	0.8403	1.88

Warning: Σc²_i < 50 %

167 singlet∆E (eV): 6.26Osc. strength : 4.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	109a	0.4383	1.36
95a	-6.3585	109a	0.4383	2.7
96a	-6.2536	111a	0.5906	1.48
98a	-5.9730	116a	0.9786	6.18
98a	-5.9730	118a	1.1045	3.83
99a	-5.8778	117a	1.0130	16.6
99a	-5.8778	118a	1.1045	1.6
100a	-5.6806	119a	1.1605	26.21
102a	-4.9244	124a	1.6331	2.52
102a	-4.9244	127a	1.8923	1.64

168 singlet∆E (eV): 6.26Osc. strength : 1.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	2.14
94a	-6.4243	109a	0.4383	4.13
94a	-6.4243	110a	0.5430	2.44
95a	-6.3585	109a	0.4383	9.82
95a	-6.3585	110a	0.5430	2.58
97a	-6.1593	110a	0.5430	1.49
98a	-5.9730	113a	0.8403	2.89
98a	-5.9730	115a	0.9467	7.57
98a	-5.9730	116a	0.9786	2.71
98a	-5.9730	117a	1.0130	3.1

Warning: Σc²_i < 50 %

169 singlet∆E (eV): 6.27Osc. strength : 2.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	1.16
93a	-6.5847	106a	0.1301	1.05
93a	-6.5847	107a	0.3512	7.34
93a	-6.5847	109a	0.4383	1.19
94a	-6.4243	109a	0.4383	4.22
94a	-6.4243	110a	0.5430	1.27
95a	-6.3585	109a	0.4383	3.64
95a	-6.3585	110a	0.5430	5.84
96a	-6.2536	109a	0.4383	1.57
96a	-6.2536	110a	0.5430	3.66

Warning: Σc²_i < 50 %

170 singlet∆E (eV): 6.27Osc. strength : 1.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	106a	0.1301	2.67
92a	-6.6882	107a	0.3512	1.8
93a	-6.5847	107a	0.3512	14.89
93a	-6.5847	108a	0.4181	1.65
93a	-6.5847	109a	0.4383	3.56
93a	-6.5847	110a	0.5430	2.68
93a	-6.5847	111a	0.5906	1.66
94a	-6.4243	107a	0.3512	1.29
94a	-6.4243	110a	0.5430	2.18
94a	-6.4243	116a	0.9786	1.13

Warning: Σc²_i < 50 %

171 singlet∆E (eV): 6.28Osc. strength : 3.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	115a	0.9467	1.09
92a	-6.6882	116a	0.9786	1.62
92a	-6.6882	118a	1.1045	1.51
93a	-6.5847	107a	0.3512	3.16
94a	-6.4243	109a	0.4383	8.12
94a	-6.4243	110a	0.5430	2.28
96a	-6.2536	115a	0.9467	1.51
96a	-6.2536	116a	0.9786	1.88
98a	-5.9730	114a	0.9258	1.26
98a	-5.9730	115a	0.9467	10.23

Warning: Σc²_i < 50 %

172 singlet∆E (eV): 6.28Osc. strength : 3.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	111a	0.5906	1.37
94a	-6.4243	109a	0.4383	1.98
95a	-6.3585	110a	0.5430	1.79
96a	-6.2536	109a	0.4383	2.15
98a	-5.9730	114a	0.9258	1.1
98a	-5.9730	116a	0.9786	7.24
98a	-5.9730	117a	1.0130	2.97
99a	-5.8778	114a	0.9258	1.97
99a	-5.8778	116a	0.9786	6.95
100a	-5.6806	118a	1.1045	1.52

Warning: Σc²_i < 50 %

173 singlet∆E (eV): 6.29Osc. strength : 4.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	111a	0.5906	1.29
93a	-6.5847	107a	0.3512	9.94
93a	-6.5847	110a	0.5430	1.59
95a	-6.3585	110a	0.5430	2.8
96a	-6.2536	111a	0.5906	2.71
98a	-5.9730	112a	0.7550	1.41
98a	-5.9730	113a	0.8403	3.48
98a	-5.9730	115a	0.9467	4.92
98a	-5.9730	117a	1.0130	1.41
98a	-5.9730	119a	1.1605	1.21

Warning: Σc²_i < 50 %

174 singlet∆E (eV): 6.30Osc. strength : 3.81E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	109a	0.4383	1.42
94a	-6.4243	110a	0.5430	1.19
95a	-6.3585	110a	0.5430	1.75
96a	-6.2536	115a	0.9467	1.25
97a	-6.1593	112a	0.7550	2.6
101a	-4.9535	121a	1.3615	1.83
101a	-4.9535	123a	1.5797	8.33
101a	-4.9535	124a	1.6331	1.23
101a	-4.9535	125a	1.6943	4.97
101a	-4.9535	126a	1.8093	10.12

Warning: Σc²_i < 50 %

175 singlet∆E (eV): 6.30Osc. strength : 1.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	106a	0.1301	1.86
92a	-6.6882	111a	0.5906	1.21
93a	-6.5847	107a	0.3512	10.68
93a	-6.5847	109a	0.4383	1.12
94a	-6.4243	110a	0.5430	2.12
96a	-6.2536	113a	0.8403	1
96a	-6.2536	115a	0.9467	1.33
97a	-6.1593	112a	0.7550	21.1
97a	-6.1593	113a	0.8403	1.29
97a	-6.1593	116a	0.9786	1.39

Warning: Σc²_i < 50 %

176 singlet∆E (eV): 6.31Osc. strength : 4.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	111a	0.5906	1.09
93a	-6.5847	107a	0.3512	2.46
94a	-6.4243	110a	0.5430	2.94
95a	-6.3585	110a	0.5430	9.4
96a	-6.2536	109a	0.4383	1.57
96a	-6.2536	111a	0.5906	2.01
97a	-6.1593	114a	0.9258	1.18
98a	-5.9730	113a	0.8403	1.64
99a	-5.8778	115a	0.9467	4.46
99a	-5.8778	117a	1.0130	1.5

Warning: Σc²_i < 50 %

177 singlet∆E (eV): 6.32Osc. strength : 3.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	107a	0.3512	1.9
93a	-6.5847	111a	0.5906	1.77
94a	-6.4243	109a	0.4383	26.02
94a	-6.4243	117a	1.0130	2.43
95a	-6.3585	110a	0.5430	3.55
96a	-6.2536	115a	0.9467	1.31
96a	-6.2536	116a	0.9786	1.46
97a	-6.1593	113a	0.8403	2.79
98a	-5.9730	113a	0.8403	1.09
98a	-5.9730	114a	0.9258	4.21

Warning: Σc²_i < 50 %

178 singlet∆E (eV): 6.32Osc. strength : 1.57E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	107a	0.3512	3.1
92a	-6.6882	108a	0.4181	4.15
92a	-6.6882	111a	0.5906	3.43
93a	-6.5847	108a	0.4181	8.5
93a	-6.5847	111a	0.5906	2.49
94a	-6.4243	109a	0.4383	1.66
96a	-6.2536	113a	0.8403	1.51
96a	-6.2536	115a	0.9467	1.52
97a	-6.1593	112a	0.7550	2.09
97a	-6.1593	113a	0.8403	6.33

Warning: Σc²_i < 50 %

179 singlet∆E (eV): 6.33Osc. strength : 3.88E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	107a	0.3512	1.77
92a	-6.6882	108a	0.4181	3.97
93a	-6.5847	108a	0.4181	3.48
93a	-6.5847	111a	0.5906	1.41
94a	-6.4243	107a	0.3512	1.11
94a	-6.4243	110a	0.5430	1.71
95a	-6.3585	110a	0.5430	1.73
96a	-6.2536	118a	1.1045	1.57
97a	-6.1593	112a	0.7550	4.89
97a	-6.1593	114a	0.9258	1.08

Warning: Σc²_i < 50 %

180 singlet∆E (eV): 6.34Osc. strength : 2.37E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	107a	0.3512	1.94
92a	-6.6882	108a	0.4181	3.87
93a	-6.5847	107a	0.3512	1.54
93a	-6.5847	108a	0.4181	2.33
94a	-6.4243	109a	0.4383	1.9
94a	-6.4243	110a	0.5430	2.77
95a	-6.3585	109a	0.4383	1.52
96a	-6.2536	111a	0.5906	1.42
97a	-6.1593	113a	0.8403	8.63
98a	-5.9730	114a	0.9258	1.16

Warning: Σc²_i < 50 %

181 singlet∆E (eV): 6.34Osc. strength : 5.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-6.4243	109a	0.4383	1.21
94a	-6.4243	110a	0.5430	1.59
95a	-6.3585	110a	0.5430	2.39
97a	-6.1593	112a	0.7550	1.93
97a	-6.1593	113a	0.8403	2.79
102a	-4.9244	123a	1.5797	4.82
102a	-4.9244	126a	1.8093	4.63
102a	-4.9244	127a	1.8923	26.17
102a	-4.9244	128a	2.0619	1.99
102a	-4.9244	129a	2.1610	12.45

182 singlet∆E (eV): 6.35Osc. strength : 4.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	105a	0.0675	1.42
92a	-6.6882	107a	0.3512	15.37
92a	-6.6882	108a	0.4181	33.1
92a	-6.6882	111a	0.5906	2.61
93a	-6.5847	107a	0.3512	1
93a	-6.5847	108a	0.4181	2.54
93a	-6.5847	111a	0.5906	1.53
96a	-6.2536	115a	0.9467	1.11
97a	-6.1593	112a	0.7550	1.94
97a	-6.1593	113a	0.8403	2.9

183 singlet∆E (eV): 6.35Osc. strength : 7.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	107a	0.3512	1.88
92a	-6.6882	108a	0.4181	2.37
92a	-6.6882	111a	0.5906	1.27
93a	-6.5847	108a	0.4181	1.18
93a	-6.5847	111a	0.5906	1.14
95a	-6.3585	109a	0.4383	1.15
96a	-6.2536	112a	0.7550	7.41
98a	-5.9730	115a	0.9467	1.53
99a	-5.8778	114a	0.9258	2.4
99a	-5.8778	116a	0.9786	1.27

Warning: Σc²_i < 50 %

184 singlet∆E (eV): 6.36Osc. strength : 9.06E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	107a	0.3512	2.19
93a	-6.5847	111a	0.5906	2.54
94a	-6.4243	109a	0.4383	2.38
94a	-6.4243	110a	0.5430	1.31
96a	-6.2536	110a	0.5430	1.26
96a	-6.2536	111a	0.5906	1.06
97a	-6.1593	112a	0.7550	1.24
97a	-6.1593	114a	0.9258	1.34
98a	-5.9730	114a	0.9258	2.05
100a	-5.6806	120a	1.1966	1.07

Warning: Σc²_i < 50 %

185 singlet∆E (eV): 6.38Osc. strength : 1.15E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	106a	0.1301	3.58
93a	-6.5847	108a	0.4181	1.09
93a	-6.5847	110a	0.5430	1.44
93a	-6.5847	111a	0.5906	7.36
94a	-6.4243	109a	0.4383	8.44
96a	-6.2536	110a	0.5430	2.84
96a	-6.2536	112a	0.7550	6.37
96a	-6.2536	113a	0.8403	3.45
96a	-6.2536	115a	0.9467	2.62
96a	-6.2536	116a	0.9786	2.21

Warning: Σc²_i < 50 %

186 singlet∆E (eV): 6.39Osc. strength : 3.30E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	107a	0.3512	5.76
92a	-6.6882	108a	0.4181	1.29
93a	-6.5847	107a	0.3512	4.87
93a	-6.5847	108a	0.4181	25.57
94a	-6.4243	110a	0.5430	4.76
96a	-6.2536	112a	0.7550	2.4
97a	-6.1593	115a	0.9467	1.01
97a	-6.1593	118a	1.1045	1.62
98a	-5.9730	113a	0.8403	1.15
98a	-5.9730	116a	0.9786	2.53

187 singlet∆E (eV): 6.39Osc. strength : 3.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	107a	0.3512	2.61
93a	-6.5847	110a	0.5430	4.47
93a	-6.5847	111a	0.5906	2.22
94a	-6.4243	110a	0.5430	3.62
96a	-6.2536	112a	0.7550	4.04
96a	-6.2536	114a	0.9258	2.33
96a	-6.2536	115a	0.9467	1.91
96a	-6.2536	116a	0.9786	1.08
97a	-6.1593	113a	0.8403	2.76
97a	-6.1593	114a	0.9258	1.92

Warning: Σc²_i < 50 %

188 singlet∆E (eV): 6.40Osc. strength : 3.14E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	107a	0.3512	6.41
93a	-6.5847	108a	0.4181	1.6
93a	-6.5847	110a	0.5430	2.29
93a	-6.5847	111a	0.5906	2.81
96a	-6.2536	110a	0.5430	1.34
96a	-6.2536	112a	0.7550	1.65
97a	-6.1593	112a	0.7550	2.13
97a	-6.1593	113a	0.8403	4.82
97a	-6.1593	116a	0.9786	1.51
97a	-6.1593	117a	1.0130	1.65

Warning: Σc²_i < 50 %

189 singlet∆E (eV): 6.40Osc. strength : 4.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	108a	0.4181	2.13
93a	-6.5847	108a	0.4181	9.95
93a	-6.5847	111a	0.5906	7.63
96a	-6.2536	112a	0.7550	2.91
97a	-6.1593	112a	0.7550	6.05
97a	-6.1593	115a	0.9467	1.93
97a	-6.1593	117a	1.0130	2.14
97a	-6.1593	118a	1.1045	1.12
98a	-5.9730	116a	0.9786	8.59
98a	-5.9730	117a	1.0130	11.83

190 singlet∆E (eV): 6.41Osc. strength : 1.24E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	107a	0.3512	3.06
92a	-6.6882	108a	0.4181	8.64
92a	-6.6882	110a	0.5430	2.57
93a	-6.5847	108a	0.4181	4.62
93a	-6.5847	112a	0.7550	1.1
94a	-6.4243	110a	0.5430	10.31
96a	-6.2536	112a	0.7550	4.08
96a	-6.2536	115a	0.9467	3.78
96a	-6.2536	116a	0.9786	1.22
96a	-6.2536	118a	1.1045	1.62

Warning: Σc²_i < 50 %

191 singlet∆E (eV): 6.41Osc. strength : 5.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	107a	0.3512	2.48
92a	-6.6882	108a	0.4181	1.91
93a	-6.5847	107a	0.3512	1.23
94a	-6.4243	110a	0.5430	6.29
96a	-6.2536	110a	0.5430	1.25
96a	-6.2536	112a	0.7550	8.16
96a	-6.2536	115a	0.9467	1.57
97a	-6.1593	113a	0.8403	4.13
98a	-5.9730	114a	0.9258	1.15
100a	-5.6806	121a	1.3615	2.09

Warning: Σc²_i < 50 %

192 singlet∆E (eV): 6.41Osc. strength : 1.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	108a	0.4181	1.03
93a	-6.5847	109a	0.4383	3.34
93a	-6.5847	110a	0.5430	10.67
94a	-6.4243	110a	0.5430	9.65
94a	-6.4243	112a	0.7550	1.58
96a	-6.2536	112a	0.7550	11.76
97a	-6.1593	112a	0.7550	5.85
98a	-5.9730	119a	1.1605	6.23
100a	-5.6806	121a	1.3615	7.92
102a	-4.9244	127a	1.8923	1.01

193 singlet∆E (eV): 6.43Osc. strength : 2.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	107a	0.3512	3.42
92a	-6.6882	108a	0.4181	3.71
96a	-6.2536	115a	0.9467	1.22
97a	-6.1593	117a	1.0130	1.08
100a	-5.6806	121a	1.3615	5.66
101a	-4.9535	125a	1.6943	1.42
101a	-4.9535	130a	2.2347	2.74
101a	-4.9535	132a	2.3828	1.27
102a	-4.9244	124a	1.6331	1.98
102a	-4.9244	127a	1.8923	2.17

Warning: Σc²_i < 50 %

194 singlet∆E (eV): 6.43Osc. strength : 1.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	1.74
92a	-6.6882	107a	0.3512	8.34
92a	-6.6882	108a	0.4181	5.28
92a	-6.6882	109a	0.4383	3.05
93a	-6.5847	109a	0.4383	1.24
93a	-6.5847	110a	0.5430	3.77
93a	-6.5847	114a	0.9258	1.16
94a	-6.4243	110a	0.5430	3.5
94a	-6.4243	118a	1.1045	1.25
95a	-6.3585	113a	0.8403	3.37

Warning: Σc²_i < 50 %

195 singlet∆E (eV): 6.45Osc. strength : 3.58E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	107a	0.3512	6.49
92a	-6.6882	108a	0.4181	3.7
94a	-6.4243	112a	0.7550	1.76
95a	-6.3585	111a	0.5906	1.4
95a	-6.3585	114a	0.9258	1.29
96a	-6.2536	113a	0.8403	1.67
96a	-6.2536	114a	0.9258	7.03
96a	-6.2536	115a	0.9467	3.95
97a	-6.1593	113a	0.8403	2.65
97a	-6.1593	114a	0.9258	12.29

Warning: Σc²_i < 50 %

196 singlet∆E (eV): 6.45Osc. strength : 6.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	106a	0.1301	1.08
92a	-6.6882	107a	0.3512	5.42
92a	-6.6882	108a	0.4181	2.33
93a	-6.5847	108a	0.4181	2.59
93a	-6.5847	111a	0.5906	1.42
94a	-6.4243	110a	0.5430	1.14
96a	-6.2536	114a	0.9258	11.32
97a	-6.1593	113a	0.8403	2.63
97a	-6.1593	114a	0.9258	4.31
97a	-6.1593	117a	1.0130	2.4

Warning: Σc²_i < 50 %

197 singlet∆E (eV): 6.46Osc. strength : 2.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-6.9891	108a	0.4181	1.55
93a	-6.5847	108a	0.4181	1.48
93a	-6.5847	110a	0.5430	9.41
93a	-6.5847	111a	0.5906	1.01
94a	-6.4243	110a	0.5430	2.75
94a	-6.4243	112a	0.7550	1.42
95a	-6.3585	112a	0.7550	1.02
96a	-6.2536	115a	0.9467	1.16
97a	-6.1593	117a	1.0130	2.03
98a	-5.9730	119a	1.1605	1.69

Warning: Σc²_i < 50 %

198 singlet∆E (eV): 6.46Osc. strength : 2.51E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	110a	0.5430	21.49
96a	-6.2536	112a	0.7550	1.57
96a	-6.2536	113a	0.8403	3.46
96a	-6.2536	114a	0.9258	2.23
97a	-6.1593	112a	0.7550	2.04
97a	-6.1593	114a	0.9258	1.01
97a	-6.1593	116a	0.9786	6.43
97a	-6.1593	119a	1.1605	1.33
98a	-5.9730	121a	1.3615	1.28
99a	-5.8778	115a	0.9467	1.57

Warning: Σc²_i < 50 %

199 singlet∆E (eV): 6.48Osc. strength : 5.55E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-6.6882	106a	0.1301	1.16
92a	-6.6882	110a	0.5430	6.97
93a	-6.5847	109a	0.4383	1.11
93a	-6.5847	110a	0.5430	1.48
94a	-6.4243	112a	0.7550	2.01
95a	-6.3585	111a	0.5906	1.85
95a	-6.3585	113a	0.8403	1.75
96a	-6.2536	112a	0.7550	4.59
96a	-6.2536	113a	0.8403	4.97
96a	-6.2536	114a	0.9258	1.84

Warning: Σc²_i < 50 %

200 singlet∆E (eV): 6.49Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-6.5847	111a	0.5906	2.04
94a	-6.4243	112a	0.7550	2.03
95a	-6.3585	111a	0.5906	1.94
96a	-6.2536	113a	0.8403	1.89
97a	-6.1593	112a	0.7550	4.1
97a	-6.1593	114a	0.9258	5.71
97a	-6.1593	115a	0.9467	13.13
97a	-6.1593	116a	0.9786	2.14
98a	-5.9730	119a	1.1605	4.08
98a	-5.9730	121a	1.3615	1.01

Warning: Σc²_i < 50 %

Final results


Total Energy	-1966.70360167	Eh
Final Single Point Energy	-1966.62402186
CPCM Dielectric	-0.93750285	Eh
Nuclear Repulsion	2776.92077015	Eh

Report data

This HTML file

Title:	/Principal_dataset/3f 3f-f-anion_water__TDDFT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328772
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C16H12N6O3S2
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