WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl6S
Symmetry	OH
Basis	6-31G(d)
RB3LYP Energy	-3159.16980129 Hartree
Dipole Moment	0.0000 Debye
Server	batch (413492)
CPU time	141.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.7393104	0.02466074046
b	0.7393104	0.02466074046
c	0.7393104	0.02466074046

Atom	Symbol	Charge
1	S	0.037806
2	Cl	-0.006301
3	Cl	-0.006301
4	Cl	-0.006301
5	Cl	-0.006301
6	Cl	-0.006301
7	Cl	-0.006301

Display Range		- / 133
Orbital	Symmetry	Occupancy	Energy	Actions
1	EG	2	-101.59139 Hartree
2	EG	2	-101.59139 Hartree
3	A1G	2	-101.59139 Hartree
4	T1U	2	-101.59139 Hartree
5	T1U	2	-101.59139 Hartree
6	T1U	2	-101.59139 Hartree
7	A1G	2	-89.19770 Hartree
8	EG	2	-9.50859 Hartree
9	EG	2	-9.50859 Hartree
10	T1U	2	-9.50858 Hartree
11	T1U	2	-9.50858 Hartree
12	T1U	2	-9.50858 Hartree
13	A1G	2	-9.50855 Hartree
14	A1G	2	-8.22907 Hartree
15	A1G	2	-7.27458 Hartree
16	EG	2	-7.27455 Hartree
17	EG	2	-7.27455 Hartree
18	T1U	2	-7.27454 Hartree
19	T1U	2	-7.27454 Hartree
20	T1U	2	-7.27454 Hartree
21	T1G	2	-7.26144 Hartree
22	T1G	2	-7.26144 Hartree
23	T1G	2	-7.26144 Hartree
24	T1U	2	-7.26143 Hartree
25	T1U	2	-7.26143 Hartree
26	T1U	2	-7.26143 Hartree
27	T2U	2	-7.26143 Hartree
28	T2U	2	-7.26143 Hartree
29	T2U	2	-7.26143 Hartree
30	T2G	2	-7.26142 Hartree
31	T2G	2	-7.26142 Hartree
32	T2G	2	-7.26142 Hartree
33	T1U	2	-6.19215 Hartree
34	T1U	2	-6.19215 Hartree
35	T1U	2	-6.19215 Hartree
36	A1G	2	-1.01044 Hartree
37	T1U	2	-0.87099 Hartree
38	T1U	2	-0.87099 Hartree
39	T1U	2	-0.87099 Hartree
40	EG	2	-0.83869 Hartree
41	EG	2	-0.83869 Hartree
42	A1G	2	-0.74745 Hartree
43	T1U	2	-0.54605 Hartree
44	T1U	2	-0.54605 Hartree
45	T1U	2	-0.54605 Hartree
46	T2G	2	-0.40551 Hartree
47	T2G	2	-0.40551 Hartree
48	T2G	2	-0.40551 Hartree
49	EG	2	-0.38362 Hartree
50	EG	2	-0.38362 Hartree
51	T1U	2	-0.35574 Hartree
52	T1U	2	-0.35574 Hartree
53	T1U	2	-0.35574 Hartree
54	T2U	2	-0.35335 Hartree
55	T2U	2	-0.35335 Hartree
56	T2U	2	-0.35335 Hartree
57	T1G	2	-0.32498 Hartree
58	T1G	2	-0.32498 Hartree
59	T1G	2	-0.32498 Hartree
60	A1G	0	-0.25931 Hartree
61	T1U	0	-0.13718 Hartree
62	T1U	0	-0.13718 Hartree
63	T1U	0	-0.13718 Hartree
64	A1G	0	0.23145 Hartree
65	T1U	0	0.30318 Hartree
66	T1U	0	0.30318 Hartree
67	T1U	0	0.30318 Hartree
68	T2G	0	0.34164 Hartree
69	T2G	0	0.34164 Hartree
70	T2G	0	0.34164 Hartree
71	A1G	0	0.34942 Hartree
72	EG	0	0.35073 Hartree
73	EG	0	0.35073 Hartree
74	T1U	0	0.36266 Hartree
75	T1U	0	0.36266 Hartree
76	T1U	0	0.36266 Hartree
77	T2U	0	0.46724 Hartree
78	T2U	0	0.46724 Hartree
79	T2U	0	0.46724 Hartree
80	T1U	0	0.47156 Hartree
81	T1U	0	0.47156 Hartree
82	T1U	0	0.47156 Hartree
83	EG	0	0.49696 Hartree
84	EG	0	0.49696 Hartree
85	T1G	0	0.53482 Hartree
86	T1G	0	0.53482 Hartree
87	T1G	0	0.53482 Hartree
88	T2G	0	0.57016 Hartree
89	T2G	0	0.57016 Hartree
90	T2G	0	0.57016 Hartree
91	EG	0	0.57517 Hartree
92	EG	0	0.57517 Hartree
93	T1U	0	0.65106 Hartree
94	T1U	0	0.65106 Hartree
95	T1U	0	0.65106 Hartree
96	A1G	0	0.65769 Hartree
97	T2U	0	0.80211 Hartree
98	T2U	0	0.80211 Hartree
99	T2U	0	0.80211 Hartree
100	A2U	0	0.82951 Hartree
101	EU	0	0.83088 Hartree
102	EU	0	0.83088 Hartree
103	A2G	0	0.83308 Hartree
104	T2G	0	0.83363 Hartree
105	T2G	0	0.83363 Hartree
106	T2G	0	0.83363 Hartree
107	T2U	0	0.86334 Hartree
108	T2U	0	0.86334 Hartree
109	T2U	0	0.86334 Hartree
110	T2G	0	0.86398 Hartree
111	T2G	0	0.86398 Hartree
112	T2G	0	0.86398 Hartree
113	T1G	0	0.87271 Hartree
114	T1G	0	0.87271 Hartree
115	T1G	0	0.87271 Hartree
116	EG	0	0.88360 Hartree
117	EG	0	0.88360 Hartree
118	T1U	0	0.99327 Hartree
119	T1U	0	0.99327 Hartree
120	T1U	0	0.99327 Hartree
121	EG	0	1.18740 Hartree
122	EG	0	1.18740 Hartree
123	T1U	0	1.20965 Hartree
124	T1U	0	1.20965 Hartree
125	T1U	0	1.20965 Hartree
126	A1G	0	1.25395 Hartree
127	A1G	0	3.74472 Hartree
128	A1G	0	4.10831 Hartree
129	T1U	0	4.22015 Hartree
130	T1U	0	4.22015 Hartree
131	T1U	0	4.22015 Hartree
132	EG	0	4.23521 Hartree
133	EG	0	4.23521 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	S	0.65737
2	Cl	-0.10956
3	Cl	-0.10956
4	Cl	-0.10956
5	Cl	-0.10956
6	Cl	-0.10956
7	Cl	-0.10956

Display Range		- / 133
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999952	-88.576870875 Hartree
2	S1 Cor(2s)	1.999977484	-8.849476487 Hartree
3	S1 Val(3s)	1.626044255	-0.796786318 Hartree
4	S1 Ryd(4s)	0.000404414	0.978035813 Hartree
5	S1 Ryd(5s)	0.000001123	3.264398078 Hartree
6	S1 Cor(2p)	1.999980502	-6.192044789 Hartree
7	S1 Val(3p)	1.193019385	-0.426458749 Hartree
8	S1 Ryd(4p)	0.009400432	0.497752860 Hartree
9	S1 Cor(2p)	1.999980502	-6.192044789 Hartree
10	S1 Val(3p)	1.193019385	-0.426458749 Hartree
11	S1 Ryd(4p)	0.009400432	0.497752860 Hartree
12	S1 Cor(2p)	1.999980502	-6.192044789 Hartree
13	S1 Val(3p)	1.193019385	-0.426458749 Hartree
14	S1 Ryd(4p)	0.009400432	0.497752860 Hartree
15	S1 Ryd(3d)	0.008607195	0.566656805 Hartree
16	S1 Ryd(3d)	0.008607195	0.566656805 Hartree
17	S1 Ryd(3d)	0.008607195	0.566656805 Hartree
18	S1 Ryd(3d)	0.041589855	0.650000604 Hartree
19	S1 Ryd(3d)	0.041589855	0.650000604 Hartree
20	Cl2 Cor(1s)	1.999999992	-101.469240684 Hartree
21	Cl2 Cor(2s)	1.999994426	-9.630463241 Hartree
22	Cl2 Val(3s)	1.945713207	-0.805553777 Hartree
23	Cl2 Ryd(4s)	0.003729102	0.531698269 Hartree
24	Cl2 Ryd(5s)	0.000012238	4.202799942 Hartree
25	Cl2 Cor(2p)	1.999996299	-7.261396467 Hartree
26	Cl2 Val(3p)	1.981723218	-0.358992646 Hartree
27	Cl2 Ryd(4p)	0.000990810	0.483338009 Hartree
28	Cl2 Cor(2p)	1.999996299	-7.261396467 Hartree
29	Cl2 Val(3p)	1.981723218	-0.358992646 Hartree
30	Cl2 Ryd(4p)	0.000990810	0.483338009 Hartree
31	Cl2 Cor(2p)	1.999993547	-7.274537721 Hartree
32	Cl2 Val(3p)	1.185176507	-0.342104207 Hartree
33	Cl2 Ryd(4p)	0.002614446	0.508743574 Hartree
34	Cl2 Ryd(3d)	0.000032958	0.831257406 Hartree
35	Cl2 Ryd(3d)	0.000960346	0.854268430 Hartree
36	Cl2 Ryd(3d)	0.000960346	0.854268430 Hartree
37	Cl2 Ryd(3d)	0.000170485	0.844464708 Hartree
38	Cl2 Ryd(3d)	0.004783500	0.955806934 Hartree
39	Cl3 Cor(1s)	1.999999992	-101.469240683 Hartree
40	Cl3 Cor(2s)	1.999994426	-9.630463241 Hartree
41	Cl3 Val(3s)	1.945713207	-0.805553777 Hartree
42	Cl3 Ryd(4s)	0.003729102	0.531698269 Hartree
43	Cl3 Ryd(5s)	0.000012238	4.202799942 Hartree
44	Cl3 Cor(2p)	1.999996299	-7.261396467 Hartree
45	Cl3 Val(3p)	1.981723218	-0.358992646 Hartree
46	Cl3 Ryd(4p)	0.000990810	0.483338009 Hartree
47	Cl3 Cor(2p)	1.999993547	-7.274537721 Hartree
48	Cl3 Val(3p)	1.185176507	-0.342104207 Hartree
49	Cl3 Ryd(4p)	0.002614446	0.508743574 Hartree
50	Cl3 Cor(2p)	1.999996299	-7.261396467 Hartree
51	Cl3 Val(3p)	1.981723218	-0.358992646 Hartree
52	Cl3 Ryd(4p)	0.000990810	0.483338009 Hartree
53	Cl3 Ryd(3d)	0.000960346	0.854268430 Hartree
54	Cl3 Ryd(3d)	0.000032958	0.831257406 Hartree
55	Cl3 Ryd(3d)	0.000960346	0.854268430 Hartree
56	Cl3 Ryd(3d)	0.003630246	0.927971378 Hartree
57	Cl3 Ryd(3d)	0.001323739	0.872300265 Hartree
58	Cl4 Cor(1s)	1.999999992	-101.469240683 Hartree
59	Cl4 Cor(2s)	1.999994426	-9.630463241 Hartree
60	Cl4 Val(3s)	1.945713207	-0.805553777 Hartree
61	Cl4 Ryd(4s)	0.003729102	0.531698269 Hartree
62	Cl4 Ryd(5s)	0.000012238	4.202799942 Hartree
63	Cl4 Cor(2p)	1.999993547	-7.274537721 Hartree
64	Cl4 Val(3p)	1.185176507	-0.342104207 Hartree
65	Cl4 Ryd(4p)	0.002614446	0.508743574 Hartree
66	Cl4 Cor(2p)	1.999996299	-7.261396467 Hartree
67	Cl4 Val(3p)	1.981723218	-0.358992646 Hartree
68	Cl4 Ryd(4p)	0.000990810	0.483338009 Hartree
69	Cl4 Cor(2p)	1.999996299	-7.261396467 Hartree
70	Cl4 Val(3p)	1.981723218	-0.358992646 Hartree
71	Cl4 Ryd(4p)	0.000990810	0.483338009 Hartree
72	Cl4 Ryd(3d)	0.000960346	0.854268430 Hartree
73	Cl4 Ryd(3d)	0.000960346	0.854268430 Hartree
74	Cl4 Ryd(3d)	0.000032958	0.831257406 Hartree
75	Cl4 Ryd(3d)	0.003630246	0.927971378 Hartree
76	Cl4 Ryd(3d)	0.001323739	0.872300265 Hartree
77	Cl5 Cor(1s)	1.999999992	-101.469240683 Hartree
78	Cl5 Cor(2s)	1.999994426	-9.630463241 Hartree
79	Cl5 Val(3s)	1.945713207	-0.805553777 Hartree
80	Cl5 Ryd(4s)	0.003729102	0.531698269 Hartree
81	Cl5 Ryd(5s)	0.000012238	4.202799942 Hartree
82	Cl5 Cor(2p)	1.999996299	-7.261396467 Hartree
83	Cl5 Val(3p)	1.981723218	-0.358992646 Hartree
84	Cl5 Ryd(4p)	0.000990810	0.483338009 Hartree
85	Cl5 Cor(2p)	1.999996299	-7.261396467 Hartree
86	Cl5 Val(3p)	1.981723218	-0.358992646 Hartree
87	Cl5 Ryd(4p)	0.000990810	0.483338009 Hartree
88	Cl5 Cor(2p)	1.999993547	-7.274537721 Hartree
89	Cl5 Val(3p)	1.185176507	-0.342104207 Hartree
90	Cl5 Ryd(4p)	0.002614446	0.508743574 Hartree
91	Cl5 Ryd(3d)	0.000032958	0.831257406 Hartree
92	Cl5 Ryd(3d)	0.000960346	0.854268430 Hartree
93	Cl5 Ryd(3d)	0.000960346	0.854268430 Hartree
94	Cl5 Ryd(3d)	0.000170485	0.844464708 Hartree
95	Cl5 Ryd(3d)	0.004783500	0.955806934 Hartree
96	Cl6 Cor(1s)	1.999999992	-101.469240683 Hartree
97	Cl6 Cor(2s)	1.999994426	-9.630463241 Hartree
98	Cl6 Val(3s)	1.945713207	-0.805553777 Hartree
99	Cl6 Ryd(4s)	0.003729102	0.531698269 Hartree
100	Cl6 Ryd(5s)	0.000012238	4.202799942 Hartree
101	Cl6 Cor(2p)	1.999993547	-7.274537721 Hartree
102	Cl6 Val(3p)	1.185176507	-0.342104207 Hartree
103	Cl6 Ryd(4p)	0.002614446	0.508743574 Hartree
104	Cl6 Cor(2p)	1.999996299	-7.261396467 Hartree
105	Cl6 Val(3p)	1.981723218	-0.358992646 Hartree
106	Cl6 Ryd(4p)	0.000990810	0.483338009 Hartree
107	Cl6 Cor(2p)	1.999996299	-7.261396467 Hartree
108	Cl6 Val(3p)	1.981723218	-0.358992646 Hartree
109	Cl6 Ryd(4p)	0.000990810	0.483338009 Hartree
110	Cl6 Ryd(3d)	0.000960346	0.854268430 Hartree
111	Cl6 Ryd(3d)	0.000960346	0.854268430 Hartree
112	Cl6 Ryd(3d)	0.000032958	0.831257406 Hartree
113	Cl6 Ryd(3d)	0.003630246	0.927971378 Hartree
114	Cl6 Ryd(3d)	0.001323739	0.872300265 Hartree
115	Cl7 Cor(1s)	1.999999992	-101.469240684 Hartree
116	Cl7 Cor(2s)	1.999994426	-9.630463240 Hartree
117	Cl7 Val(3s)	1.945713207	-0.805553777 Hartree
118	Cl7 Ryd(4s)	0.003729102	0.531698269 Hartree
119	Cl7 Ryd(5s)	0.000012238	4.202799942 Hartree
120	Cl7 Cor(2p)	1.999996299	-7.261396467 Hartree
121	Cl7 Val(3p)	1.981723218	-0.358992646 Hartree
122	Cl7 Ryd(4p)	0.000990810	0.483338009 Hartree
123	Cl7 Cor(2p)	1.999993547	-7.274537721 Hartree
124	Cl7 Val(3p)	1.185176507	-0.342104207 Hartree
125	Cl7 Ryd(4p)	0.002614446	0.508743574 Hartree
126	Cl7 Cor(2p)	1.999996299	-7.261396467 Hartree
127	Cl7 Val(3p)	1.981723218	-0.358992646 Hartree
128	Cl7 Ryd(4p)	0.000990810	0.483338009 Hartree
129	Cl7 Ryd(3d)	0.000960346	0.854268430 Hartree
130	Cl7 Ryd(3d)	0.000032958	0.831257406 Hartree
131	Cl7 Ryd(3d)	0.000960346	0.854268430 Hartree
132	Cl7 Ryd(3d)	0.003630246	0.927971378 Hartree
133	Cl7 Ryd(3d)	0.001323739	0.872300265 Hartree

Display Range		- / 133
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999952	-88.576870875 Hartree
2	CR(2)S1 s(100.00%)	1.999977484	-8.849476487 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999980502	-6.192044789 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999980502	-6.192044789 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999980502	-6.192044789 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999992	-101.469240684 Hartree
7	CR(2)Cl2 s(100.00%)	1.999994426	-9.630463241 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999996299	-7.261396467 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999996299	-7.261396467 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999993547	-7.274537721 Hartree
11	CR(1)Cl3 s(100.00%)	1.999999992	-101.469240683 Hartree
12	CR(2)Cl3 s(100.00%)	1.999994426	-9.630463241 Hartree
13	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999996299	-7.261396467 Hartree
14	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999993547	-7.274537721 Hartree
15	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999996299	-7.261396467 Hartree
16	CR(1)Cl4 s(100.00%)	1.999999992	-101.469240683 Hartree
17	CR(2)Cl4 s(100.00%)	1.999994426	-9.630463241 Hartree
18	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999993547	-7.274537721 Hartree
19	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999996299	-7.261396467 Hartree
20	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999996299	-7.261396467 Hartree
21	CR(1)Cl5 s(100.00%)	1.999999992	-101.469240683 Hartree
22	CR(2)Cl5 s(100.00%)	1.999994426	-9.630463241 Hartree
23	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999996299	-7.261396467 Hartree
24	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999996299	-7.261396467 Hartree
25	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999993547	-7.274537721 Hartree
26	CR(1)Cl6 s(100.00%)	1.999999992	-101.469240683 Hartree
27	CR(2)Cl6 s(100.00%)	1.999994426	-9.630463241 Hartree
28	CR(3)Cl6 s(0.00%)p1.00(100.00%)	1.999993547	-7.274537721 Hartree
29	CR(4)Cl6 s(0.00%)p1.00(100.00%)	1.999996299	-7.261396467 Hartree
30	CR(5)Cl6 s(0.00%)p1.00(100.00%)	1.999996299	-7.261396467 Hartree
31	CR(1)Cl7 s(100.00%)	1.999999992	-101.469240684 Hartree
32	CR(2)Cl7 s(100.00%)	1.999994426	-9.630463240 Hartree
33	CR(3)Cl7 s(0.00%)p1.00(100.00%)	1.999996299	-7.261396467 Hartree
34	CR(4)Cl7 s(0.00%)p1.00(100.00%)	1.999993547	-7.274537721 Hartree
35	CR(5)Cl7 s(0.00%)p1.00(100.00%)	1.999996299	-7.261396467 Hartree
36	LP(1)Cl2 s(95.28%)p0.05(4.71%)d0.00(0.00%)	1.985444939	-0.788794895 Hartree
37	LP(2)Cl2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982336875	-0.359140585 Hartree
38	LP(3)Cl2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982336875	-0.359140585 Hartree
39	LP(1)Cl3 s(95.28%)p0.05(4.71%)d0.00(0.00%)	1.985444939	-0.788794895 Hartree
40	LP(2)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982336875	-0.359140585 Hartree
41	LP(3)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982336875	-0.359140585 Hartree
42	LP(1)Cl4 s(95.28%)p0.05(4.71%)d0.00(0.00%)	1.985444939	-0.788794895 Hartree
43	LP(2)Cl4 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982336875	-0.359140585 Hartree
44	LP(3)Cl4 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982336875	-0.359140585 Hartree
45	LP(1)Cl5 s(95.28%)p0.05(4.71%)d0.00(0.00%)	1.985444939	-0.788794895 Hartree
46	LP(2)Cl5 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982336875	-0.359140585 Hartree
47	LP(3)Cl5 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982336875	-0.359140585 Hartree
48	LP(1)Cl6 s(95.28%)p0.05(4.71%)d0.00(0.00%)	1.985444939	-0.788794895 Hartree
49	LP(2)Cl6 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982336875	-0.359140585 Hartree
50	LP(3)Cl6 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982336875	-0.359140585 Hartree
51	LP(4)Cl6 s(4.69%)p20.25(94.93%)d0.08(0.38%)	1.150386525	-0.355516064 Hartree
52	LP(1)Cl7 s(95.28%)p0.05(4.71%)d0.00(0.00%)	1.985444939	-0.788794895 Hartree
53	LP(2)Cl7 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982336875	-0.359140585 Hartree
54	LP(3)Cl7 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.982336875	-0.359140585 Hartree
55	BD(1)S1(Cl2) 1s(22.37%)p2.34(52.41%)d1.13(25.22%)	0.999486784	-0.238013680 Hartree
56	BD(1)Cl2(S1) 2s(4.81%)p19.71(94.71%)d0.10(0.48%)	1.148168819	-0.350554623 Hartree
57	BD(1)S1(Cl3) 1s(22.37%)p2.34(52.41%)d1.13(25.22%)	0.999486784	-0.238013680 Hartree
58	BD(1)Cl3(S1) 3s(4.81%)p19.71(94.71%)d0.10(0.48%)	1.148168819	-0.350554623 Hartree
59	BD(1)S1(Cl4) 1s(10.27%)p8.58(88.19%)d0.15(1.54%)	1.219653247	-0.448142930 Hartree
60	BD(1)Cl4(S1) 4s(4.81%)p19.71(94.71%)d0.10(0.48%)	1.148168819	-0.350554623 Hartree
61	BD(1)S1(Cl5) 1s(22.37%)p2.34(52.41%)d1.13(25.22%)	0.999486784	-0.238013680 Hartree
62	BD(1)Cl5(S1) 5s(4.81%)p19.71(94.71%)d0.10(0.48%)	1.148168819	-0.350554623 Hartree
63	BD(1)S1(Cl7) 1s(22.37%)p2.34(52.41%)d1.13(25.22%)	0.999486784	-0.238013680 Hartree
64	BD(1)Cl7(S1) 7s(4.81%)p19.71(94.71%)d0.10(0.48%)	1.148168819	-0.350554623 Hartree
65	RY(1)S1 s(0.24%)p9.54(2.26%)d99.99(97.51%)	0.070332476	0.623199918 Hartree
66	RY(2)S1 s(0.00%)p1.00(100.00%)	0.009535154	0.497993306 Hartree
67	RY(3)S1 s(0.00%)p1.00(100.00%)	0.009535154	0.497993306 Hartree
68	RY(4)S1 s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.009478352	0.498053336 Hartree
69	RY(5)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.008607195	0.566656805 Hartree
70	RY(6)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.008607195	0.566656805 Hartree
71	RY(7)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.008607195	0.566656805 Hartree
72	RY(8)S1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000406312	0.978149217 Hartree
73	RY(9)S1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000001123	3.264339685 Hartree
74	RY(1)Cl2 s(61.59%)p0.57(34.96%)d0.06(3.44%)	0.008266185	0.576968214 Hartree
75	RY(2)Cl2 s(0.00%)p1.00(80.26%)d0.25(19.74%)	0.001086572	0.512390745 Hartree
76	RY(3)Cl2 s(0.00%)p1.00(80.26%)d0.25(19.74%)	0.001086572	0.512390745 Hartree
77	RY(4)Cl2 s(0.00%)p1.00(19.76%)d4.06(80.24%)	0.000250927	0.825363633 Hartree
78	RY(5)Cl2 s(0.00%)p1.00(19.76%)d4.06(80.24%)	0.000250927	0.825363633 Hartree
79	RY(6)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000170485	0.844464708 Hartree
80	RY(7)Cl2 s(5.82%)p0.06(0.33%)d16.13(93.85%)	0.000105533	1.000997805 Hartree
81	RY(8)Cl2 s(33.90%)p1.90(64.32%)d0.05(1.78%)	0.000043279	0.457459614 Hartree
82	RY(9)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000032958	0.831257406 Hartree
83	RY(10)Cl2 s(98.60%)p0.01(0.96%)d0.00(0.44%)	0.000000245	4.155314621 Hartree
84	RY(1)Cl3 s(61.59%)p0.57(34.96%)d0.06(3.44%)	0.008266185	0.576968214 Hartree
85	RY(2)Cl3 s(0.00%)p1.00(80.26%)d0.25(19.74%)	0.001086572	0.512390745 Hartree
86	RY(3)Cl3 s(0.00%)p1.00(80.26%)d0.25(19.74%)	0.001086572	0.512390745 Hartree
87	RY(4)Cl3 s(0.00%)p1.00(19.76%)d4.06(80.24%)	0.000250927	0.825363633 Hartree
88	RY(5)Cl3 s(0.00%)p1.00(19.76%)d4.06(80.24%)	0.000250927	0.825363633 Hartree
89	RY(6)Cl3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000170485	0.844464708 Hartree
90	RY(7)Cl3 s(5.82%)p0.06(0.33%)d16.13(93.85%)	0.000105533	1.000997806 Hartree
91	RY(8)Cl3 s(33.90%)p1.90(64.32%)d0.05(1.78%)	0.000043279	0.457459613 Hartree
92	RY(9)Cl3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000032958	0.831257406 Hartree
93	RY(10)Cl3 s(98.60%)p0.01(0.96%)d0.00(0.44%)	0.000000245	4.155314621 Hartree
94	RY(1)Cl4 s(61.59%)p0.57(34.96%)d0.06(3.44%)	0.008266185	0.576968214 Hartree
95	RY(2)Cl4 s(0.00%)p1.00(80.26%)d0.25(19.74%)	0.001086572	0.512390745 Hartree
96	RY(3)Cl4 s(0.00%)p1.00(80.26%)d0.25(19.74%)	0.001086572	0.512390745 Hartree
97	RY(4)Cl4 s(0.00%)p1.00(19.76%)d4.06(80.24%)	0.000250927	0.825363633 Hartree
98	RY(5)Cl4 s(0.00%)p1.00(19.76%)d4.06(80.24%)	0.000250927	0.825363633 Hartree
99	RY(6)Cl4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000170485	0.844464708 Hartree
100	RY(7)Cl4 s(5.82%)p0.06(0.33%)d16.13(93.85%)	0.000105533	1.000997805 Hartree
101	RY(8)Cl4 s(33.90%)p1.90(64.32%)d0.05(1.78%)	0.000043279	0.457459614 Hartree
102	RY(9)Cl4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000032958	0.831257406 Hartree
103	RY(10)Cl4 s(98.60%)p0.01(0.96%)d0.00(0.44%)	0.000000245	4.155314620 Hartree
104	RY(1)Cl5 s(61.59%)p0.57(34.96%)d0.06(3.44%)	0.008266185	0.576968214 Hartree
105	RY(2)Cl5 s(0.00%)p1.00(80.26%)d0.25(19.74%)	0.001086572	0.512390745 Hartree
106	RY(3)Cl5 s(0.00%)p1.00(80.26%)d0.25(19.74%)	0.001086572	0.512390745 Hartree
107	RY(4)Cl5 s(0.00%)p1.00(19.76%)d4.06(80.24%)	0.000250927	0.825363633 Hartree
108	RY(5)Cl5 s(0.00%)p1.00(19.76%)d4.06(80.24%)	0.000250927	0.825363633 Hartree
109	RY(6)Cl5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000170485	0.844464708 Hartree
110	RY(7)Cl5 s(5.82%)p0.06(0.33%)d16.13(93.85%)	0.000105533	1.000997805 Hartree
111	RY(8)Cl5 s(33.90%)p1.90(64.32%)d0.05(1.78%)	0.000043279	0.457459614 Hartree
112	RY(9)Cl5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000032958	0.831257406 Hartree
113	RY(10)Cl5 s(98.60%)p0.01(0.96%)d0.00(0.44%)	0.000000245	4.155314621 Hartree
114	RY(1)Cl6 s(61.27%)p0.57(34.95%)d0.06(3.78%)	0.006049470	0.580406951 Hartree
115	RY(2)Cl6 s(0.00%)p1.00(80.26%)d0.25(19.74%)	0.001086572	0.512390745 Hartree
116	RY(3)Cl6 s(0.00%)p1.00(80.26%)d0.25(19.74%)	0.001086572	0.512390745 Hartree
117	RY(4)Cl6 s(0.00%)p1.00(19.76%)d4.06(80.24%)	0.000250927	0.825363633 Hartree
118	RY(5)Cl6 s(0.00%)p1.00(19.76%)d4.06(80.24%)	0.000250927	0.825363633 Hartree
119	RY(6)Cl6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000170485	0.844464708 Hartree
120	RY(7)Cl6 s(5.92%)p0.06(0.34%)d15.82(93.74%)	0.000104657	1.004193528 Hartree
121	RY(8)Cl6 s(34.24%)p1.87(64.10%)d0.05(1.66%)	0.000043164	0.455775179 Hartree
122	RY(9)Cl6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000032958	0.831257406 Hartree
123	RY(10)Cl6 s(98.60%)p0.01(0.96%)d0.00(0.44%)	0.000000245	4.155326038 Hartree
124	RY(1)Cl7 s(61.59%)p0.57(34.96%)d0.06(3.44%)	0.008266185	0.576968214 Hartree
125	RY(2)Cl7 s(0.00%)p1.00(80.26%)d0.25(19.74%)	0.001086572	0.512390745 Hartree
126	RY(3)Cl7 s(0.00%)p1.00(80.26%)d0.25(19.74%)	0.001086572	0.512390745 Hartree
127	RY(4)Cl7 s(0.00%)p1.00(19.76%)d4.06(80.24%)	0.000250927	0.825363633 Hartree
128	RY(5)Cl7 s(0.00%)p1.00(19.76%)d4.06(80.24%)	0.000250927	0.825363633 Hartree
129	RY(6)Cl7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000170485	0.844464708 Hartree
130	RY(7)Cl7 s(5.82%)p0.06(0.33%)d16.13(93.85%)	0.000105533	1.000997806 Hartree
131	RY(8)Cl7 s(33.90%)p1.90(64.32%)d0.05(1.78%)	0.000043279	0.457459614 Hartree
132	RY(9)Cl7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000032958	0.831257406 Hartree
133	RY(10)Cl7 s(98.60%)p0.01(0.96%)d0.00(0.44%)	0.000000245	4.155314621 Hartree

Display Range		- / 133
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	1358	1.999999952	-88.576870875 Hartree
2	CR(2)S1	1359	1.999977484	-8.849476487 Hartree
3	CR(3)S1	1360	1.999980502	-6.192044789 Hartree
4	CR(4)S1	1361	1.999980502	-6.192044789 Hartree
5	CR(5)S1	1362	1.999980502	-6.192044789 Hartree
6	CR(1)Cl2	1363	1.999999992	-101.469240684 Hartree
7	CR(2)Cl2	1364	1.999994426	-9.630463241 Hartree
8	CR(3)Cl2	1365	1.999996299	-7.261396467 Hartree
9	CR(4)Cl2	1366	1.999996299	-7.261396467 Hartree
10	CR(5)Cl2	1367	1.999993547	-7.274537721 Hartree
11	CR(1)Cl3	1368	1.999999992	-101.469240683 Hartree
12	CR(2)Cl3	1369	1.999994426	-9.630463241 Hartree
13	CR(3)Cl3	1370	1.999996299	-7.261396467 Hartree
14	CR(4)Cl3	1371	1.999993547	-7.274537721 Hartree
15	CR(5)Cl3	1372	1.999996299	-7.261396467 Hartree
16	CR(1)Cl4	1373	1.999999992	-101.469240683 Hartree
17	CR(2)Cl4	1374	1.999994426	-9.630463241 Hartree
18	CR(3)Cl4	1375	1.999993547	-7.274537721 Hartree
19	CR(4)Cl4	1376	1.999996299	-7.261396467 Hartree
20	CR(5)Cl4	1377	1.999996299	-7.261396467 Hartree
21	CR(1)Cl5	1378	1.999999992	-101.469240683 Hartree
22	CR(2)Cl5	1379	1.999994426	-9.630463241 Hartree
23	CR(3)Cl5	1380	1.999996299	-7.261396467 Hartree
24	CR(4)Cl5	1381	1.999996299	-7.261396467 Hartree
25	CR(5)Cl5	1382	1.999993547	-7.274537721 Hartree
26	CR(1)Cl6	1383	1.999999992	-101.469240683 Hartree
27	CR(2)Cl6	1384	1.999994426	-9.630463241 Hartree
28	CR(3)Cl6	1385	1.999993547	-7.274537721 Hartree
29	CR(4)Cl6	1386	1.999996299	-7.261396467 Hartree
30	CR(5)Cl6	1387	1.999996299	-7.261396467 Hartree
31	CR(1)Cl7	1388	1.999999992	-101.469240684 Hartree
32	CR(2)Cl7	1389	1.999994426	-9.630463240 Hartree
33	CR(3)Cl7	1390	1.999996299	-7.261396467 Hartree
34	CR(4)Cl7	1391	1.999993547	-7.274537721 Hartree
35	CR(5)Cl7	1392	1.999996299	-7.261396467 Hartree
36	LP(1)Cl2	1393	1.985444939	-0.788794895 Hartree
37	LP(2)Cl2	1394	1.982336875	-0.359140585 Hartree
38	LP(3)Cl2	1395	1.982336875	-0.359140585 Hartree
39	LP(1)Cl3	1396	1.985444939	-0.788794895 Hartree
40	LP(2)Cl3	1397	1.982336875	-0.359140585 Hartree
41	LP(3)Cl3	1398	1.982336875	-0.359140585 Hartree
42	LP(1)Cl4	1399	1.985444939	-0.788794895 Hartree
43	LP(2)Cl4	1400	1.982336875	-0.359140585 Hartree
44	LP(3)Cl4	1401	1.982336875	-0.359140585 Hartree
45	LP(1)Cl5	1402	1.985444939	-0.788794895 Hartree
46	LP(2)Cl5	1403	1.982336875	-0.359140585 Hartree
47	LP(3)Cl5	1404	1.982336875	-0.359140585 Hartree
48	LP(1)Cl6	1405	1.985444939	-0.788794895 Hartree
49	LP(2)Cl6	1406	1.982336875	-0.359140585 Hartree
50	LP(3)Cl6	1407	1.982336875	-0.359140585 Hartree
51	LP(4)Cl6	1408	1.150386525	-0.355516064 Hartree
52	LP(1)Cl7	1409	1.985444939	-0.788794895 Hartree
53	LP(2)Cl7	1410	1.982336875	-0.359140585 Hartree
54	LP(3)Cl7	1411	1.982336875	-0.359140585 Hartree
55	BD(1)S1-Cl2	1412, 1413	1.775242171	-0.517014187 Hartree
56	BD(1)S1-Cl3	1414, 1415	1.775242171	-0.517014187 Hartree
57	BD(1)S1-Cl4	1416, 1417	1.936758809	-0.614335198 Hartree
58	BD(1)S1-Cl5	1418, 1419	1.775242171	-0.517014187 Hartree
59	BD(1)S1-Cl7	1420, 1421	1.775242171	-0.517014187 Hartree
60	BD*(1)S1-Cl2		0.372413432	-0.071554116 Hartree
61	BD*(1)S1-Cl3		0.372413432	-0.071554116 Hartree
62	BD*(1)S1-Cl4		0.431063257	-0.184362355 Hartree
63	BD*(1)S1-Cl5		0.372413432	-0.071554116 Hartree
64	BD*(1)S1-Cl7		0.372413432	-0.071554116 Hartree
65	RY(1)S1	1422	0.070332476	0.623199918 Hartree
66	RY(2)S1	1423	0.009535154	0.497993306 Hartree
67	RY(3)S1	1424	0.009535154	0.497993306 Hartree
68	RY(4)S1	1425	0.009478352	0.498053336 Hartree
69	RY(5)S1	1426	0.008607195	0.566656805 Hartree
70	RY(6)S1	1427	0.008607195	0.566656805 Hartree
71	RY(7)S1	1428	0.008607195	0.566656805 Hartree
72	RY(8)S1	1429	0.000406312	0.978149217 Hartree
73	RY(9)S1	1430	0.000001123	3.264339685 Hartree
74	RY(1)Cl2	1431	0.008266185	0.576968214 Hartree
75	RY(2)Cl2	1432	0.001086572	0.512390745 Hartree
76	RY(3)Cl2	1433	0.001086572	0.512390745 Hartree
77	RY(4)Cl2	1434	0.000250927	0.825363633 Hartree
78	RY(5)Cl2	1435	0.000250927	0.825363633 Hartree
79	RY(6)Cl2	1436	0.000170485	0.844464708 Hartree
80	RY(7)Cl2	1437	0.000105533	1.000997805 Hartree
81	RY(8)Cl2	1438	0.000043279	0.457459614 Hartree
82	RY(9)Cl2	1439	0.000032958	0.831257406 Hartree
83	RY(10)Cl2	1440	0.000000245	4.155314621 Hartree
84	RY(1)Cl3	1441	0.008266185	0.576968214 Hartree
85	RY(2)Cl3	1442	0.001086572	0.512390745 Hartree
86	RY(3)Cl3	1443	0.001086572	0.512390745 Hartree
87	RY(4)Cl3	1444	0.000250927	0.825363633 Hartree
88	RY(5)Cl3	1445	0.000250927	0.825363633 Hartree
89	RY(6)Cl3	1446	0.000170485	0.844464708 Hartree
90	RY(7)Cl3	1447	0.000105533	1.000997806 Hartree
91	RY(8)Cl3	1448	0.000043279	0.457459613 Hartree
92	RY(9)Cl3	1449	0.000032958	0.831257406 Hartree
93	RY(10)Cl3	1450	0.000000245	4.155314621 Hartree
94	RY(1)Cl4	1451	0.008266185	0.576968214 Hartree
95	RY(2)Cl4	1452	0.001086572	0.512390745 Hartree
96	RY(3)Cl4	1453	0.001086572	0.512390745 Hartree
97	RY(4)Cl4	1454	0.000250927	0.825363633 Hartree
98	RY(5)Cl4	1455	0.000250927	0.825363633 Hartree
99	RY(6)Cl4	1456	0.000170485	0.844464708 Hartree
100	RY(7)Cl4	1457	0.000105533	1.000997805 Hartree
101	RY(8)Cl4	1458	0.000043279	0.457459614 Hartree
102	RY(9)Cl4	1459	0.000032958	0.831257406 Hartree
103	RY(10)Cl4	1460	0.000000245	4.155314620 Hartree
104	RY(1)Cl5	1461	0.008266185	0.576968214 Hartree
105	RY(2)Cl5	1462	0.001086572	0.512390745 Hartree
106	RY(3)Cl5	1463	0.001086572	0.512390745 Hartree
107	RY(4)Cl5	1464	0.000250927	0.825363633 Hartree
108	RY(5)Cl5	1465	0.000250927	0.825363633 Hartree
109	RY(6)Cl5	1466	0.000170485	0.844464708 Hartree
110	RY(7)Cl5	1467	0.000105533	1.000997805 Hartree
111	RY(8)Cl5	1468	0.000043279	0.457459614 Hartree
112	RY(9)Cl5	1469	0.000032958	0.831257406 Hartree
113	RY(10)Cl5	1470	0.000000245	4.155314621 Hartree
114	RY(1)Cl6	1471	0.006049470	0.580406951 Hartree
115	RY(2)Cl6	1472	0.001086572	0.512390745 Hartree
116	RY(3)Cl6	1473	0.001086572	0.512390745 Hartree
117	RY(4)Cl6	1474	0.000250927	0.825363633 Hartree
118	RY(5)Cl6	1475	0.000250927	0.825363633 Hartree
119	RY(6)Cl6	1476	0.000170485	0.844464708 Hartree
120	RY(7)Cl6	1477	0.000104657	1.004193528 Hartree
121	RY(8)Cl6	1478	0.000043164	0.455775179 Hartree
122	RY(9)Cl6	1479	0.000032958	0.831257406 Hartree
123	RY(10)Cl6	1480	0.000000245	4.155326038 Hartree
124	RY(1)Cl7	1481	0.008266185	0.576968214 Hartree
125	RY(2)Cl7	1482	0.001086572	0.512390745 Hartree
126	RY(3)Cl7	1483	0.001086572	0.512390745 Hartree
127	RY(4)Cl7	1484	0.000250927	0.825363633 Hartree
128	RY(5)Cl7	1485	0.000250927	0.825363633 Hartree
129	RY(6)Cl7	1486	0.000170485	0.844464708 Hartree
130	RY(7)Cl7	1487	0.000105533	1.000997806 Hartree
131	RY(8)Cl7	1488	0.000043279	0.457459614 Hartree
132	RY(9)Cl7	1489	0.000032958	0.831257406 Hartree
133	RY(10)Cl7	1490	0.000000245	4.155314621 Hartree

READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738)