WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H6
Symmetry	D6H
Basis	6-31G(d)
RB3LYP Energy	-232.248660018 Hartree
Dipole Moment	0.0000 Debye
Server	batch (259734)
CPU time	29.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.128552
2	C	-0.128552
3	C	-0.128552
4	C	-0.128552
5	C	-0.128552
6	C	-0.128552
7	H	0.128552
8	H	0.128552
9	H	0.128552
10	H	0.128552
11	H	0.128552
12	H	0.128552

Molecular Orbitals

Display Range		- / 102
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1G	2	-10.18774 Hartree
2	E1U	2	-10.18747 Hartree
3	E1U	2	-10.18747 Hartree
4	E2G	2	-10.18692 Hartree
5	E2G	2	-10.18692 Hartree
6	B1U	2	-10.18665 Hartree
7	A1G	2	-0.84633 Hartree
8	E1U	2	-0.73983 Hartree
9	E1U	2	-0.73983 Hartree
10	E2G	2	-0.59749 Hartree
11	E2G	2	-0.59749 Hartree
12	A1G	2	-0.51855 Hartree
13	B1U	2	-0.45929 Hartree
14	B2U	2	-0.43811 Hartree
15	E1U	2	-0.41726 Hartree
16	E1U	2	-0.41726 Hartree
17	A2U	2	-0.35941 Hartree
18	E2G	2	-0.34027 Hartree
19	E2G	2	-0.34027 Hartree
20	E1G	2	-0.24629 Hartree
21	E1G	2	-0.24629 Hartree
22	E2U	0	0.00362 Hartree
23	E2U	0	0.00362 Hartree
24	A1G	0	0.09075 Hartree
25	E1U	0	0.14469 Hartree
26	E1U	0	0.14469 Hartree
27	B2G	0	0.16395 Hartree
28	E2G	0	0.18186 Hartree
29	E2G	0	0.18186 Hartree
30	B1U	0	0.19027 Hartree
31	E2G	0	0.30266 Hartree
32	E2G	0	0.30266 Hartree
33	E1U	0	0.31914 Hartree
34	E1U	0	0.31914 Hartree
35	B2U	0	0.47488 Hartree
36	A2U	0	0.52732 Hartree
37	B1U	0	0.54905 Hartree
38	A1G	0	0.55028 Hartree
39	A2G	0	0.56398 Hartree
40	A1G	0	0.59251 Hartree
41	E1G	0	0.60203 Hartree
42	E1G	0	0.60203 Hartree
43	E2G	0	0.60207 Hartree
44	E2G	0	0.60207 Hartree
45	E1U	0	0.62680 Hartree
46	E1U	0	0.62680 Hartree
47	E2U	0	0.66754 Hartree
48	E2U	0	0.66754 Hartree
49	B2G	0	0.74486 Hartree
50	E2G	0	0.84002 Hartree
51	E2G	0	0.84002 Hartree
52	B1U	0	0.84112 Hartree
53	E1U	0	0.86502 Hartree
54	E1U	0	0.86502 Hartree
55	E1U	0	0.93905 Hartree
56	E1U	0	0.93905 Hartree
57	A1G	0	0.94062 Hartree
58	A2G	0	0.95799 Hartree
59	E2G	0	1.08261 Hartree
60	E2G	0	1.08261 Hartree
61	E1U	0	1.14241 Hartree
62	E1U	0	1.14241 Hartree
63	B1U	0	1.20101 Hartree
64	B1G	0	1.26189 Hartree
65	A2U	0	1.39628 Hartree
66	E2G	0	1.43639 Hartree
67	E2G	0	1.43639 Hartree
68	E2U	0	1.48698 Hartree
69	E2U	0	1.48698 Hartree
70	E1G	0	1.51542 Hartree
71	E1G	0	1.51542 Hartree
72	A1G	0	1.75689 Hartree
73	B2U	0	1.78988 Hartree
74	A1G	0	1.85729 Hartree
75	B1U	0	1.89561 Hartree
76	E1U	0	1.97355 Hartree
77	E1U	0	1.97355 Hartree
78	E2G	0	2.06602 Hartree
79	E2G	0	2.06602 Hartree
80	E2U	0	2.15165 Hartree
81	E2U	0	2.15165 Hartree
82	E1U	0	2.15444 Hartree
83	E1U	0	2.15444 Hartree
84	E1G	0	2.30949 Hartree
85	E1G	0	2.30949 Hartree
86	B2G	0	2.32164 Hartree
87	E2G	0	2.54576 Hartree
88	E2G	0	2.54576 Hartree
89	A1U	0	2.65692 Hartree
90	E2G	0	2.70543 Hartree
91	E2G	0	2.70543 Hartree
92	E1U	0	2.72193 Hartree
93	E1U	0	2.72193 Hartree
94	B1U	0	2.76007 Hartree
95	A2G	0	3.01698 Hartree
96	B1U	0	3.41021 Hartree
97	A1G	0	4.08521 Hartree
98	E1U	0	4.11775 Hartree
99	E1U	0	4.11775 Hartree
100	E2G	0	4.33035 Hartree
101	E2G	0	4.33035 Hartree
102	B1U	0	4.66590 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.23671
2	C	-0.23671
3	C	-0.23671
4	C	-0.23671
5	C	-0.23671
6	C	-0.23671
7	H	0.23671
8	H	0.23671
9	H	0.23671
10	H	0.23671
11	H	0.23671
12	H	0.23671

Natural Atomic Orbitals

Display Range		- / 102
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996397	-10.187166735 Hartree
2	C1 Val(2s)	0.968980817	-0.088913564 Hartree
3	C1 Ryd(3s)	0.000464842	1.267804676 Hartree
4	C1 Ryd(4s)	0.000051438	4.000451930 Hartree
5	C1 Val(2p)	1.060312350	0.010082383 Hartree
6	C1 Ryd(3p)	0.003975451	0.700479765 Hartree
7	C1 Val(2p)	1.195245129	-0.036299480 Hartree
8	C1 Ryd(3p)	0.005088676	1.124496085 Hartree
9	C1 Val(2p)	0.998512406	-0.096767575 Hartree
10	C1 Ryd(3p)	0.000625748	0.626697593 Hartree
11	C1 Ryd(3d)	0.000780406	2.387658631 Hartree
12	C1 Ryd(3d)	0.000532558	1.950754905 Hartree
13	C1 Ryd(3d)	0.000329289	1.801701879 Hartree
14	C1 Ryd(3d)	0.001073779	2.357423711 Hartree
15	C1 Ryd(3d)	0.000737062	2.241563899 Hartree
16	C2 Cor(1s)	1.999996397	-10.187166735 Hartree
17	C2 Val(2s)	0.968980817	-0.088913564 Hartree
18	C2 Ryd(3s)	0.000464842	1.267804676 Hartree
19	C2 Ryd(4s)	0.000051438	4.000451930 Hartree
20	C2 Val(2p)	1.161511934	-0.024704014 Hartree
21	C2 Ryd(3p)	0.004810370	1.018492005 Hartree
22	C2 Val(2p)	1.094045545	-0.001513083 Hartree
23	C2 Ryd(3p)	0.004253757	0.806483845 Hartree
24	C2 Val(2p)	0.998512406	-0.096767575 Hartree
25	C2 Ryd(3p)	0.000625748	0.626697593 Hartree
26	C2 Ryd(3d)	0.001000436	2.364982441 Hartree
27	C2 Ryd(3d)	0.000380106	1.838965135 Hartree
28	C2 Ryd(3d)	0.000481741	1.913491648 Hartree
29	C2 Ryd(3d)	0.000853750	2.380099901 Hartree
30	C2 Ryd(3d)	0.000737062	2.241563899 Hartree
31	C3 Cor(1s)	1.999996397	-10.187166735 Hartree
32	C3 Val(2s)	0.968980817	-0.088913564 Hartree
33	C3 Ryd(3s)	0.000464842	1.267804676 Hartree
34	C3 Ryd(4s)	0.000051438	4.000451930 Hartree
35	C3 Val(2p)	1.161511934	-0.024704014 Hartree
36	C3 Ryd(3p)	0.004810370	1.018492005 Hartree
37	C3 Val(2p)	1.094045545	-0.001513083 Hartree
38	C3 Ryd(3p)	0.004253757	0.806483845 Hartree
39	C3 Val(2p)	0.998512406	-0.096767575 Hartree
40	C3 Ryd(3p)	0.000625748	0.626697593 Hartree
41	C3 Ryd(3d)	0.001000436	2.364982441 Hartree
42	C3 Ryd(3d)	0.000380106	1.838965135 Hartree
43	C3 Ryd(3d)	0.000481741	1.913491648 Hartree
44	C3 Ryd(3d)	0.000853750	2.380099901 Hartree
45	C3 Ryd(3d)	0.000737062	2.241563899 Hartree
46	C4 Cor(1s)	1.999996397	-10.187166735 Hartree
47	C4 Val(2s)	0.968980817	-0.088913564 Hartree
48	C4 Ryd(3s)	0.000464842	1.267804676 Hartree
49	C4 Ryd(4s)	0.000051438	4.000451930 Hartree
50	C4 Val(2p)	1.060312350	0.010082383 Hartree
51	C4 Ryd(3p)	0.003975451	0.700479765 Hartree
52	C4 Val(2p)	1.195245129	-0.036299480 Hartree
53	C4 Ryd(3p)	0.005088676	1.124496085 Hartree
54	C4 Val(2p)	0.998512406	-0.096767575 Hartree
55	C4 Ryd(3p)	0.000625748	0.626697593 Hartree
56	C4 Ryd(3d)	0.000780406	2.387658631 Hartree
57	C4 Ryd(3d)	0.000532558	1.950754905 Hartree
58	C4 Ryd(3d)	0.000329289	1.801701879 Hartree
59	C4 Ryd(3d)	0.001073779	2.357423711 Hartree
60	C4 Ryd(3d)	0.000737062	2.241563899 Hartree
61	C5 Cor(1s)	1.999996397	-10.187166735 Hartree
62	C5 Val(2s)	0.968980817	-0.088913564 Hartree
63	C5 Ryd(3s)	0.000464842	1.267804676 Hartree
64	C5 Ryd(4s)	0.000051438	4.000451930 Hartree
65	C5 Val(2p)	1.161511934	-0.024704014 Hartree
66	C5 Ryd(3p)	0.004810370	1.018492005 Hartree
67	C5 Val(2p)	1.094045545	-0.001513083 Hartree
68	C5 Ryd(3p)	0.004253757	0.806483845 Hartree
69	C5 Val(2p)	0.998512406	-0.096767575 Hartree
70	C5 Ryd(3p)	0.000625748	0.626697593 Hartree
71	C5 Ryd(3d)	0.001000436	2.364982441 Hartree
72	C5 Ryd(3d)	0.000380106	1.838965135 Hartree
73	C5 Ryd(3d)	0.000481741	1.913491648 Hartree
74	C5 Ryd(3d)	0.000853750	2.380099901 Hartree
75	C5 Ryd(3d)	0.000737062	2.241563899 Hartree
76	C6 Cor(1s)	1.999996397	-10.187166735 Hartree
77	C6 Val(2s)	0.968980817	-0.088913564 Hartree
78	C6 Ryd(3s)	0.000464842	1.267804676 Hartree
79	C6 Ryd(4s)	0.000051438	4.000451930 Hartree
80	C6 Val(2p)	1.161511934	-0.024704014 Hartree
81	C6 Ryd(3p)	0.004810370	1.018492005 Hartree
82	C6 Val(2p)	1.094045545	-0.001513083 Hartree
83	C6 Ryd(3p)	0.004253757	0.806483845 Hartree
84	C6 Val(2p)	0.998512406	-0.096767575 Hartree
85	C6 Ryd(3p)	0.000625748	0.626697593 Hartree
86	C6 Ryd(3d)	0.001000436	2.364982441 Hartree
87	C6 Ryd(3d)	0.000380106	1.838965135 Hartree
88	C6 Ryd(3d)	0.000481741	1.913491648 Hartree
89	C6 Ryd(3d)	0.000853750	2.380099901 Hartree
90	C6 Ryd(3d)	0.000737062	2.241563899 Hartree
91	H7 Val(1s)	0.762450704	0.110819783 Hartree
92	H7 Ryd(2s)	0.000842949	0.580139142 Hartree
93	H8 Val(1s)	0.762450704	0.110819783 Hartree
94	H8 Ryd(2s)	0.000842949	0.580139142 Hartree
95	H9 Val(1s)	0.762450704	0.110819783 Hartree
96	H9 Ryd(2s)	0.000842949	0.580139142 Hartree
97	H10 Val(1s)	0.762450704	0.110819783 Hartree
98	H10 Ryd(2s)	0.000842949	0.580139142 Hartree
99	H11 Val(1s)	0.762450704	0.110819783 Hartree
100	H11 Ryd(2s)	0.000842949	0.580139142 Hartree
101	H12 Val(1s)	0.762450704	0.110819783 Hartree
102	H12 Ryd(2s)	0.000842949	0.580139142 Hartree

Natural Hybrid Orbitals

Display Range		- / 102
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996397	-10.187166735 Hartree
2	CR(1)C2 s(100.00%)	1.999996397	-10.187166735 Hartree
3	CR(1)C3 s(100.00%)	1.999996397	-10.187166735 Hartree
4	CR(1)C4 s(100.00%)	1.999996397	-10.187166735 Hartree
5	CR(1)C5 s(100.00%)	1.999996397	-10.187166735 Hartree
6	CR(1)C6 s(100.00%)	1.999996397	-10.187166735 Hartree
7	BD(1)C1(C2) 1s(35.43%)p1.82(64.51%)d0.00(0.06%)	0.998041979	0.005912694 Hartree
8	BD(1)C2(C1) 2s(35.43%)p1.82(64.51%)d0.00(0.06%)	0.998041979	0.005912694 Hartree
9	BD(1)C1(C6) 1s(35.43%)p1.82(64.51%)d0.00(0.06%)	0.998041979	0.005912694 Hartree
10	BD(1)C6(C1) 6s(35.43%)p1.82(64.51%)d0.00(0.06%)	0.998041979	0.005912694 Hartree
11	BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998971090	-0.097493298 Hartree
12	BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998971090	-0.097493298 Hartree
13	BD(1)C1(H12) 1s(29.08%)p2.44(70.85%)d0.00(0.08%)	1.233405066	-0.108458518 Hartree
14	BD(1)H12(C1) 12s(100.00%)	0.762449044	0.111618903 Hartree
15	BD(1)C2(C3) 2s(35.43%)p1.82(64.51%)d0.00(0.06%)	0.998041979	0.005912694 Hartree
16	BD(1)C3(C2) 3s(35.43%)p1.82(64.51%)d0.00(0.06%)	0.998041979	0.005912694 Hartree
17	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998971090	-0.097493298 Hartree
18	BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998971090	-0.097493298 Hartree
19	BD(1)C2(H11) 2s(29.08%)p2.44(70.85%)d0.00(0.08%)	1.233405066	-0.108458518 Hartree
20	BD(1)H11(C2) 11s(100.00%)	0.762449044	0.111618903 Hartree
21	BD(1)C3(C4) 3s(35.43%)p1.82(64.51%)d0.00(0.06%)	0.998041979	0.005912694 Hartree
22	BD(1)C4(C3) 4s(35.43%)p1.82(64.51%)d0.00(0.06%)	0.998041979	0.005912694 Hartree
23	BD(1)C3(H10) 3s(29.08%)p2.44(70.85%)d0.00(0.08%)	1.233405066	-0.108458518 Hartree
24	BD(1)H10(C3) 10s(100.00%)	0.762449044	0.111618903 Hartree
25	BD(1)C4(C5) 4s(35.43%)p1.82(64.51%)d0.00(0.06%)	0.998041979	0.005912694 Hartree
26	BD(1)C5(C4) 5s(35.43%)p1.82(64.51%)d0.00(0.06%)	0.998041979	0.005912694 Hartree
27	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998971090	-0.097493298 Hartree
28	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998971090	-0.097493298 Hartree
29	BD(1)C4(H9) 4s(29.08%)p2.44(70.85%)d0.00(0.08%)	1.233405066	-0.108458518 Hartree
30	BD(1)H9(C4) 9s(100.00%)	0.762449044	0.111618903 Hartree
31	BD(1)C5(C6) 5s(35.43%)p1.82(64.51%)d0.00(0.06%)	0.998041979	0.005912694 Hartree
32	BD(1)C6(C5) 6s(35.43%)p1.82(64.51%)d0.00(0.06%)	0.998041979	0.005912694 Hartree
33	BD(1)C5(H8) 5s(29.08%)p2.44(70.85%)d0.00(0.08%)	1.233405066	-0.108458518 Hartree
34	BD(1)H8(C5) 8s(100.00%)	0.762449044	0.111618903 Hartree
35	BD(1)C6(H7) 6s(29.08%)p2.44(70.85%)d0.00(0.08%)	1.233405066	-0.108458518 Hartree
36	BD(1)H7(C6) 7s(100.00%)	0.762449044	0.111618903 Hartree
37	RY(1)C1 s(0.19%)p99.99(92.49%)d39.35(7.32%)	0.004679374	1.267227160 Hartree
38	RY(2)C1 s(0.00%)p1.00(98.83%)d0.01(1.17%)	0.002259615	0.720591886 Hartree
39	RY(3)C1 s(0.00%)p1.00(1.25%)d79.01(98.75%)	0.000631605	1.933328362 Hartree
40	RY(4)C1 s(0.00%)p1.00(87.96%)d0.14(12.04%)	0.000397305	0.739013545 Hartree
41	RY(5)C1 s(97.99%)p0.00(0.08%)d0.02(1.93%)	0.000124452	1.015372999 Hartree
42	RY(6)C1 s(0.00%)p1.00(1.24%)d79.92(98.76%)	0.000116211	2.353799884 Hartree
43	RY(7)C1 s(99.22%)p0.00(0.01%)d0.01(0.77%)	0.000038464	4.219202990 Hartree
44	RY(8)C1 s(0.17%)p43.24(7.18%)d99.99(92.66%)	0.000002798	2.154553412 Hartree
45	RY(9)C1 s(0.00%)p1.00(10.83%)d8.23(89.17%)	0.000000000	1.707538193 Hartree
46	RY(10)C1 s(2.50%)p0.13(0.32%)d38.86(97.18%)	0.000000011	2.330632835 Hartree
47	RY(1)C2 s(0.19%)p99.99(92.49%)d39.35(7.32%)	0.004679374	1.267227160 Hartree
48	RY(2)C2 s(0.00%)p1.00(98.83%)d0.01(1.17%)	0.002259615	0.720591886 Hartree
49	RY(3)C2 s(0.00%)p1.00(1.25%)d79.01(98.75%)	0.000631605	1.933328362 Hartree
50	RY(4)C2 s(0.00%)p1.00(87.96%)d0.14(12.04%)	0.000397305	0.739013545 Hartree
51	RY(5)C2 s(97.99%)p0.00(0.08%)d0.02(1.93%)	0.000124452	1.015372999 Hartree
52	RY(6)C2 s(0.00%)p1.00(1.24%)d79.92(98.76%)	0.000116211	2.353799884 Hartree
53	RY(7)C2 s(99.22%)p0.00(0.01%)d0.01(0.77%)	0.000038464	4.219202990 Hartree
54	RY(8)C2 s(0.17%)p43.24(7.18%)d99.99(92.66%)	0.000002798	2.154553412 Hartree
55	RY(9)C2 s(0.00%)p1.00(10.83%)d8.23(89.17%)	0.000000000	1.707538193 Hartree
56	RY(10)C2 s(2.50%)p0.13(0.32%)d38.86(97.18%)	0.000000011	2.330632836 Hartree
57	RY(1)C3 s(0.19%)p99.99(92.49%)d39.35(7.32%)	0.004679374	1.267227160 Hartree
58	RY(2)C3 s(0.00%)p1.00(98.83%)d0.01(1.17%)	0.002259615	0.720591886 Hartree
59	RY(3)C3 s(0.00%)p1.00(1.25%)d79.01(98.75%)	0.000631605	1.933328362 Hartree
60	RY(4)C3 s(0.00%)p1.00(87.96%)d0.14(12.04%)	0.000397305	0.739013545 Hartree
61	RY(5)C3 s(97.99%)p0.00(0.08%)d0.02(1.93%)	0.000124452	1.015372999 Hartree
62	RY(6)C3 s(0.00%)p1.00(1.24%)d79.92(98.76%)	0.000116211	2.353799884 Hartree
63	RY(7)C3 s(99.22%)p0.00(0.01%)d0.01(0.77%)	0.000038464	4.219202989 Hartree
64	RY(8)C3 s(0.17%)p43.24(7.18%)d99.99(92.66%)	0.000002798	2.154553412 Hartree
65	RY(9)C3 s(0.00%)p1.00(10.83%)d8.23(89.17%)	0.000000000	1.707538193 Hartree
66	RY(10)C3 s(2.50%)p0.13(0.32%)d38.86(97.18%)	0.000000011	2.330632836 Hartree
67	RY(1)C4 s(0.19%)p99.99(92.49%)d39.35(7.32%)	0.004679374	1.267227160 Hartree
68	RY(2)C4 s(0.00%)p1.00(98.83%)d0.01(1.17%)	0.002259615	0.720591886 Hartree
69	RY(3)C4 s(0.00%)p1.00(1.25%)d79.01(98.75%)	0.000631605	1.933328362 Hartree
70	RY(4)C4 s(0.00%)p1.00(87.96%)d0.14(12.04%)	0.000397305	0.739013545 Hartree
71	RY(5)C4 s(97.99%)p0.00(0.08%)d0.02(1.93%)	0.000124452	1.015372999 Hartree
72	RY(6)C4 s(0.00%)p1.00(1.24%)d79.92(98.76%)	0.000116211	2.353799884 Hartree
73	RY(7)C4 s(99.22%)p0.00(0.01%)d0.01(0.77%)	0.000038464	4.219202990 Hartree
74	RY(8)C4 s(0.17%)p43.24(7.18%)d99.99(92.66%)	0.000002798	2.154553412 Hartree
75	RY(9)C4 s(0.00%)p1.00(10.83%)d8.23(89.17%)	0.000000000	1.707538193 Hartree
76	RY(10)C4 s(2.50%)p0.13(0.32%)d38.86(97.18%)	0.000000011	2.330632836 Hartree
77	RY(1)C5 s(0.19%)p99.99(92.49%)d39.35(7.32%)	0.004679374	1.267227160 Hartree
78	RY(2)C5 s(0.00%)p1.00(98.83%)d0.01(1.17%)	0.002259615	0.720591886 Hartree
79	RY(3)C5 s(0.00%)p1.00(1.25%)d79.01(98.75%)	0.000631605	1.933328362 Hartree
80	RY(4)C5 s(0.00%)p1.00(87.96%)d0.14(12.04%)	0.000397305	0.739013545 Hartree
81	RY(5)C5 s(97.99%)p0.00(0.08%)d0.02(1.93%)	0.000124452	1.015372999 Hartree
82	RY(6)C5 s(0.00%)p1.00(1.24%)d79.92(98.76%)	0.000116211	2.353799884 Hartree
83	RY(7)C5 s(99.22%)p0.00(0.01%)d0.01(0.77%)	0.000038464	4.219202990 Hartree
84	RY(8)C5 s(0.17%)p43.24(7.18%)d99.99(92.66%)	0.000002798	2.154553412 Hartree
85	RY(9)C5 s(0.00%)p1.00(10.83%)d8.23(89.17%)	0.000000000	1.707538193 Hartree
86	RY(10)C5 s(2.50%)p0.13(0.32%)d38.86(97.18%)	0.000000011	2.330632836 Hartree
87	RY(1)C6 s(0.19%)p99.99(92.49%)d39.35(7.32%)	0.004679374	1.267227160 Hartree
88	RY(2)C6 s(0.00%)p1.00(98.83%)d0.01(1.17%)	0.002259615	0.720591886 Hartree
89	RY(3)C6 s(0.00%)p1.00(1.25%)d79.01(98.75%)	0.000631605	1.933328362 Hartree
90	RY(4)C6 s(0.00%)p1.00(87.96%)d0.14(12.04%)	0.000397305	0.739013545 Hartree
91	RY(5)C6 s(97.99%)p0.00(0.08%)d0.02(1.93%)	0.000124452	1.015372999 Hartree
92	RY(6)C6 s(0.00%)p1.00(1.24%)d79.92(98.76%)	0.000116211	2.353799884 Hartree
93	RY(7)C6 s(99.22%)p0.00(0.01%)d0.01(0.77%)	0.000038464	4.219202990 Hartree
94	RY(8)C6 s(0.17%)p43.24(7.18%)d99.99(92.66%)	0.000002798	2.154553412 Hartree
95	RY(9)C6 s(0.00%)p1.00(10.83%)d8.23(89.17%)	0.000000000	1.707538193 Hartree
96	RY(10)C6 s(2.50%)p0.13(0.32%)d38.86(97.18%)	0.000000011	2.330632836 Hartree
97	RY(1)H7 s(100.00%)	0.000844609	0.579340022 Hartree
98	RY(1)H8 s(100.00%)	0.000844609	0.579340022 Hartree
99	RY(1)H9 s(100.00%)	0.000844609	0.579340022 Hartree
100	RY(1)H10 s(100.00%)	0.000844609	0.579340022 Hartree
101	RY(1)H11 s(100.00%)	0.000844609	0.579340022 Hartree
102	RY(1)H12 s(100.00%)	0.000844609	0.579340022 Hartree

Natural Bond Orbitals

Display Range		- / 102
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	256	1.999996397	-10.187166735 Hartree
2	CR(1)C2	257	1.999996397	-10.187166735 Hartree
3	CR(1)C3	258	1.999996397	-10.187166735 Hartree
4	CR(1)C4	259	1.999996397	-10.187166735 Hartree
5	CR(1)C5	260	1.999996397	-10.187166735 Hartree
6	CR(1)C6	261	1.999996397	-10.187166735 Hartree
7	BD(1)C1-C2	262, 263	1.981499696	-0.576719522 Hartree
8	BD(1)C1-C6	264, 265	1.981499696	-0.576719522 Hartree
9	BD(2)C1-C6	266, 267	1.665320715	-0.237669371 Hartree
10	BD(1)C1-H12	268, 269	1.983730217	-0.479502393 Hartree
11	BD(1)C2-C3	270, 271	1.981499696	-0.576719522 Hartree
12	BD(2)C2-C3	272, 273	1.665320715	-0.237669371 Hartree
13	BD(1)C2-H11	274, 275	1.983730217	-0.479502393 Hartree
14	BD(1)C3-C4	276, 277	1.981499696	-0.576719522 Hartree
15	BD(1)C3-H10	278, 279	1.983730217	-0.479502393 Hartree
16	BD(1)C4-C5	280, 281	1.981499696	-0.576719522 Hartree
17	BD(2)C4-C5	282, 283	1.665320715	-0.237669371 Hartree
18	BD(1)C4-H9	284, 285	1.983730217	-0.479502393 Hartree
19	BD(1)C5-C6	286, 287	1.981499696	-0.576719522 Hartree
20	BD(1)C5-H8	288, 289	1.983730217	-0.479502393 Hartree
21	BD(1)C6-H7	290, 291	1.983730217	-0.479502393 Hartree
22	BD*(1)C1-C2		0.014584263	0.588544909 Hartree
23	BD*(1)C1-C6		0.014584263	0.588544909 Hartree
24	BD*(2)C1-C6		0.332621464	0.042682775 Hartree
25	BD*(1)C1-H12		0.012123893	0.482662778 Hartree
26	BD*(1)C2-C3		0.014584263	0.588544909 Hartree
27	BD*(2)C2-C3		0.332621464	0.042682775 Hartree
28	BD*(1)C2-H11		0.012123893	0.482662778 Hartree
29	BD*(1)C3-C4		0.014584263	0.588544909 Hartree
30	BD*(1)C3-H10		0.012123893	0.482662778 Hartree
31	BD*(1)C4-C5		0.014584263	0.588544909 Hartree
32	BD*(2)C4-C5		0.332621464	0.042682775 Hartree
33	BD*(1)C4-H9		0.012123893	0.482662778 Hartree
34	BD*(1)C5-C6		0.014584263	0.588544909 Hartree
35	BD*(1)C5-H8		0.012123893	0.482662778 Hartree
36	BD*(1)C6-H7		0.012123893	0.482662778 Hartree
37	RY(1)C1	292	0.004679374	1.267227160 Hartree
38	RY(2)C1	293	0.002259615	0.720591886 Hartree
39	RY(3)C1	294	0.000631605	1.933328362 Hartree
40	RY(4)C1	295	0.000397305	0.739013545 Hartree
41	RY(5)C1	296	0.000124452	1.015372999 Hartree
42	RY(6)C1	297	0.000116211	2.353799884 Hartree
43	RY(7)C1	298	0.000038464	4.219202990 Hartree
44	RY(8)C1	299	0.000002798	2.154553412 Hartree
45	RY(9)C1	300	0.000000000	1.707538193 Hartree
46	RY(10)C1	301	0.000000011	2.330632835 Hartree
47	RY(1)C2	302	0.004679374	1.267227160 Hartree
48	RY(2)C2	303	0.002259615	0.720591886 Hartree
49	RY(3)C2	304	0.000631605	1.933328362 Hartree
50	RY(4)C2	305	0.000397305	0.739013545 Hartree
51	RY(5)C2	306	0.000124452	1.015372999 Hartree
52	RY(6)C2	307	0.000116211	2.353799884 Hartree
53	RY(7)C2	308	0.000038464	4.219202990 Hartree
54	RY(8)C2	309	0.000002798	2.154553412 Hartree
55	RY(9)C2	310	0.000000000	1.707538193 Hartree
56	RY(10)C2	311	0.000000011	2.330632836 Hartree
57	RY(1)C3	312	0.004679374	1.267227160 Hartree
58	RY(2)C3	313	0.002259615	0.720591886 Hartree
59	RY(3)C3	314	0.000631605	1.933328362 Hartree
60	RY(4)C3	315	0.000397305	0.739013545 Hartree
61	RY(5)C3	316	0.000124452	1.015372999 Hartree
62	RY(6)C3	317	0.000116211	2.353799884 Hartree
63	RY(7)C3	318	0.000038464	4.219202989 Hartree
64	RY(8)C3	319	0.000002798	2.154553412 Hartree
65	RY(9)C3	320	0.000000000	1.707538193 Hartree
66	RY(10)C3	321	0.000000011	2.330632836 Hartree
67	RY(1)C4	322	0.004679374	1.267227160 Hartree
68	RY(2)C4	323	0.002259615	0.720591886 Hartree
69	RY(3)C4	324	0.000631605	1.933328362 Hartree
70	RY(4)C4	325	0.000397305	0.739013545 Hartree
71	RY(5)C4	326	0.000124452	1.015372999 Hartree
72	RY(6)C4	327	0.000116211	2.353799884 Hartree
73	RY(7)C4	328	0.000038464	4.219202990 Hartree
74	RY(8)C4	329	0.000002798	2.154553412 Hartree
75	RY(9)C4	330	0.000000000	1.707538193 Hartree
76	RY(10)C4	331	0.000000011	2.330632836 Hartree
77	RY(1)C5	332	0.004679374	1.267227160 Hartree
78	RY(2)C5	333	0.002259615	0.720591886 Hartree
79	RY(3)C5	334	0.000631605	1.933328362 Hartree
80	RY(4)C5	335	0.000397305	0.739013545 Hartree
81	RY(5)C5	336	0.000124452	1.015372999 Hartree
82	RY(6)C5	337	0.000116211	2.353799884 Hartree
83	RY(7)C5	338	0.000038464	4.219202990 Hartree
84	RY(8)C5	339	0.000002798	2.154553412 Hartree
85	RY(9)C5	340	0.000000000	1.707538193 Hartree
86	RY(10)C5	341	0.000000011	2.330632836 Hartree
87	RY(1)C6	342	0.004679374	1.267227160 Hartree
88	RY(2)C6	343	0.002259615	0.720591886 Hartree
89	RY(3)C6	344	0.000631605	1.933328362 Hartree
90	RY(4)C6	345	0.000397305	0.739013545 Hartree
91	RY(5)C6	346	0.000124452	1.015372999 Hartree
92	RY(6)C6	347	0.000116211	2.353799884 Hartree
93	RY(7)C6	348	0.000038464	4.219202990 Hartree
94	RY(8)C6	349	0.000002798	2.154553412 Hartree
95	RY(9)C6	350	0.000000000	1.707538193 Hartree
96	RY(10)C6	351	0.000000011	2.330632836 Hartree
97	RY(1)H7	352	0.000844609	0.579340022 Hartree
98	RY(1)H8	353	0.000844609	0.579340022 Hartree
99	RY(1)H9	354	0.000844609	0.579340022 Hartree
100	RY(1)H10	355	0.000844609	0.579340022 Hartree
101	RY(1)H11	356	0.000844609	0.579340022 Hartree
102	RY(1)H12	357	0.000844609	0.579340022 Hartree

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