WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H5O(1-)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-306.884167475 Hartree
Dipole Moment	4.0056 Debye
Server	batch (294464)
CPU time	8.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.122986
2	C	-0.185656
3	C	-0.122986
4	C	-0.234311
5	C	0.414905
6	C	-0.234311
7	H	0.039379
8	O	-0.704803
9	H	0.039379
10	H	0.039652
11	H	0.032085
12	H	0.039652

Molecular Orbitals

Display Range		- / 115
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-18.86312 Hartree
2	A1	2	-10.02689 Hartree
3	A1	2	-10.00476 Hartree
4	B2	2	-10.00475 Hartree
5	A1	2	-9.98944 Hartree
6	B2	2	-9.97706 Hartree
7	A1	2	-9.97705 Hartree
8	A1	2	-0.75742 Hartree
9	A1	2	-0.63646 Hartree
10	B2	2	-0.54619 Hartree
11	A1	2	-0.51102 Hartree
12	B2	2	-0.40387 Hartree
13	A1	2	-0.38354 Hartree
14	A1	2	-0.31321 Hartree
15	A1	2	-0.25945 Hartree
16	B2	2	-0.25092 Hartree
17	B2	2	-0.22499 Hartree
18	A1	2	-0.19810 Hartree
19	B1	2	-0.17805 Hartree
20	A1	2	-0.15475 Hartree
21	B2	2	-0.15036 Hartree
22	B1	2	-0.11052 Hartree
23	A2	2	-0.05884 Hartree
24	B2	2	-0.00627 Hartree
25	B1	2	0.02050 Hartree
26	A2	0	0.19514 Hartree
27	B1	0	0.22618 Hartree
28	A1	0	0.25642 Hartree
29	B2	0	0.30195 Hartree
30	A1	0	0.32493 Hartree
31	A1	0	0.33700 Hartree
32	B2	0	0.35530 Hartree
33	B1	0	0.36854 Hartree
34	A1	0	0.45070 Hartree
35	A1	0	0.47427 Hartree
36	B2	0	0.48314 Hartree
37	B2	0	0.54122 Hartree
38	A1	0	0.55119 Hartree
39	B2	0	0.68471 Hartree
40	A1	0	0.69365 Hartree
41	B1	0	0.71088 Hartree
42	B2	0	0.73800 Hartree
43	A1	0	0.74690 Hartree
44	A1	0	0.77839 Hartree
45	A2	0	0.78105 Hartree
46	A1	0	0.78909 Hartree
47	B1	0	0.79483 Hartree
48	B2	0	0.80046 Hartree
49	A2	0	0.85011 Hartree
50	B1	0	0.85625 Hartree
51	B2	0	0.86351 Hartree
52	A1	0	0.87515 Hartree
53	B1	0	0.94478 Hartree
54	A1	0	0.98689 Hartree
55	B2	0	1.00804 Hartree
56	A1	0	1.01230 Hartree
57	A1	0	1.04311 Hartree
58	B2	0	1.04617 Hartree
59	A1	0	1.10848 Hartree
60	A1	0	1.10971 Hartree
61	B2	0	1.11439 Hartree
62	B2	0	1.17798 Hartree
63	A1	0	1.23032 Hartree
64	B2	0	1.24200 Hartree
65	B1	0	1.24362 Hartree
66	A1	0	1.28573 Hartree
67	A1	0	1.35093 Hartree
68	B2	0	1.35201 Hartree
69	B2	0	1.43608 Hartree
70	A2	0	1.45460 Hartree
71	A1	0	1.53540 Hartree
72	B1	0	1.60050 Hartree
73	B2	0	1.63365 Hartree
74	B1	0	1.65175 Hartree
75	A2	0	1.67982 Hartree
76	B1	0	1.68921 Hartree
77	A2	0	1.71463 Hartree
78	A1	0	1.84663 Hartree
79	B2	0	1.95624 Hartree
80	A1	0	1.99160 Hartree
81	A2	0	2.05262 Hartree
82	A1	0	2.05775 Hartree
83	A1	0	2.10065 Hartree
84	A1	0	2.12310 Hartree
85	B2	0	2.14295 Hartree
86	B2	0	2.17739 Hartree
87	B1	0	2.19648 Hartree
88	A1	0	2.20421 Hartree
89	A1	0	2.24178 Hartree
90	A2	0	2.33466 Hartree
91	B2	0	2.33623 Hartree
92	A1	0	2.34223 Hartree
93	B1	0	2.44730 Hartree
94	A2	0	2.48464 Hartree
95	B2	0	2.51782 Hartree
96	B1	0	2.51992 Hartree
97	A1	0	2.72797 Hartree
98	B2	0	2.75464 Hartree
99	B1	0	2.82893 Hartree
100	A2	0	2.83405 Hartree
101	A1	0	2.87020 Hartree
102	A1	0	2.92072 Hartree
103	A1	0	2.94176 Hartree
104	B2	0	2.94198 Hartree
105	B2	0	3.03768 Hartree
106	A1	0	3.21811 Hartree
107	B2	0	3.34862 Hartree
108	A1	0	3.55507 Hartree
109	A1	0	4.20035 Hartree
110	A1	0	4.27344 Hartree
111	B2	0	4.31209 Hartree
112	A1	0	4.42888 Hartree
113	B2	0	4.52367 Hartree
114	A1	0	4.64988 Hartree
115	A1	0	4.96037 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.25373
2	C	-0.36850
3	C	-0.25373
4	C	-0.36326
5	C	0.38772
6	C	-0.36326
7	H	0.19894
8	O	-0.76151
9	H	0.19894
10	H	0.19263
11	H	0.19313
12	H	0.19263

Natural Atomic Orbitals

Display Range		- / 115
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996475	-10.004722823 Hartree
2	C1 Val(2s)	0.958166466	0.099628610 Hartree
3	C1 Ryd(3s)	0.000452015	1.445409884 Hartree
4	C1 Ryd(4s)	0.000068536	4.179111503 Hartree
5	C1 Val(2p)	1.033296976	0.083636932 Hartree
6	C1 Ryd(3p)	0.000797692	0.799285867 Hartree
7	C1 Val(2p)	1.141189433	0.157511644 Hartree
8	C1 Ryd(3p)	0.004377237	1.207644707 Hartree
9	C1 Val(2p)	1.107535220	0.179746964 Hartree
10	C1 Ryd(3p)	0.004133142	0.965869075 Hartree
11	C1 Ryd(3d)	0.000352694	2.014865739 Hartree
12	C1 Ryd(3d)	0.000788566	2.103582892 Hartree
13	C1 Ryd(3d)	0.001023488	2.542374683 Hartree
14	C1 Ryd(3d)	0.000832294	2.397570587 Hartree
15	C1 Ryd(3d)	0.000723577	2.583520728 Hartree
16	C2 Cor(1s)	1.999996464	-9.989421233 Hartree
17	C2 Val(2s)	0.948612322	0.102857714 Hartree
18	C2 Ryd(3s)	0.000349666	1.582328046 Hartree
19	C2 Ryd(4s)	0.000043184	4.055403447 Hartree
20	C2 Val(2p)	1.182385283	0.081538568 Hartree
21	C2 Ryd(3p)	0.002799464	0.801793670 Hartree
22	C2 Val(2p)	1.057911183	0.189498467 Hartree
23	C2 Ryd(3p)	0.004408035	0.858079305 Hartree
24	C2 Val(2p)	1.164716107	0.152657431 Hartree
25	C2 Ryd(3p)	0.004120422	1.298118246 Hartree
26	C2 Ryd(3d)	0.000479896	2.135980195 Hartree
27	C2 Ryd(3d)	0.000234075	2.001481301 Hartree
28	C2 Ryd(3d)	0.000726712	2.581568472 Hartree
29	C2 Ryd(3d)	0.000616011	2.530233384 Hartree
30	C2 Ryd(3d)	0.001100624	2.428832595 Hartree
31	C3 Cor(1s)	1.999996475	-10.004722823 Hartree
32	C3 Val(2s)	0.958166466	0.099628610 Hartree
33	C3 Ryd(3s)	0.000452015	1.445409884 Hartree
34	C3 Ryd(4s)	0.000068536	4.179111503 Hartree
35	C3 Val(2p)	1.033296976	0.083636932 Hartree
36	C3 Ryd(3p)	0.000797692	0.799285867 Hartree
37	C3 Val(2p)	1.141189433	0.157511644 Hartree
38	C3 Ryd(3p)	0.004377237	1.207644707 Hartree
39	C3 Val(2p)	1.107535220	0.179746964 Hartree
40	C3 Ryd(3p)	0.004133142	0.965869075 Hartree
41	C3 Ryd(3d)	0.000352694	2.014865739 Hartree
42	C3 Ryd(3d)	0.000788566	2.103582892 Hartree
43	C3 Ryd(3d)	0.001023488	2.542374683 Hartree
44	C3 Ryd(3d)	0.000832294	2.397570587 Hartree
45	C3 Ryd(3d)	0.000723577	2.583520728 Hartree
46	C4 Cor(1s)	1.999996524	-9.977031537 Hartree
47	C4 Val(2s)	0.987580855	0.097661467 Hartree
48	C4 Ryd(3s)	0.001236807	1.245812551 Hartree
49	C4 Ryd(4s)	0.000083226	4.446741864 Hartree
50	C4 Val(2p)	1.123973680	0.092992211 Hartree
51	C4 Ryd(3p)	0.002022705	0.823574847 Hartree
52	C4 Val(2p)	1.151966995	0.165390189 Hartree
53	C4 Ryd(3p)	0.004193550	1.222683568 Hartree
54	C4 Val(2p)	1.084298128	0.198754186 Hartree
55	C4 Ryd(3p)	0.004666173	1.044895148 Hartree
56	C4 Ryd(3d)	0.000216394	2.020323293 Hartree
57	C4 Ryd(3d)	0.000464370	2.122489416 Hartree
58	C4 Ryd(3d)	0.000967497	2.565319884 Hartree
59	C4 Ryd(3d)	0.000853150	2.387652012 Hartree
60	C4 Ryd(3d)	0.000738919	2.617820148 Hartree
61	C5 Cor(1s)	1.999995561	-10.026856613 Hartree
62	C5 Val(2s)	0.825992568	0.159652673 Hartree
63	C5 Ryd(3s)	0.003194421	1.647029128 Hartree
64	C5 Ryd(4s)	0.000155293	3.897630593 Hartree
65	C5 Val(2p)	0.889206164	0.123339082 Hartree
66	C5 Ryd(3p)	0.001347934	0.850058331 Hartree
67	C5 Val(2p)	1.032480198	0.218126843 Hartree
68	C5 Ryd(3p)	0.006279848	1.113183176 Hartree
69	C5 Val(2p)	0.827824158	0.269425538 Hartree
70	C5 Ryd(3p)	0.018245039	1.102681985 Hartree
71	C5 Ryd(3d)	0.000348593	2.117827095 Hartree
72	C5 Ryd(3d)	0.002571448	2.293182169 Hartree
73	C5 Ryd(3d)	0.003065249	2.752382716 Hartree
74	C5 Ryd(3d)	0.000368604	2.487838492 Hartree
75	C5 Ryd(3d)	0.001204976	2.706513329 Hartree
76	C6 Cor(1s)	1.999996524	-9.977031537 Hartree
77	C6 Val(2s)	0.987580855	0.097661467 Hartree
78	C6 Ryd(3s)	0.001236807	1.245812551 Hartree
79	C6 Ryd(4s)	0.000083226	4.446741864 Hartree
80	C6 Val(2p)	1.123973680	0.092992211 Hartree
81	C6 Ryd(3p)	0.002022705	0.823574847 Hartree
82	C6 Val(2p)	1.151966995	0.165390189 Hartree
83	C6 Ryd(3p)	0.004193550	1.222683568 Hartree
84	C6 Val(2p)	1.084298128	0.198754186 Hartree
85	C6 Ryd(3p)	0.004666173	1.044895148 Hartree
86	C6 Ryd(3d)	0.000216394	2.020323293 Hartree
87	C6 Ryd(3d)	0.000464370	2.122489416 Hartree
88	C6 Ryd(3d)	0.000967497	2.565319884 Hartree
89	C6 Ryd(3d)	0.000853150	2.387652012 Hartree
90	C6 Ryd(3d)	0.000738919	2.617820148 Hartree
91	H7 Val(1s)	0.798585037	0.272862804 Hartree
92	H7 Ryd(2s)	0.002470903	0.777507784 Hartree
93	O8 Cor(1s)	1.999998087	-18.863062703 Hartree
94	O8 Val(2s)	1.706694150	-0.411440770 Hartree
95	O8 Ryd(3s)	0.000393479	2.397427681 Hartree
96	O8 Ryd(4s)	0.000046668	3.548142544 Hartree
97	O8 Val(2p)	1.593016707	0.009221197 Hartree
98	O8 Ryd(3p)	0.001091142	1.252599275 Hartree
99	O8 Val(2p)	1.896708499	0.002287564 Hartree
100	O8 Ryd(3p)	0.001822586	1.391650515 Hartree
101	O8 Val(2p)	1.552775907	-0.011304682 Hartree
102	O8 Ryd(3p)	0.000268978	1.556981630 Hartree
103	O8 Ryd(3d)	0.000008346	2.079071305 Hartree
104	O8 Ryd(3d)	0.002684792	2.265975111 Hartree
105	O8 Ryd(3d)	0.002392977	2.434225208 Hartree
106	O8 Ryd(3d)	0.000010831	2.117059180 Hartree
107	O8 Ryd(3d)	0.003592667	2.892166496 Hartree
108	H9 Val(1s)	0.798585037	0.272862804 Hartree
109	H9 Ryd(2s)	0.002470903	0.777507784 Hartree
110	H10 Val(1s)	0.805877590	0.246452624 Hartree
111	H10 Ryd(2s)	0.001496988	0.745116480 Hartree
112	H11 Val(1s)	0.805778447	0.251244849 Hartree
113	H11 Ryd(2s)	0.001089625	0.737829538 Hartree
114	H12 Val(1s)	0.805877590	0.246452624 Hartree
115	H12 Ryd(2s)	0.001496988	0.745116480 Hartree

Natural Hybrid Orbitals

Display Range		- / 115
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996475	-10.004722823 Hartree
2	CR(1)C2 s(100.00%)	1.999996464	-9.989421233 Hartree
3	CR(1)C3 s(100.00%)	1.999996475	-10.004722823 Hartree
4	CR(1)C4 s(100.00%)	1.999996524	-9.977031537 Hartree
5	CR(1)C5 s(100.00%)	1.999995561	-10.026856613 Hartree
6	CR(1)C6 s(100.00%)	1.999996524	-9.977031537 Hartree
7	CR(1)O8 s(100.00%)	1.999998087	-18.863062703 Hartree
8	LP(1)C2 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.183678208	0.078352130 Hartree
9	LP(1)O8 s(60.88%)p0.64(39.09%)d0.00(0.03%)	1.978379156	-0.308633012 Hartree
10	LP(2)O8 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.899169977	0.000847434 Hartree
11	BD(1)C1(C2) 1s(35.85%)p1.79(64.09%)d0.00(0.06%)	1.003480751	0.186826434 Hartree
12	BD(1)C2(C1) 2s(35.39%)p1.82(64.55%)d0.00(0.06%)	0.991724868	0.193758654 Hartree
13	BD(1)C1(C6) 1s(36.81%)p1.72(63.13%)d0.00(0.06%)	1.014323173	0.193963814 Hartree
14	BD(1)C6(C1) 6s(37.04%)p1.70(62.90%)d0.00(0.06%)	0.981987032	0.213021107 Hartree
15	BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.033706814	0.082155675 Hartree
16	BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.124806440	0.092075783 Hartree
17	BD(1)C1(H12) 1s(27.28%)p2.66(72.64%)d0.00(0.08%)	1.193555430	0.073731123 Hartree
18	BD(1)H12(C1) 12s(100.00%)	0.805874686	0.247472250 Hartree
19	BD(1)C2(C3) 2s(35.39%)p1.82(64.55%)d0.00(0.06%)	0.991724868	0.193758654 Hartree
20	BD(1)C3(C2) 3s(35.85%)p1.79(64.09%)d0.00(0.06%)	1.003480751	0.186826434 Hartree
21	BD(1)C2(H11) 2s(29.15%)p2.43(70.77%)d0.00(0.08%)	1.192672912	0.076753387 Hartree
22	BD(1)H11(C2) 11s(100.00%)	0.805777522	0.251821973 Hartree
23	BD(1)C3(C4) 3s(36.81%)p1.72(63.13%)d0.00(0.06%)	1.014323173	0.193963814 Hartree
24	BD(1)C4(C3) 4s(37.04%)p1.70(62.90%)d0.00(0.06%)	0.981987032	0.213021107 Hartree
25	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.033706814	0.082155675 Hartree
26	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.124806440	0.092075783 Hartree
27	BD(1)C3(H10) 3s(27.28%)p2.66(72.64%)d0.00(0.08%)	1.193555430	0.073731123 Hartree
28	BD(1)H10(C3) 10s(100.00%)	0.805874686	0.247472250 Hartree
29	BD(1)C4(C5) 4s(34.73%)p1.88(65.21%)d0.00(0.06%)	1.048441785	0.170746512 Hartree
30	BD(1)C5(C4) 5s(34.11%)p1.93(65.83%)d0.00(0.06%)	0.986719460	0.190065390 Hartree
31	BD(1)C4(H9) 4s(28.17%)p2.55(71.75%)d0.00(0.08%)	1.198292248	0.095685841 Hartree
32	BD(1)H9(C4) 9s(100.00%)	0.798578158	0.274473613 Hartree
33	BD(1)C5(C6) 5s(34.11%)p1.93(65.83%)d0.00(0.06%)	0.986719460	0.190065390 Hartree
34	BD(1)C6(C5) 6s(34.73%)p1.88(65.21%)d0.00(0.06%)	1.048441785	0.170746512 Hartree
35	BD(1)C5(O8) 5s(31.45%)p2.18(68.42%)d0.00(0.13%)	0.719976061	0.288054650 Hartree
36	BD(1)O8(C5) 8s(39.10%)p1.55(60.67%)d0.01(0.24%)	1.285204865	-0.108288476 Hartree
37	BD(2)C5(O8) 5s(0.00%)p1.00(99.74%)d0.00(0.26%)	0.888164114	0.124888545 Hartree
38	BD(2)O8(C5) 8s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.595574056	0.009168181 Hartree
39	BD(1)C6(H7) 6s(28.17%)p2.55(71.75%)d0.00(0.08%)	1.198292248	0.095685841 Hartree
40	BD(1)H7(C6) 7s(100.00%)	0.798578158	0.274473613 Hartree
41	RY(1)C1 s(0.23%)p99.99(92.32%)d32.02(7.45%)	0.004460705	1.448945916 Hartree
42	RY(2)C1 s(0.54%)p99.99(98.39%)d1.96(1.07%)	0.002327845	0.892202809 Hartree
43	RY(3)C1 s(0.00%)p1.00(10.10%)d8.90(89.90%)	0.001210191	2.002739508 Hartree
44	RY(4)C1 s(0.00%)p1.00(79.15%)d0.26(20.85%)	0.000314359	1.031603592 Hartree
45	RY(5)C1 s(78.57%)p0.02(1.24%)d0.26(20.19%)	0.000188503	1.473738501 Hartree
46	RY(6)C1 s(21.12%)p0.02(0.42%)d3.72(78.46%)	0.000099268	2.273139567 Hartree
47	RY(7)C1 s(92.90%)p0.01(0.62%)d0.07(6.47%)	0.000049914	4.248793671 Hartree
48	RY(8)C1 s(6.59%)p1.02(6.73%)d13.15(86.68%)	0.000010115	2.583844716 Hartree
49	RY(9)C1 s(0.10%)p4.08(0.42%)d99.99(99.48%)	0.000005704	2.383201835 Hartree
50	RY(10)C1 s(0.00%)p1.00(10.79%)d8.27(89.21%)	0.000004564	1.884872655 Hartree
51	RY(1)C2 s(0.03%)p99.99(92.50%)d99.99(7.47%)	0.004142432	1.435814278 Hartree
52	RY(2)C2 s(0.00%)p1.00(98.79%)d0.01(1.21%)	0.002108602	0.875347937 Hartree
53	RY(3)C2 s(0.00%)p1.00(94.92%)d0.05(5.08%)	0.001739174	0.843399431 Hartree
54	RY(4)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000479896	2.135980195 Hartree
55	RY(5)C2 s(0.00%)p1.00(1.27%)d77.58(98.73%)	0.000097512	2.548999580 Hartree
56	RY(6)C2 s(99.01%)p0.00(0.06%)d0.01(0.93%)	0.000087198	1.257417669 Hartree
57	RY(7)C2 s(97.80%)p0.00(0.05%)d0.02(2.14%)	0.000042569	4.310698835 Hartree
58	RY(8)C2 s(1.27%)p5.38(6.84%)d72.35(91.89%)	0.000002456	2.373674629 Hartree
59	RY(9)C2 s(0.00%)p1.00(5.09%)d18.66(94.91%)	0.000001440	1.963061978 Hartree
60	RY(10)C2 s(1.95%)p0.32(0.62%)d49.84(97.43%)	0.000000851	2.513353485 Hartree
61	RY(1)C3 s(0.23%)p99.99(92.32%)d32.02(7.45%)	0.004460705	1.448945916 Hartree
62	RY(2)C3 s(0.54%)p99.99(98.39%)d1.96(1.07%)	0.002327845	0.892202809 Hartree
63	RY(3)C3 s(0.00%)p1.00(10.10%)d8.90(89.90%)	0.001210191	2.002739508 Hartree
64	RY(4)C3 s(0.00%)p1.00(79.15%)d0.26(20.85%)	0.000314359	1.031603592 Hartree
65	RY(5)C3 s(78.57%)p0.02(1.24%)d0.26(20.19%)	0.000188503	1.473738502 Hartree
66	RY(6)C3 s(21.12%)p0.02(0.42%)d3.72(78.46%)	0.000099268	2.273139566 Hartree
67	RY(7)C3 s(92.90%)p0.01(0.62%)d0.07(6.47%)	0.000049914	4.248793671 Hartree
68	RY(8)C3 s(6.59%)p1.02(6.73%)d13.15(86.68%)	0.000010115	2.583844716 Hartree
69	RY(9)C3 s(0.10%)p4.08(0.42%)d99.99(99.48%)	0.000005704	2.383201835 Hartree
70	RY(10)C3 s(0.00%)p1.00(10.79%)d8.27(89.21%)	0.000004564	1.884872655 Hartree
71	RY(1)C4 s(4.74%)p19.02(90.12%)d1.09(5.14%)	0.004373309	1.451204265 Hartree
72	RY(2)C4 s(5.73%)p16.27(93.25%)d0.18(1.02%)	0.002762300	0.957437967 Hartree
73	RY(3)C4 s(0.00%)p1.00(93.83%)d0.07(6.17%)	0.001466323	0.899572466 Hartree
74	RY(4)C4 s(66.92%)p0.10(6.75%)d0.39(26.33%)	0.000625001	1.601937786 Hartree
75	RY(5)C4 s(0.00%)p1.00(5.40%)d17.53(94.60%)	0.000375467	2.071986288 Hartree
76	RY(6)C4 s(36.59%)p0.04(1.28%)d1.70(62.12%)	0.000072515	2.937801333 Hartree
77	RY(7)C4 s(0.00%)p1.00(0.81%)d99.99(99.19%)	0.000028920	1.995745229 Hartree
78	RY(8)C4 s(76.09%)p0.01(0.75%)d0.30(23.16%)	0.000022564	3.781469691 Hartree
79	RY(9)C4 s(6.57%)p1.14(7.46%)d13.08(85.96%)	0.000008184	2.217906426 Hartree
80	RY(10)C4 s(3.41%)p0.16(0.53%)d28.18(96.06%)	0.000000363	2.565520089 Hartree
81	RY(1)C5 s(8.78%)p10.30(90.39%)d0.10(0.84%)	0.014938641	1.071466280 Hartree
82	RY(2)C5 s(0.00%)p1.00(79.33%)d0.26(20.67%)	0.007598975	1.423683718 Hartree
83	RY(3)C5 s(0.00%)p1.00(11.94%)d7.38(88.06%)	0.004890446	2.114190183 Hartree
84	RY(4)C5 s(0.00%)p1.00(20.75%)d3.82(79.25%)	0.001605931	2.434131882 Hartree
85	RY(5)C5 s(71.92%)p0.06(4.55%)d0.33(23.53%)	0.001136490	1.877840027 Hartree
86	RY(6)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000348593	2.117827095 Hartree
87	RY(7)C5 s(85.30%)p0.00(0.01%)d0.17(14.69%)	0.000093275	3.389153258 Hartree
88	RY(8)C5 s(0.00%)p1.00(88.32%)d0.13(11.68%)	0.000070987	1.027500854 Hartree
89	RY(9)C5 s(23.11%)p0.21(4.75%)d3.12(72.14%)	0.000021683	2.907725425 Hartree
90	RY(10)C5 s(11.21%)p0.01(0.15%)d7.91(88.64%)	0.000000381	2.582278452 Hartree
91	RY(1)C6 s(4.74%)p19.02(90.12%)d1.09(5.14%)	0.004373309	1.451204265 Hartree
92	RY(2)C6 s(5.73%)p16.27(93.25%)d0.18(1.02%)	0.002762300	0.957437967 Hartree
93	RY(3)C6 s(0.00%)p1.00(93.83%)d0.07(6.17%)	0.001466323	0.899572466 Hartree
94	RY(4)C6 s(66.92%)p0.10(6.75%)d0.39(26.33%)	0.000625001	1.601937786 Hartree
95	RY(5)C6 s(0.00%)p1.00(5.40%)d17.53(94.60%)	0.000375467	2.071986288 Hartree
96	RY(6)C6 s(36.59%)p0.04(1.28%)d1.70(62.12%)	0.000072515	2.937801332 Hartree
97	RY(7)C6 s(0.00%)p1.00(0.81%)d99.99(99.19%)	0.000028920	1.995745229 Hartree
98	RY(8)C6 s(76.09%)p0.01(0.75%)d0.30(23.16%)	0.000022564	3.781469692 Hartree
99	RY(9)C6 s(6.57%)p1.14(7.46%)d13.08(85.96%)	0.000008184	2.217906426 Hartree
100	RY(10)C6 s(3.41%)p0.16(0.53%)d28.18(96.06%)	0.000000363	2.565520089 Hartree
101	RY(1)H7 s(100.00%)	0.002477783	0.775896975 Hartree
102	RY(1)O8 s(0.00%)p1.00(98.26%)d0.02(1.74%)	0.001738619	1.345518030 Hartree
103	RY(2)O8 s(0.00%)p1.00(96.62%)d0.03(3.38%)	0.001216797	1.251253663 Hartree
104	RY(3)O8 s(60.91%)p0.51(30.88%)d0.13(8.21%)	0.000125244	2.885831050 Hartree
105	RY(4)O8 s(56.72%)p0.71(40.54%)d0.05(2.74%)	0.000066403	2.116070714 Hartree
106	RY(5)O8 s(0.00%)p1.00(1.86%)d52.63(98.14%)	0.000015466	2.481797823 Hartree
107	RY(6)O8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000008346	2.079071305 Hartree
108	RY(7)O8 s(38.09%)p0.31(11.73%)d1.32(50.18%)	0.000005312	2.231390247 Hartree
109	RY(8)O8 s(0.00%)p1.00(3.56%)d27.13(96.44%)	0.000001788	2.267373739 Hartree
110	RY(9)O8 s(21.16%)p0.32(6.72%)d3.41(72.11%)	0.000001418	2.093692628 Hartree
111	RY(10)O8 s(23.14%)p0.45(10.37%)d2.87(66.49%)	0.000000282	3.178968928 Hartree
112	RY(1)H9 s(100.00%)	0.002477783	0.775896975 Hartree
113	RY(1)H10 s(100.00%)	0.001499892	0.744096854 Hartree
114	RY(1)H11 s(100.00%)	0.001090551	0.737252414 Hartree
115	RY(1)H12 s(100.00%)	0.001499892	0.744096854 Hartree

Natural Bond Orbitals

Display Range		- / 115
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1493	1.999996475	-10.004722823 Hartree
2	CR(1)C2	1494	1.999996464	-9.989421233 Hartree
3	CR(1)C3	1495	1.999996475	-10.004722823 Hartree
4	CR(1)C4	1496	1.999996524	-9.977031537 Hartree
5	CR(1)C5	1497	1.999995561	-10.026856613 Hartree
6	CR(1)C6	1498	1.999996524	-9.977031537 Hartree
7	CR(1)O8	1499	1.999998087	-18.863062703 Hartree
8	LP(1)C2	1500	1.183678208	0.078352130 Hartree
9	LP(1)O8	1501	1.978379156	-0.308633012 Hartree
10	LP(2)O8	1502	1.899169977	0.000847434 Hartree
11	BD(1)C1-C2	1503, 1504	1.979575629	-0.382986380 Hartree
12	BD(1)C1-C6	1505, 1506	1.981547361	-0.389730533 Hartree
13	BD(2)C1-C6	1507, 1508	1.802493393	-0.055207780 Hartree
14	BD(1)C1-H12	1509, 1510	1.984086371	-0.304656577 Hartree
15	BD(1)C2-C3	1511, 1512	1.979575629	-0.382986380 Hartree
16	BD(1)C2-H11	1513, 1514	1.985794525	-0.304854044 Hartree
17	BD(1)C3-C4	1515, 1516	1.981547361	-0.389730533 Hartree
18	BD(2)C3-C4	1517, 1518	1.802493393	-0.055207780 Hartree
19	BD(1)C3-H10	1519, 1520	1.984086371	-0.304656577 Hartree
20	BD(1)C4-C5	1521, 1522	1.981079835	-0.354964170 Hartree
21	BD(1)C4-H9	1523, 1524	1.983262146	-0.282445416 Hartree
22	BD(1)C5-C6	1525, 1526	1.981079835	-0.354964170 Hartree
23	BD(1)C5-O8	1527, 1528	1.995201011	-0.597472123 Hartree
24	BD(2)C5-O8	1529, 1530	1.986082992	-0.103321032 Hartree
25	BD(1)C6-H7	1531, 1532	1.983262146	-0.282445416 Hartree
26	BD*(1)C1-C2		0.015629990	0.763571468 Hartree
27	BD*(1)C1-C6		0.014762844	0.796715455 Hartree
28	BD*(2)C1-C6		0.356019861	0.229439238 Hartree
29	BD*(1)C1-H12		0.015343745	0.625859951 Hartree
30	BD*(1)C2-C3		0.015629990	0.763571468 Hartree
31	BD*(1)C2-H11		0.012655908	0.633429404 Hartree
32	BD*(1)C3-C4		0.014762844	0.796715455 Hartree
33	BD*(2)C3-C4		0.356019861	0.229439238 Hartree
34	BD*(1)C3-H10		0.015343745	0.625859951 Hartree
35	BD*(1)C4-C5		0.054081409	0.715776072 Hartree
36	BD*(1)C4-H9		0.013608259	0.652604870 Hartree
37	BD*(1)C5-C6		0.054081409	0.715776072 Hartree
38	BD*(1)C5-O8		0.009979915	0.777238297 Hartree
39	BD*(2)C5-O8		0.497655178	0.237377759 Hartree
40	BD*(1)C6-H7		0.013608259	0.652604870 Hartree
41	RY(1)C1	1533	0.004460705	1.448945916 Hartree
42	RY(2)C1	1534	0.002327845	0.892202809 Hartree
43	RY(3)C1	1535	0.001210191	2.002739508 Hartree
44	RY(4)C1	1536	0.000314359	1.031603592 Hartree
45	RY(5)C1	1537	0.000188503	1.473738501 Hartree
46	RY(6)C1	1538	0.000099268	2.273139567 Hartree
47	RY(7)C1	1539	0.000049914	4.248793671 Hartree
48	RY(8)C1	1540	0.000010115	2.583844716 Hartree
49	RY(9)C1	1541	0.000005704	2.383201835 Hartree
50	RY(10)C1	1542	0.000004564	1.884872655 Hartree
51	RY(1)C2	1543	0.004142432	1.435814278 Hartree
52	RY(2)C2	1544	0.002108602	0.875347937 Hartree
53	RY(3)C2	1545	0.001739174	0.843399431 Hartree
54	RY(4)C2	1546	0.000479896	2.135980195 Hartree
55	RY(5)C2	1547	0.000097512	2.548999580 Hartree
56	RY(6)C2	1548	0.000087198	1.257417669 Hartree
57	RY(7)C2	1549	0.000042569	4.310698835 Hartree
58	RY(8)C2	1550	0.000002456	2.373674629 Hartree
59	RY(9)C2	1551	0.000001440	1.963061978 Hartree
60	RY(10)C2	1552	0.000000851	2.513353485 Hartree
61	RY(1)C3	1553	0.004460705	1.448945916 Hartree
62	RY(2)C3	1554	0.002327845	0.892202809 Hartree
63	RY(3)C3	1555	0.001210191	2.002739508 Hartree
64	RY(4)C3	1556	0.000314359	1.031603592 Hartree
65	RY(5)C3	1557	0.000188503	1.473738502 Hartree
66	RY(6)C3	1558	0.000099268	2.273139566 Hartree
67	RY(7)C3	1559	0.000049914	4.248793671 Hartree
68	RY(8)C3	1560	0.000010115	2.583844716 Hartree
69	RY(9)C3	1561	0.000005704	2.383201835 Hartree
70	RY(10)C3	1562	0.000004564	1.884872655 Hartree
71	RY(1)C4	1563	0.004373309	1.451204265 Hartree
72	RY(2)C4	1564	0.002762300	0.957437967 Hartree
73	RY(3)C4	1565	0.001466323	0.899572466 Hartree
74	RY(4)C4	1566	0.000625001	1.601937786 Hartree
75	RY(5)C4	1567	0.000375467	2.071986288 Hartree
76	RY(6)C4	1568	0.000072515	2.937801333 Hartree
77	RY(7)C4	1569	0.000028920	1.995745229 Hartree
78	RY(8)C4	1570	0.000022564	3.781469691 Hartree
79	RY(9)C4	1571	0.000008184	2.217906426 Hartree
80	RY(10)C4	1572	0.000000363	2.565520089 Hartree
81	RY(1)C5	1573	0.014938641	1.071466280 Hartree
82	RY(2)C5	1574	0.007598975	1.423683718 Hartree
83	RY(3)C5	1575	0.004890446	2.114190183 Hartree
84	RY(4)C5	1576	0.001605931	2.434131882 Hartree
85	RY(5)C5	1577	0.001136490	1.877840027 Hartree
86	RY(6)C5	1578	0.000348593	2.117827095 Hartree
87	RY(7)C5	1579	0.000093275	3.389153258 Hartree
88	RY(8)C5	1580	0.000070987	1.027500854 Hartree
89	RY(9)C5	1581	0.000021683	2.907725425 Hartree
90	RY(10)C5	1582	0.000000381	2.582278452 Hartree
91	RY(1)C6	1583	0.004373309	1.451204265 Hartree
92	RY(2)C6	1584	0.002762300	0.957437967 Hartree
93	RY(3)C6	1585	0.001466323	0.899572466 Hartree
94	RY(4)C6	1586	0.000625001	1.601937786 Hartree
95	RY(5)C6	1587	0.000375467	2.071986288 Hartree
96	RY(6)C6	1588	0.000072515	2.937801332 Hartree
97	RY(7)C6	1589	0.000028920	1.995745229 Hartree
98	RY(8)C6	1590	0.000022564	3.781469692 Hartree
99	RY(9)C6	1591	0.000008184	2.217906426 Hartree
100	RY(10)C6	1592	0.000000363	2.565520089 Hartree
101	RY(1)H7	1593	0.002477783	0.775896975 Hartree
102	RY(1)O8	1594	0.001738619	1.345518030 Hartree
103	RY(2)O8	1595	0.001216797	1.251253663 Hartree
104	RY(3)O8	1596	0.000125244	2.885831050 Hartree
105	RY(4)O8	1597	0.000066403	2.116070714 Hartree
106	RY(5)O8	1598	0.000015466	2.481797823 Hartree
107	RY(6)O8	1599	0.000008346	2.079071305 Hartree
108	RY(7)O8	1600	0.000005312	2.231390247 Hartree
109	RY(8)O8	1601	0.000001788	2.267373739 Hartree
110	RY(9)O8	1602	0.000001418	2.093692628 Hartree
111	RY(10)O8	1603	0.000000282	3.178968928 Hartree
112	RY(1)H9	1604	0.002477783	0.775896975 Hartree
113	RY(1)H10	1605	0.001499892	0.744096854 Hartree
114	RY(1)H11	1606	0.001090551	0.737252414 Hartree
115	RY(1)H12	1607	0.001499892	0.744096854 Hartree

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