WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H5O(1-)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-306.843953801 Hartree
Dipole Moment	5.7328 Debye
Server	short (2750749)
CPU time	18 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 115
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-18.84346 Hartree
2	A1	2	-10.03103 Hartree
3	A1	2	-10.02280 Hartree
4	B2	2	-10.02279 Hartree
5	A1	2	-10.01133 Hartree
6	B2	2	-9.99977 Hartree
7	A1	2	-9.99976 Hartree
8	A1	2	-0.66783 Hartree
9	A1	2	-0.62465 Hartree
10	B2	2	-0.55519 Hartree
11	A1	2	-0.52174 Hartree
12	B2	2	-0.41714 Hartree
13	A1	2	-0.39637 Hartree
14	A1	2	-0.32216 Hartree
15	A1	2	-0.27647 Hartree
16	B2	2	-0.25091 Hartree
17	B2	2	-0.24106 Hartree
18	A1	2	-0.20003 Hartree
19	B1	2	-0.17546 Hartree
20	B2	2	-0.16690 Hartree
21	A1	2	-0.10758 Hartree
22	B1	2	-0.08064 Hartree
23	A2	2	-0.06804 Hartree
24	B2	2	0.02033 Hartree
25	B1	2	0.02795 Hartree
26	A2	0	0.17410 Hartree
27	B1	0	0.20137 Hartree
28	A1	0	0.24745 Hartree
29	B2	0	0.29378 Hartree
30	A1	0	0.31139 Hartree
31	A1	0	0.32497 Hartree
32	B2	0	0.34337 Hartree
33	B1	0	0.34369 Hartree
34	A1	0	0.39834 Hartree
35	A1	0	0.45743 Hartree
36	B2	0	0.46296 Hartree
37	A1	0	0.50684 Hartree
38	B2	0	0.52044 Hartree
39	B2	0	0.66641 Hartree
40	A1	0	0.67829 Hartree
41	B1	0	0.70232 Hartree
42	A1	0	0.72820 Hartree
43	B2	0	0.73060 Hartree
44	A1	0	0.75843 Hartree
45	A1	0	0.77175 Hartree
46	A2	0	0.77251 Hartree
47	B2	0	0.78576 Hartree
48	B1	0	0.78608 Hartree
49	A1	0	0.80667 Hartree
50	B2	0	0.83586 Hartree
51	A2	0	0.83726 Hartree
52	B1	0	0.85002 Hartree
53	B1	0	0.94149 Hartree
54	A1	0	0.98313 Hartree
55	B2	0	1.00080 Hartree
56	A1	0	1.01161 Hartree
57	B2	0	1.04088 Hartree
58	A1	0	1.05305 Hartree
59	A1	0	1.09112 Hartree
60	B2	0	1.09165 Hartree
61	A1	0	1.09658 Hartree
62	B2	0	1.16326 Hartree
63	A1	0	1.24250 Hartree
64	B1	0	1.24293 Hartree
65	B2	0	1.25013 Hartree
66	A1	0	1.29144 Hartree
67	B2	0	1.33554 Hartree
68	A1	0	1.33764 Hartree
69	B2	0	1.39026 Hartree
70	A2	0	1.44458 Hartree
71	A1	0	1.52079 Hartree
72	B1	0	1.59057 Hartree
73	B2	0	1.60057 Hartree
74	B1	0	1.65046 Hartree
75	A2	0	1.65832 Hartree
76	B1	0	1.67401 Hartree
77	A2	0	1.69272 Hartree
78	A1	0	1.79568 Hartree
79	A1	0	1.94653 Hartree
80	B2	0	1.95611 Hartree
81	A1	0	2.01001 Hartree
82	A1	0	2.06201 Hartree
83	A2	0	2.11218 Hartree
84	A1	0	2.11792 Hartree
85	B2	0	2.13895 Hartree
86	A1	0	2.14948 Hartree
87	B2	0	2.15951 Hartree
88	B1	0	2.18362 Hartree
89	A1	0	2.20867 Hartree
90	B2	0	2.26530 Hartree
91	A1	0	2.31040 Hartree
92	A2	0	2.31283 Hartree
93	B1	0	2.39640 Hartree
94	B2	0	2.46101 Hartree
95	B1	0	2.46350 Hartree
96	A2	0	2.47705 Hartree
97	A1	0	2.62595 Hartree
98	B1	0	2.63073 Hartree
99	B2	0	2.73258 Hartree
100	A1	0	2.78579 Hartree
101	A2	0	2.79191 Hartree
102	A1	0	2.86560 Hartree
103	B2	0	2.87582 Hartree
104	A1	0	2.88303 Hartree
105	B2	0	2.95043 Hartree
106	A1	0	3.16290 Hartree
107	B2	0	3.22576 Hartree
108	A1	0	3.52030 Hartree
109	A1	0	4.07745 Hartree
110	A1	0	4.23637 Hartree
111	B2	0	4.28896 Hartree
112	A1	0	4.32838 Hartree
113	B2	0	4.50503 Hartree
114	A1	0	4.56490 Hartree
115	A1	0	4.88108 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.25523
2	C	-0.31978
3	C	0.28754
4	C	-0.31978
5	C	-0.25523
6	C	-0.34478
7	H	0.19524
8	H	0.19781
9	H	0.21429
10	O	-0.81217
11	H	0.21429
12	H	0.19781

Natural Atomic Orbitals

Display Range		- / 115
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999143650	-9.881536008 Hartree
2	C1 Val(2S)	0.970171124	-0.008884353 Hartree
3	C1 Ryd(3S)	0.000427211	1.266384693 Hartree
4	C1 Ryd(4S)	0.000047775	4.282373312 Hartree
5	C1 Val(2p)	1.035970267	0.067041529 Hartree
6	C1 Ryd(3p)	0.000923470	0.787504157 Hartree
7	C1 Val(2p)	1.139370195	0.123295231 Hartree
8	C1 Ryd(3p)	0.004329704	1.171106627 Hartree
9	C1 Val(2p)	1.097690845	0.129022575 Hartree
10	C1 Ryd(3p)	0.004236385	0.951745848 Hartree
11	C1 Ryd(3d)	0.000317378	1.998302878 Hartree
12	C1 Ryd(3d)	0.000646526	2.068558084 Hartree
13	C1 Ryd(3d)	0.000883494	2.516716326 Hartree
14	C1 Ryd(3d)	0.000566877	2.410150505 Hartree
15	C1 Ryd(3d)	0.000508685	2.547674694 Hartree
16	C2 Cor(1S)	1.998995804	-9.857335479 Hartree
17	C2 Val(2S)	0.981113220	0.004110417 Hartree
18	C2 Ryd(3S)	0.000783931	1.196699937 Hartree
19	C2 Ryd(4S)	0.000058938	4.398881051 Hartree
20	C2 Val(2p)	1.078111664	0.081003495 Hartree
21	C2 Ryd(3p)	0.001488985	0.810053672 Hartree
22	C2 Val(2p)	1.171182028	0.130012553 Hartree
23	C2 Ryd(3p)	0.004317967	1.176460451 Hartree
24	C2 Val(2p)	1.075695365	0.148628362 Hartree
25	C2 Ryd(3p)	0.005325414	1.017677163 Hartree
26	C2 Ryd(3d)	0.000283756	2.024639957 Hartree
27	C2 Ryd(3d)	0.000432780	2.085418230 Hartree
28	C2 Ryd(3d)	0.000809296	2.547441545 Hartree
29	C2 Ryd(3d)	0.000625319	2.450437550 Hartree
30	C2 Ryd(3d)	0.000557920	2.584009637 Hartree
31	C3 Cor(1S)	1.998713514	-9.906203487 Hartree
32	C3 Val(2S)	0.889905194	0.041492527 Hartree
33	C3 Ryd(3S)	0.000573805	1.585533630 Hartree
34	C3 Ryd(4S)	0.000063491	4.028850038 Hartree
35	C3 Val(2p)	0.912734685	0.113817506 Hartree
36	C3 Ryd(3p)	0.002963187	0.862063512 Hartree
37	C3 Val(2p)	1.031946271	0.184976620 Hartree
38	C3 Ryd(3p)	0.008163972	1.096150084 Hartree
39	C3 Val(2p)	0.850527490	0.173890935 Hartree
40	C3 Ryd(3p)	0.011264030	1.122179492 Hartree
41	C3 Ryd(3d)	0.000387653	2.126542544 Hartree
42	C3 Ryd(3d)	0.001892053	2.114477307 Hartree
43	C3 Ryd(3d)	0.001925162	2.636430243 Hartree
44	C3 Ryd(3d)	0.000354068	2.553690681 Hartree
45	C3 Ryd(3d)	0.001050075	2.568188312 Hartree
46	C4 Cor(1S)	1.998995804	-9.857335479 Hartree
47	C4 Val(2S)	0.981113220	0.004110417 Hartree
48	C4 Ryd(3S)	0.000783931	1.196699937 Hartree
49	C4 Ryd(4S)	0.000058938	4.398881051 Hartree
50	C4 Val(2p)	1.078111664	0.081003495 Hartree
51	C4 Ryd(3p)	0.001488985	0.810053672 Hartree
52	C4 Val(2p)	1.171182028	0.130012553 Hartree
53	C4 Ryd(3p)	0.004317967	1.176460451 Hartree
54	C4 Val(2p)	1.075695365	0.148628362 Hartree
55	C4 Ryd(3p)	0.005325414	1.017677163 Hartree
56	C4 Ryd(3d)	0.000283756	2.024639957 Hartree
57	C4 Ryd(3d)	0.000432780	2.085418230 Hartree
58	C4 Ryd(3d)	0.000809296	2.547441545 Hartree
59	C4 Ryd(3d)	0.000625319	2.450437550 Hartree
60	C4 Ryd(3d)	0.000557920	2.584009637 Hartree
61	C5 Cor(1S)	1.999143650	-9.881536008 Hartree
62	C5 Val(2S)	0.970171124	-0.008884353 Hartree
63	C5 Ryd(3S)	0.000427211	1.266384694 Hartree
64	C5 Ryd(4S)	0.000047775	4.282373312 Hartree
65	C5 Val(2p)	1.035970267	0.067041529 Hartree
66	C5 Ryd(3p)	0.000923470	0.787504157 Hartree
67	C5 Val(2p)	1.139370195	0.123295231 Hartree
68	C5 Ryd(3p)	0.004329704	1.171106627 Hartree
69	C5 Val(2p)	1.097690845	0.129022575 Hartree
70	C5 Ryd(3p)	0.004236385	0.951745848 Hartree
71	C5 Ryd(3d)	0.000317378	1.998302878 Hartree
72	C5 Ryd(3d)	0.000646526	2.068558084 Hartree
73	C5 Ryd(3d)	0.000883494	2.516716326 Hartree
74	C5 Ryd(3d)	0.000566877	2.410150505 Hartree
75	C5 Ryd(3d)	0.000508685	2.547674694 Hartree
76	C6 Cor(1S)	1.999141382	-9.871021766 Hartree
77	C6 Val(2S)	0.958091076	-0.003073812 Hartree
78	C6 Ryd(3S)	0.000430747	1.355418866 Hartree
79	C6 Ryd(4S)	0.000028398	4.191567391 Hartree
80	C6 Val(2p)	1.147795182	0.065876579 Hartree
81	C6 Ryd(3p)	0.002229912	0.790323970 Hartree
82	C6 Val(2p)	1.061165817	0.131913778 Hartree
83	C6 Ryd(3p)	0.004313439	0.852871098 Hartree
84	C6 Val(2p)	1.164757648	0.122588060 Hartree
85	C6 Ryd(3p)	0.004250908	1.276293965 Hartree
86	C6 Ryd(3d)	0.000495426	2.106627045 Hartree
87	C6 Ryd(3d)	0.000190009	1.969701894 Hartree
88	C6 Ryd(3d)	0.000555034	2.541349603 Hartree
89	C6 Ryd(3d)	0.000405785	2.536811170 Hartree
90	C6 Ryd(3d)	0.000932660	2.408369563 Hartree
91	H7 Val(1S)	0.803639383	0.227889523 Hartree
92	H7 Ryd(2S)	0.001116065	0.717898736 Hartree
93	H8 Val(1S)	0.800899933	0.227659073 Hartree
94	H8 Ryd(2S)	0.001289356	0.713327204 Hartree
95	H9 Val(1S)	0.783446079	0.257405043 Hartree
96	H9 Ryd(2S)	0.002263702	0.746223732 Hartree
97	O10 Cor(1S)	1.999927101	-18.655451955 Hartree
98	O10 Val(2S)	1.824966395	-0.623505424 Hartree
99	O10 Ryd(3S)	0.000646004	1.884847519 Hartree
100	O10 Ryd(4S)	0.000023786	3.719809759 Hartree
101	O10 Val(2p)	1.693565760	0.038639919 Hartree
102	O10 Ryd(3p)	0.000519699	1.249518269 Hartree
103	O10 Val(2p)	1.945073700	0.030347106 Hartree
104	O10 Ryd(3p)	0.000731508	1.333026049 Hartree
105	O10 Val(2p)	1.344160608	0.047380337 Hartree
106	O10 Ryd(3p)	0.000069461	1.360364145 Hartree
107	O10 Ryd(3d)	0.000003304	2.122166662 Hartree
108	O10 Ryd(3d)	0.000873479	2.229646948 Hartree
109	O10 Ryd(3d)	0.000594876	2.427928591 Hartree
110	O10 Ryd(3d)	0.000007982	2.156584110 Hartree
111	O10 Ryd(3d)	0.001002731	2.808389820 Hartree
112	H11 Val(1S)	0.783446079	0.257405043 Hartree
113	H11 Ryd(2S)	0.002263702	0.746223732 Hartree
114	H12 Val(1S)	0.800899933	0.227659073 Hartree
115	H12 Ryd(2S)	0.001289356	0.713327204 Hartree

Natural Hybrid Orbitals

Display Range		- / 115
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(35.67%)p1.80(64.30%)d0.00(0.04%)	1.013200819	0.111966974 Hartree
2	BD(1)C2(C1) 2s(34.45%)p1.90(65.51%)d0.00(0.04%)	0.984247942	0.130684334 Hartree
3	BD(1)C1(C6) 1s(35.25%)p1.84(64.71%)d0.00(0.04%)	0.999752281	0.112290004 Hartree
4	BD(1)C6(C1) 6s(35.38%)p1.83(64.58%)d0.00(0.04%)	0.996893447	0.114260228 Hartree
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.036320764	0.066339015 Hartree
6	BD(2)C6(C1) 6s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.148666783	0.064122064 Hartree
7	BD(1)C1(H12) 1s(29.03%)p2.44(70.91%)d0.00(0.06%)	1.197858189	0.035917849 Hartree
8	BD(1)H12(C1) 12s(100.00%)	0.800898006	0.228489687 Hartree
9	BD(1)C2(C3) 2s(35.62%)p1.81(64.34%)d0.00(0.04%)	1.035155504	0.115954387 Hartree
10	BD(1)C3(C2) 3s(36.68%)p1.72(63.26%)d0.00(0.06%)	0.978168075	0.146420505 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.078893188	0.079520214 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.913140759	0.112813278 Hartree
13	BD(1)C2(H11) 2s(29.88%)p2.34(70.06%)d0.00(0.05%)	1.212723247	0.053649329 Hartree
14	BD(1)H11(C2) 11s(100.00%)	0.783440286	0.258883123 Hartree
15	BD(1)C3(C4) 3s(36.68%)p1.72(63.26%)d0.00(0.06%)	0.978168075	0.146420505 Hartree
16	BD(1)C4(C3) 4s(35.62%)p1.81(64.34%)d0.00(0.04%)	1.035155504	0.115954387 Hartree
17	BD(1)C3(O10) 3s(26.39%)p2.79(73.52%)d0.00(0.09%)	0.820074613	0.121140231 Hartree
18	BD(1)O10(C3) 10s(20.30%)p3.92(79.62%)d0.00(0.08%)	1.184301926	-0.047715547 Hartree
19	BD(1)C4(C5) 4s(34.45%)p1.90(65.51%)d0.00(0.04%)	0.984247942	0.130684334 Hartree
20	BD(1)C5(C4) 5s(35.67%)p1.80(64.30%)d0.00(0.04%)	1.013200819	0.111966974 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.078861607	0.079968252 Hartree
22	BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.036450791	0.065384088 Hartree
23	BD(1)C4(H9) 4s(29.88%)p2.34(70.06%)d0.00(0.05%)	1.212723247	0.053649329 Hartree
24	BD(1)H9(C4) 9s(100.00%)	0.783440286	0.258883123 Hartree
25	BD(1)C5(C6) 5s(35.25%)p1.84(64.71%)d0.00(0.04%)	0.999752281	0.112290004 Hartree
26	BD(1)C6(C5) 6s(35.38%)p1.83(64.58%)d0.00(0.04%)	0.996893447	0.114260228 Hartree
27	BD(1)C5(H8) 5s(29.03%)p2.44(70.91%)d0.00(0.06%)	1.197858189	0.035917849 Hartree
28	BD(1)H8(C5) 8s(100.00%)	0.800898006	0.228489687 Hartree
29	BD(1)C6(H7) 6s(29.20%)p2.42(70.74%)d0.00(0.06%)	1.194053113	0.041150533 Hartree
30	BD(1)H7(C6) 7s(100.00%)	0.803638489	0.228455783 Hartree
31	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999146650	-9.881831520 Hartree
32	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998997884	-9.857860116 Hartree
33	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998719328	-9.906464066 Hartree
34	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998997884	-9.857860116 Hartree
35	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999146650	-9.881831520 Hartree
36	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999144038	-9.871381564 Hartree
37	CR(1)O10 s(100.00%)p0.00(0.00%)	1.999926724	-18.655989344 Hartree
38	LP(1)O10 s(79.73%)p0.25(20.27%)d0.00(0.00%)	1.986472781	-0.523426300 Hartree
39	LP(2)O10 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.945636320	0.030085992 Hartree
40	LP(3)O10 s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.694416648	0.038417832 Hartree
41	RY*(1)C1 s(0.53%)p99.99(92.04%)d13.96(7.43%)	0.004332134	1.420384275 Hartree
42	RY*(2)C1 s(0.00%)p1.00(98.34%)d0.02(1.65%)	0.002657409	0.872032199 Hartree
43	RY*(3)C1 s(0.00%)p1.00(23.20%)d3.31(76.80%)	0.001217880	1.794864174 Hartree
44	RY*(4)C1 s(0.00%)p1.00(67.24%)d0.49(32.76%)	0.000313933	1.183365696 Hartree
45	RY*(5)C1 s(96.14%)p0.00(0.17%)d0.04(3.69%)	0.000254210	1.210545933 Hartree
46	RY*(6)C1 s(2.33%)p0.78(1.82%)d41.22(95.85%)	0.000094439	2.477409633 Hartree
47	RY*(7)C1 s(69.99%)p0.00(0.00%)d0.43(30.01%)	0.000041070	3.848760760 Hartree
48	RY*(8)C1 s(3.33%)p2.16(7.18%)d26.87(89.49%)	0.000028843	2.395705844 Hartree
49	RY*(9)C1 s(27.74%)p0.02(0.52%)d2.59(71.74%)	0.000009899	2.904867497 Hartree
50	RY*(10)C1 s(0.00%)p1.00(9.59%)d9.43(90.41%)	0.000005063	1.876837763 Hartree
51	RY*(1)C2 s(5.15%)p17.70(91.21%)d0.71(3.64%)	0.004390059	1.365899957 Hartree
52	RY*(2)C2 s(1.90%)p50.42(95.56%)d1.34(2.54%)	0.003333131	0.964801422 Hartree
53	RY*(3)C2 s(0.00%)p1.00(98.11%)d0.02(1.89%)	0.000911081	0.827381183 Hartree
54	RY*(4)C2 s(0.00%)p1.00(0.84%)d99.99(99.16%)	0.000484180	2.112626451 Hartree
55	RY*(5)C2 s(53.78%)p0.07(3.57%)d0.79(42.65%)	0.000463961	1.793326040 Hartree
56	RY*(6)C2 s(23.47%)p0.07(1.69%)d3.19(74.84%)	0.000086940	2.179866065 Hartree
57	RY*(7)C2 s(66.00%)p0.02(1.07%)d0.50(32.92%)	0.000042535	3.709064512 Hartree
58	RY*(8)C2 s(0.00%)p1.00(1.07%)d92.12(98.93%)	0.000028737	1.981587506 Hartree
59	RY*(9)C2 s(38.07%)p0.03(1.04%)d1.60(60.89%)	0.000007017	3.112370798 Hartree
60	RY*(10)C2 s(11.68%)p0.51(5.96%)d7.05(82.37%)	0.000016983	2.229266460 Hartree
61	RY*(1)C3 s(0.55%)p99.99(96.00%)d6.34(3.46%)	0.009282837	1.167224414 Hartree
62	RY*(2)C3 s(0.00%)p1.00(94.44%)d0.06(5.56%)	0.008319656	1.153696010 Hartree
63	RY*(3)C3 s(0.00%)p1.00(52.76%)d0.90(47.24%)	0.004360234	1.440934046 Hartree
64	RY*(4)C3 s(0.00%)p1.00(5.64%)d16.72(94.36%)	0.000957853	2.568852890 Hartree
65	RY*(5)C3 s(86.45%)p0.00(0.14%)d0.16(13.41%)	0.000636736	1.691430215 Hartree
66	RY*(6)C3 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000465738	2.124660902 Hartree
67	RY*(7)C3 s(13.82%)p0.24(3.34%)d5.99(82.84%)	0.000100876	2.374154413 Hartree
68	RY*(8)C3 s(56.48%)p0.01(0.32%)d0.76(43.20%)	0.000054567	3.488960396 Hartree
69	RY*(9)C3 s(42.95%)p0.00(0.08%)d1.33(56.96%)	0.000004457	3.133343561 Hartree
70	RY*(10)C3 s(0.00%)p1.00(47.17%)d1.12(52.83%)	0.000010847	1.538492643 Hartree
71	RY*(1)C4 s(5.15%)p17.70(91.21%)d0.71(3.64%)	0.004390059	1.365899957 Hartree
72	RY*(2)C4 s(1.90%)p50.42(95.56%)d1.34(2.54%)	0.003333131	0.964801422 Hartree
73	RY*(3)C4 s(0.00%)p1.00(92.30%)d0.08(7.70%)	0.000984322	0.904645086 Hartree
74	RY*(4)C4 s(53.78%)p0.07(3.57%)d0.79(42.65%)	0.000463961	1.793326040 Hartree
75	RY*(5)C4 s(0.00%)p1.00(6.64%)d14.06(93.36%)	0.000442494	2.035061590 Hartree
76	RY*(6)C4 s(23.47%)p0.07(1.69%)d3.19(74.84%)	0.000086940	2.179866065 Hartree
77	RY*(7)C4 s(66.00%)p0.02(1.07%)d0.50(32.92%)	0.000042535	3.709064512 Hartree
78	RY*(8)C4 s(0.00%)p1.00(1.09%)d90.48(98.91%)	0.000028762	1.981440426 Hartree
79	RY*(9)C4 s(38.07%)p0.03(1.04%)d1.60(60.89%)	0.000007017	3.112370799 Hartree
80	RY*(10)C4 s(11.68%)p0.51(5.96%)d7.05(82.37%)	0.000016983	2.229266460 Hartree
81	RY*(1)C5 s(0.53%)p99.99(92.04%)d13.96(7.43%)	0.004332134	1.420384275 Hartree
82	RY*(2)C5 s(0.00%)p1.00(98.34%)d0.02(1.65%)	0.002657409	0.872032199 Hartree
83	RY*(3)C5 s(0.00%)p1.00(18.31%)d4.46(81.69%)	0.001068737	1.861795355 Hartree
84	RY*(4)C5 s(0.00%)p1.00(72.25%)d0.38(27.75%)	0.000333086	1.116030016 Hartree
85	RY*(5)C5 s(96.14%)p0.00(0.17%)d0.04(3.69%)	0.000254210	1.210545933 Hartree
86	RY*(6)C5 s(2.33%)p0.78(1.82%)d41.22(95.85%)	0.000094439	2.477409632 Hartree
87	RY*(7)C5 s(69.99%)p0.00(0.00%)d0.43(30.01%)	0.000041070	3.848760759 Hartree
88	RY*(8)C5 s(3.33%)p2.16(7.18%)d26.87(89.49%)	0.000028843	2.395705845 Hartree
89	RY*(9)C5 s(27.74%)p0.02(0.52%)d2.59(71.74%)	0.000009899	2.904867498 Hartree
90	RY*(10)C5 s(0.00%)p1.00(9.47%)d9.56(90.53%)	0.000005027	1.878197189 Hartree
91	RY*(1)C6 s(0.23%)p99.99(92.43%)d32.38(7.35%)	0.004293255	1.420671407 Hartree
92	RY*(2)C6 s(0.00%)p1.00(98.03%)d0.02(1.97%)	0.002450564	0.876706766 Hartree
93	RY*(3)C6 s(0.00%)p1.00(93.91%)d0.06(6.09%)	0.001465669	0.846422212 Hartree
94	RY*(4)C6 s(0.00%)p1.00(0.68%)d99.99(99.32%)	0.000574813	2.097481442 Hartree
95	RY*(5)C6 s(97.25%)p0.00(0.03%)d0.03(2.72%)	0.000199088	1.244298087 Hartree
96	RY*(6)C6 s(0.00%)p1.00(2.01%)d48.84(97.99%)	0.000088669	2.503357560 Hartree
97	RY*(7)C6 s(57.15%)p0.00(0.00%)d0.75(42.84%)	0.000040708	3.573843962 Hartree
98	RY*(8)C6 s(0.00%)p1.00(5.42%)d17.44(94.58%)	0.000003264	1.924503770 Hartree
99	RY*(9)C6 s(39.03%)p0.02(0.89%)d1.54(60.08%)	0.000005735	3.111265407 Hartree
100	RY*(10)C6 s(6.38%)p1.05(6.70%)d13.62(86.91%)	0.000010832	2.414655304 Hartree
101	RY*(1)H7 s(100.00%)	0.001116959	0.717332477 Hartree
102	RY*(1)H8 s(100.00%)	0.001291283	0.712496589 Hartree
103	RY*(1)H9 s(100.00%)	0.002269495	0.744745652 Hartree
104	RY*(1)O10 s(0.00%)p1.00(92.58%)d0.08(7.42%)	0.000756753	1.348572302 Hartree
105	RY*(2)O10 s(0.00%)p1.00(95.99%)d0.04(4.01%)	0.000540341	1.270493165 Hartree
106	RY*(3)O10 s(32.39%)p1.41(45.70%)d0.68(21.91%)	0.000060822	2.078196200 Hartree
107	RY*(4)O10 s(61.68%)p0.00(0.06%)d0.62(38.26%)	0.000013889	3.569890766 Hartree
108	RY*(5)O10 s(23.08%)p2.32(53.56%)d1.01(23.36%)	0.000018229	1.975132913 Hartree
109	RY*(6)O10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000003304	2.122166662 Hartree
110	RY*(7)O10 s(0.00%)p1.00(4.06%)d23.61(95.94%)	0.000001948	2.208894139 Hartree
111	RY*(8)O10 s(0.00%)p1.00(7.45%)d12.42(92.55%)	0.000007011	2.412643452 Hartree
112	RY*(9)O10 s(11.17%)p0.03(0.32%)d7.93(88.51%)	0.000000629	2.341177738 Hartree
113	RY*(10)O10 s(71.65%)p0.01(0.47%)d0.39(27.88%)	0.000009068	1.961151887 Hartree
114	RY*(1)H11 s(100.00%)	0.002269495	0.744745652 Hartree
115	RY*(1)H12 s(100.00%)	0.001291283	0.712496589 Hartree

Natural Bond Orbitals

Display Range		- / 115
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	692, 693	1.980067266	-0.486183587 Hartree
2	BD(1)C1-C6	694, 695	1.982049719	-0.493490656 Hartree
3	BD(2)C1-C6	696, 697	1.729550762	-0.066141121 Hartree
4	BD(1)C1-H12	698, 699	1.986000211	-0.356219768 Hartree
5	BD(1)C2-C3	700, 701	1.983146710	-0.480713613 Hartree
6	BD(2)C2-C3	702, 703	1.562303371	-0.037652075 Hartree
7	BD(1)C2-H11	704, 705	1.982874315	-0.331264886 Hartree
8	BD(1)C3-C4	706, 707	1.983146710	-0.480713614 Hartree
9	BD(1)C3-O10	708, 709	1.987471512	-0.428603102 Hartree
10	BD(1)C4-C5	710, 711	1.980067266	-0.486183587 Hartree
11	BD(2)C4-C5	712, 713	1.759108658	-0.061373352 Hartree
12	BD(1)C4-H9	714, 715	1.982874314	-0.331264886 Hartree
13	BD(1)C5-C6	716, 717	1.982049719	-0.493490656 Hartree
14	BD(1)C5-H8	718, 719	1.986000211	-0.356219768 Hartree
15	BD(1)C6-H7	720, 721	1.985766311	-0.350824280 Hartree
16	CR(1)C1	722	1.999146650	-9.881831520 Hartree
17	CR(1)C2	723	1.998997884	-9.857860116 Hartree
18	CR(1)C3	724	1.998719328	-9.906464066 Hartree
19	CR(1)C4	725	1.998997884	-9.857860116 Hartree
20	CR(1)C5	726	1.999146650	-9.881831520 Hartree
21	CR(1)C6	727	1.999144038	-9.871381564 Hartree
22	CR(1)O10	728	1.999926724	-18.655989344 Hartree
23	LP(1)O10	729	1.986472780	-0.523426300 Hartree
24	LP(2)O10	730	1.945636320	0.030085992 Hartree
25	LP(3)O10	731	1.694416648	0.038417832 Hartree
26	RY*(1)C1	732	0.004332134	1.420384275 Hartree
27	RY*(2)C1	733	0.002657409	0.872032199 Hartree
28	RY*(3)C1	734	0.001217880	1.794864174 Hartree
29	RY*(4)C1	735	0.000313933	1.183365696 Hartree
30	RY*(5)C1	736	0.000254210	1.210545933 Hartree
31	RY*(6)C1	737	0.000094439	2.477409633 Hartree
32	RY*(7)C1	738	0.000041070	3.848760760 Hartree
33	RY*(8)C1	739	0.000028843	2.395705844 Hartree
34	RY*(9)C1	740	0.000009899	2.904867497 Hartree
35	RY*(10)C1	741	0.000005063	1.876837763 Hartree
36	RY*(1)C2	742	0.004390059	1.365899957 Hartree
37	RY*(2)C2	743	0.003333131	0.964801422 Hartree
38	RY*(3)C2	744	0.000911081	0.827381183 Hartree
39	RY*(4)C2	745	0.000484180	2.112626451 Hartree
40	RY*(5)C2	746	0.000463961	1.793326040 Hartree
41	RY*(6)C2	747	0.000086940	2.179866065 Hartree
42	RY*(7)C2	748	0.000042535	3.709064512 Hartree
43	RY*(8)C2	749	0.000028737	1.981587506 Hartree
44	RY*(9)C2	750	0.000007017	3.112370798 Hartree
45	RY*(10)C2	751	0.000016983	2.229266460 Hartree
46	RY*(1)C3	752	0.009282837	1.167224414 Hartree
47	RY*(2)C3	753	0.008319656	1.153696010 Hartree
48	RY*(3)C3	754	0.004360234	1.440934046 Hartree
49	RY*(4)C3	755	0.000957853	2.568852890 Hartree
50	RY*(5)C3	756	0.000636736	1.691430215 Hartree
51	RY*(6)C3	757	0.000465738	2.124660902 Hartree
52	RY*(7)C3	758	0.000100876	2.374154413 Hartree
53	RY*(8)C3	759	0.000054567	3.488960396 Hartree
54	RY*(9)C3	760	0.000004457	3.133343561 Hartree
55	RY*(10)C3	761	0.000010847	1.538492643 Hartree
56	RY*(1)C4	762	0.004390059	1.365899957 Hartree
57	RY*(2)C4	763	0.003333131	0.964801422 Hartree
58	RY*(3)C4	764	0.000984322	0.904645086 Hartree
59	RY*(4)C4	765	0.000463961	1.793326040 Hartree
60	RY*(5)C4	766	0.000442494	2.035061590 Hartree
61	RY*(6)C4	767	0.000086940	2.179866065 Hartree
62	RY*(7)C4	768	0.000042535	3.709064512 Hartree
63	RY*(8)C4	769	0.000028762	1.981440426 Hartree
64	RY*(9)C4	770	0.000007017	3.112370799 Hartree
65	RY*(10)C4	771	0.000016983	2.229266460 Hartree
66	RY*(1)C5	772	0.004332134	1.420384275 Hartree
67	RY*(2)C5	773	0.002657409	0.872032199 Hartree
68	RY*(3)C5	774	0.001068737	1.861795355 Hartree
69	RY*(4)C5	775	0.000333086	1.116030016 Hartree
70	RY*(5)C5	776	0.000254210	1.210545933 Hartree
71	RY*(6)C5	777	0.000094439	2.477409632 Hartree
72	RY*(7)C5	778	0.000041070	3.848760759 Hartree
73	RY*(8)C5	779	0.000028843	2.395705845 Hartree
74	RY*(9)C5	780	0.000009899	2.904867498 Hartree
75	RY*(10)C5	781	0.000005027	1.878197189 Hartree
76	RY*(1)C6	782	0.004293255	1.420671407 Hartree
77	RY*(2)C6	783	0.002450564	0.876706766 Hartree
78	RY*(3)C6	784	0.001465669	0.846422212 Hartree
79	RY*(4)C6	785	0.000574813	2.097481442 Hartree
80	RY*(5)C6	786	0.000199088	1.244298087 Hartree
81	RY*(6)C6	787	0.000088669	2.503357560 Hartree
82	RY*(7)C6	788	0.000040708	3.573843962 Hartree
83	RY*(8)C6	789	0.000003264	1.924503770 Hartree
84	RY*(9)C6	790	0.000005735	3.111265407 Hartree
85	RY*(10)C6	791	0.000010832	2.414655304 Hartree
86	RY*(1)H7	792	0.001116959	0.717332477 Hartree
87	RY*(1)H8	793	0.001291283	0.712496589 Hartree
88	RY*(1)H9	794	0.002269495	0.744745652 Hartree
89	RY*(1)O10	795	0.000756753	1.348572302 Hartree
90	RY*(2)O10	796	0.000540341	1.270493165 Hartree
91	RY*(3)O10	797	0.000060822	2.078196200 Hartree
92	RY*(4)O10	798	0.000013889	3.569890766 Hartree
93	RY*(5)O10	799	0.000018229	1.975132913 Hartree
94	RY*(6)O10	800	0.000003304	2.122166662 Hartree
95	RY*(7)O10	801	0.000001948	2.208894139 Hartree
96	RY*(8)O10	802	0.000007011	2.412643452 Hartree
97	RY*(9)O10	803	0.000000629	2.341177738 Hartree
98	RY*(10)O10	804	0.000009068	1.961151887 Hartree
99	RY*(1)H11	805	0.002269495	0.744745652 Hartree
100	RY*(1)H12	806	0.001291283	0.712496589 Hartree
101	BD*(1)C1-C2		0.017381494	0.728834895 Hartree
102	BD*(1)C1-C6		0.014596008	0.720040888 Hartree
103	BD*(2)C1-C6		0.455436785	0.196602200 Hartree
104	BD*(1)C1-H12		0.012755984	0.620627305 Hartree
105	BD*(1)C2-C3		0.030176868	0.743088505 Hartree
106	BD*(2)C2-C3		0.429730576	0.229985567 Hartree
107	BD*(1)C2-H11		0.013289217	0.643797338 Hartree
108	BD*(1)C3-C4		0.030176868	0.743088505 Hartree
109	BD*(1)C3-O10		0.016905026	0.502027786 Hartree
110	BD*(1)C4-C5		0.017381494	0.728834895 Hartree
111	BD*(2)C4-C5		0.356203740	0.206725692 Hartree
112	BD*(1)C4-H9		0.013289217	0.643797338 Hartree
113	BD*(1)C5-C6		0.014596008	0.720040888 Hartree
114	BD*(1)C5-H8		0.012755984	0.620627305 Hartree
115	BD*(1)C6-H7		0.011925291	0.620430596 Hartree

Quote