WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₉H₈O₂
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-498.224506067 Hartree
Dipole Moment	2.3674 Debye
Server	batch (498091)
CPU time	452.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6789889	0.12271786037
b	0.4711865	0.01571708985
c	0.4176908	0.01393266538

Molecular Orbitals

Display Range		- / 181
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.18944 Hartree
2	-	2	-19.12927 Hartree
3	-	2	-10.31459 Hartree
4	-	2	-10.21362 Hartree
5	-	2	-10.21094 Hartree
6	-	2	-10.20345 Hartree
7	-	2	-10.20307 Hartree
8	-	2	-10.20284 Hartree
9	-	2	-10.20165 Hartree
10	-	2	-10.20096 Hartree
11	-	2	-10.20031 Hartree
12	-	2	-1.09581 Hartree
13	-	2	-1.00427 Hartree
14	-	2	-0.86894 Hartree
15	-	2	-0.80823 Hartree
16	-	2	-0.75685 Hartree
17	-	2	-0.74996 Hartree
18	-	2	-0.66868 Hartree
19	-	2	-0.61964 Hartree
20	-	2	-0.60591 Hartree
21	-	2	-0.55494 Hartree
22	-	2	-0.52625 Hartree
23	-	2	-0.50066 Hartree
24	-	2	-0.47641 Hartree
25	-	2	-0.46536 Hartree
26	-	2	-0.45595 Hartree
27	-	2	-0.43778 Hartree
28	-	2	-0.43094 Hartree
29	-	2	-0.42853 Hartree
30	-	2	-0.40128 Hartree
31	-	2	-0.38333 Hartree
32	-	2	-0.38173 Hartree
33	-	2	-0.35782 Hartree
34	-	2	-0.34960 Hartree
35	-	2	-0.31831 Hartree
36	-	2	-0.30367 Hartree
37	-	2	-0.27153 Hartree
38	-	2	-0.26201 Hartree
39	-	2	-0.23725 Hartree
40	-	0	-0.06722 Hartree
41	-	0	-0.01037 Hartree
42	-	0	0.02037 Hartree
43	-	0	0.08281 Hartree
44	-	0	0.08694 Hartree
45	-	0	0.09548 Hartree
46	-	0	0.10468 Hartree
47	-	0	0.13445 Hartree
48	-	0	0.15275 Hartree
49	-	0	0.16344 Hartree
50	-	0	0.16567 Hartree
51	-	0	0.18656 Hartree
52	-	0	0.20841 Hartree
53	-	0	0.24391 Hartree
54	-	0	0.26633 Hartree
55	-	0	0.28483 Hartree
56	-	0	0.29206 Hartree
57	-	0	0.31087 Hartree
58	-	0	0.32672 Hartree
59	-	0	0.35032 Hartree
60	-	0	0.39739 Hartree
61	-	0	0.41836 Hartree
62	-	0	0.48452 Hartree
63	-	0	0.50226 Hartree
64	-	0	0.52857 Hartree
65	-	0	0.53635 Hartree
66	-	0	0.54119 Hartree
67	-	0	0.55397 Hartree
68	-	0	0.56406 Hartree
69	-	0	0.57691 Hartree
70	-	0	0.57732 Hartree
71	-	0	0.58025 Hartree
72	-	0	0.58854 Hartree
73	-	0	0.60594 Hartree
74	-	0	0.60816 Hartree
75	-	0	0.62095 Hartree
76	-	0	0.62375 Hartree
77	-	0	0.63533 Hartree
78	-	0	0.64501 Hartree
79	-	0	0.68912 Hartree
80	-	0	0.69428 Hartree
81	-	0	0.70987 Hartree
82	-	0	0.75266 Hartree
83	-	0	0.76534 Hartree
84	-	0	0.79531 Hartree
85	-	0	0.81343 Hartree
86	-	0	0.82427 Hartree
87	-	0	0.82863 Hartree
88	-	0	0.84526 Hartree
89	-	0	0.86627 Hartree
90	-	0	0.88314 Hartree
91	-	0	0.89982 Hartree
92	-	0	0.91122 Hartree
93	-	0	0.92607 Hartree
94	-	0	0.92720 Hartree
95	-	0	0.93836 Hartree
96	-	0	0.94946 Hartree
97	-	0	0.97963 Hartree
98	-	0	1.00907 Hartree
99	-	0	1.01651 Hartree
100	-	0	1.03884 Hartree
101	-	0	1.06821 Hartree
102	-	0	1.08143 Hartree
103	-	0	1.10773 Hartree
104	-	0	1.13493 Hartree
105	-	0	1.17307 Hartree
106	-	0	1.20806 Hartree
107	-	0	1.24191 Hartree
108	-	0	1.24573 Hartree
109	-	0	1.27189 Hartree
110	-	0	1.28985 Hartree
111	-	0	1.33101 Hartree
112	-	0	1.37933 Hartree
113	-	0	1.40246 Hartree
114	-	0	1.42416 Hartree
115	-	0	1.43120 Hartree
116	-	0	1.45219 Hartree
117	-	0	1.46555 Hartree
118	-	0	1.48151 Hartree
119	-	0	1.49133 Hartree
120	-	0	1.50015 Hartree
121	-	0	1.55813 Hartree
122	-	0	1.56757 Hartree
123	-	0	1.70743 Hartree
124	-	0	1.72579 Hartree
125	-	0	1.75911 Hartree
126	-	0	1.78685 Hartree
127	-	0	1.79781 Hartree
128	-	0	1.79985 Hartree
129	-	0	1.80940 Hartree
130	-	0	1.84101 Hartree
131	-	0	1.88725 Hartree
132	-	0	1.88791 Hartree
133	-	0	1.89829 Hartree
134	-	0	1.92314 Hartree
135	-	0	1.96346 Hartree
136	-	0	1.98276 Hartree
137	-	0	2.02272 Hartree
138	-	0	2.02754 Hartree
139	-	0	2.05006 Hartree
140	-	0	2.07205 Hartree
141	-	0	2.12885 Hartree
142	-	0	2.13496 Hartree
143	-	0	2.14996 Hartree
144	-	0	2.17685 Hartree
145	-	0	2.22581 Hartree
146	-	0	2.24998 Hartree
147	-	0	2.25397 Hartree
148	-	0	2.29957 Hartree
149	-	0	2.30631 Hartree
150	-	0	2.38459 Hartree
151	-	0	2.44075 Hartree
152	-	0	2.47413 Hartree
153	-	0	2.48374 Hartree
154	-	0	2.51780 Hartree
155	-	0	2.56243 Hartree
156	-	0	2.58113 Hartree
157	-	0	2.63802 Hartree
158	-	0	2.64273 Hartree
159	-	0	2.68651 Hartree
160	-	0	2.70984 Hartree
161	-	0	2.73919 Hartree
162	-	0	2.75076 Hartree
163	-	0	2.78209 Hartree
164	-	0	2.82068 Hartree
165	-	0	2.91754 Hartree
166	-	0	2.95182 Hartree
167	-	0	3.06058 Hartree
168	-	0	3.10544 Hartree
169	-	0	3.22851 Hartree
170	-	0	3.41310 Hartree
171	-	0	3.83483 Hartree
172	-	0	4.06303 Hartree
173	-	0	4.08455 Hartree
174	-	0	4.10400 Hartree
175	-	0	4.11316 Hartree
176	-	0	4.20258 Hartree
177	-	0	4.31726 Hartree
178	-	0	4.31935 Hartree
179	-	0	4.39928 Hartree
180	-	0	4.50847 Hartree
181	-	0	4.71041 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.23454
2	C	-0.21990
3	C	-0.23301
4	C	-0.19783
5	C	-0.09067
6	C	-0.19826
7	H	0.24025
8	C	-0.14051
9	C	-0.34119
10	C	0.78822
11	O	-0.71048
12	H	0.49694
13	O	-0.61333
14	H	0.24001
15	H	0.25146
16	H	0.23689
17	H	0.24212
18	H	0.24116
19	H	0.24267

Natural Atomic Orbitals

Display Range		- / 181
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996344	-10.201005860 Hartree
2	C1 Val(2s)	0.967752120	-0.100907954 Hartree
3	C1 Ryd(3s)	0.000505679	1.313984142 Hartree
4	C1 Ryd(4s)	0.000050379	3.939525087 Hartree
5	C1 Val(2p)	1.199664207	-0.050358954 Hartree
6	C1 Ryd(3p)	0.005175044	1.121288495 Hartree
7	C1 Val(2p)	1.058821548	-0.003079317 Hartree
8	C1 Ryd(3p)	0.004136384	0.689952600 Hartree
9	C1 Val(2p)	0.994398281	-0.110310082 Hartree
10	C1 Ryd(3p)	0.000572055	0.614322848 Hartree
11	C1 Ryd(3d)	0.000803624	2.378238650 Hartree
12	C1 Ryd(3d)	0.000352200	1.788336271 Hartree
13	C1 Ryd(3d)	0.000520879	1.938095428 Hartree
14	C1 Ryd(3d)	0.001053313	2.345705819 Hartree
15	C1 Ryd(3d)	0.000733918	2.242070254 Hartree
16	C2 Cor(1s)	1.999996372	-10.203337526 Hartree
17	C2 Val(2s)	0.971843002	-0.105136378 Hartree
18	C2 Ryd(3s)	0.000436873	1.286748324 Hartree
19	C2 Ryd(4s)	0.000048565	3.961656585 Hartree
20	C2 Val(2p)	1.092284834	-0.015872723 Hartree
21	C2 Ryd(3p)	0.004174593	0.794829860 Hartree
22	C2 Val(2p)	1.162438649	-0.038736537 Hartree
23	C2 Ryd(3p)	0.004731736	1.007156343 Hartree
24	C2 Val(2p)	0.979778473	-0.111067654 Hartree
25	C2 Ryd(3p)	0.000680380	0.614129979 Hartree
26	C2 Ryd(3d)	0.001005158	2.349759123 Hartree
27	C2 Ryd(3d)	0.000478694	1.896008425 Hartree
28	C2 Ryd(3d)	0.000397534	1.824875707 Hartree
29	C2 Ryd(3d)	0.000868054	2.366155036 Hartree
30	C2 Ryd(3d)	0.000734801	2.229827807 Hartree
31	C3 Cor(1s)	1.999996354	-10.201720657 Hartree
32	C3 Val(2s)	0.968079418	-0.101805314 Hartree
33	C3 Ryd(3s)	0.000527430	1.286863919 Hartree
34	C3 Ryd(4s)	0.000051962	3.967167068 Hartree
35	C3 Val(2p)	1.093346206	-0.015849509 Hartree
36	C3 Ryd(3p)	0.004442420	0.805177985 Hartree
37	C3 Val(2p)	1.163899411	-0.038095622 Hartree
38	C3 Ryd(3p)	0.004895610	1.008697001 Hartree
39	C3 Val(2p)	0.993749291	-0.110809555 Hartree
40	C3 Ryd(3p)	0.000547051	0.614246533 Hartree
41	C3 Ryd(3d)	0.000997407	2.358647275 Hartree
42	C3 Ryd(3d)	0.000481744	1.899647469 Hartree
43	C3 Ryd(3d)	0.000408268	1.826172860 Hartree
44	C3 Ryd(3d)	0.000860366	2.366385645 Hartree
45	C3 Ryd(3d)	0.000731999	2.237488776 Hartree
46	C4 Cor(1s)	1.999996386	-10.202990507 Hartree
47	C4 Val(2s)	0.957037708	-0.093089751 Hartree
48	C4 Ryd(3s)	0.000474147	1.259842051 Hartree
49	C4 Ryd(4s)	0.000062669	4.024082671 Hartree
50	C4 Val(2p)	1.194959446	-0.050931753 Hartree
51	C4 Ryd(3p)	0.004665175	1.147787293 Hartree
52	C4 Val(2p)	1.055376750	-0.000756909 Hartree
53	C4 Ryd(3p)	0.003136725	0.763914853 Hartree
54	C4 Val(2p)	0.978273050	-0.111590851 Hartree
55	C4 Ryd(3p)	0.000443394	0.620869427 Hartree
56	C4 Ryd(3d)	0.000778844	2.406053916 Hartree
57	C4 Ryd(3d)	0.000328560	1.790853490 Hartree
58	C4 Ryd(3d)	0.000509905	1.935795098 Hartree
59	C4 Ryd(3d)	0.001066884	2.370551005 Hartree
60	C4 Ryd(3d)	0.000722926	2.258060017 Hartree
61	C5 Cor(1s)	1.999996595	-10.210904343 Hartree
62	C5 Val(2s)	0.887261565	-0.065116639 Hartree
63	C5 Ryd(3s)	0.000235739	1.035890241 Hartree
64	C5 Ryd(4s)	0.000082600	4.259274551 Hartree
65	C5 Val(2p)	1.089172367	-0.019695031 Hartree
66	C5 Ryd(3p)	0.005470640	1.134775543 Hartree
67	C5 Val(2p)	1.083221240	-0.017817758 Hartree
68	C5 Ryd(3p)	0.004454574	1.178863075 Hartree
69	C5 Val(2p)	1.017201695	-0.107631351 Hartree
70	C5 Ryd(3p)	0.000427534	0.687674512 Hartree
71	C5 Ryd(3d)	0.000781158	2.462741008 Hartree
72	C5 Ryd(3d)	0.000572651	1.915809271 Hartree
73	C5 Ryd(3d)	0.000503739	1.912218966 Hartree
74	C5 Ryd(3d)	0.000781305	2.501719690 Hartree
75	C5 Ryd(3d)	0.000501913	2.312375597 Hartree
76	C6 Cor(1s)	1.999996422	-10.202782006 Hartree
77	C6 Val(2s)	0.960254948	-0.095750642 Hartree
78	C6 Ryd(3s)	0.000490242	1.234962014 Hartree
79	C6 Ryd(4s)	0.000066607	4.045652489 Hartree
80	C6 Val(2p)	1.080733800	-0.011802139 Hartree
81	C6 Ryd(3p)	0.003643557	0.814028790 Hartree
82	C6 Val(2p)	1.166951729	-0.042120009 Hartree
83	C6 Ryd(3p)	0.004465457	1.069596230 Hartree
84	C6 Val(2p)	0.977700141	-0.111878362 Hartree
85	C6 Ryd(3p)	0.000526359	0.616913546 Hartree
86	C6 Ryd(3d)	0.000969187	2.399490598 Hartree
87	C6 Ryd(3d)	0.000455707	1.900061361 Hartree
88	C6 Ryd(3d)	0.000393052	1.824130603 Hartree
89	C6 Ryd(3d)	0.000887755	2.363248120 Hartree
90	C6 Ryd(3d)	0.000728643	2.249613723 Hartree
91	H7 Val(1s)	0.758754814	0.098450400 Hartree
92	H7 Ryd(2s)	0.000998088	0.587525390 Hartree
93	C8 Cor(1s)	1.999996420	-10.213573061 Hartree
94	C8 Val(2s)	0.966076559	-0.099575941 Hartree
95	C8 Ryd(3s)	0.001211275	1.183015069 Hartree
96	C8 Ryd(4s)	0.000061259	4.054348141 Hartree
97	C8 Val(2p)	1.130054506	-0.022172292 Hartree
98	C8 Ryd(3p)	0.004271550	0.927624596 Hartree
99	C8 Val(2p)	1.129206070	-0.036252616 Hartree
100	C8 Ryd(3p)	0.005115074	1.028695249 Hartree
101	C8 Val(2p)	0.900591117	-0.113098186 Hartree
102	C8 Ryd(3p)	0.000299244	0.613572072 Hartree
103	C8 Ryd(3d)	0.001067571	2.414591931 Hartree
104	C8 Ryd(3d)	0.000759472	1.901382185 Hartree
105	C8 Ryd(3d)	0.000281899	1.810754084 Hartree
106	C8 Ryd(3d)	0.000807731	2.391948338 Hartree
107	C8 Ryd(3d)	0.000714707	2.227194131 Hartree
108	C9 Cor(1s)	1.999996274	-10.200293445 Hartree
109	C9 Val(2s)	1.000568817	-0.121080415 Hartree
110	C9 Ryd(3s)	0.001136659	1.092792425 Hartree
111	C9 Ryd(4s)	0.000090054	4.165620963 Hartree
112	C9 Val(2p)	1.146863217	-0.024570464 Hartree
113	C9 Ryd(3p)	0.003945114	0.910168394 Hartree
114	C9 Val(2p)	1.124939305	-0.055258950 Hartree
115	C9 Ryd(3p)	0.003515840	1.042197974 Hartree
116	C9 Val(2p)	1.055618397	-0.120322956 Hartree
117	C9 Ryd(3p)	0.001040449	0.615254111 Hartree
118	C9 Ryd(3d)	0.001146186	2.372133944 Hartree
119	C9 Ryd(3d)	0.000521270	1.896808253 Hartree
120	C9 Ryd(3d)	0.000180898	1.817958110 Hartree
121	C9 Ryd(3d)	0.000864475	2.404418068 Hartree
122	C9 Ryd(3d)	0.000764379	2.238681173 Hartree
123	C10 Cor(1s)	1.999996002	-10.314555362 Hartree
124	C10 Val(2s)	0.786440380	-0.098453304 Hartree
125	C10 Ryd(3s)	0.003472827	1.586744014 Hartree
126	C10 Ryd(4s)	0.000353818	3.060089977 Hartree
127	C10 Val(2p)	0.710269096	0.022514636 Hartree
128	C10 Ryd(3p)	0.014029924	0.803066289 Hartree
129	C10 Val(2p)	0.881798629	0.028796078 Hartree
130	C10 Ryd(3p)	0.014607325	0.740026755 Hartree
131	C10 Val(2p)	0.788778780	-0.121042519 Hartree
132	C10 Ryd(3p)	0.000935720	0.580340888 Hartree
133	C10 Ryd(3d)	0.002112447	2.485451046 Hartree
134	C10 Ryd(3d)	0.002291757	2.019602745 Hartree
135	C10 Ryd(3d)	0.001778131	2.042624043 Hartree
136	C10 Ryd(3d)	0.004461466	2.570267171 Hartree
137	C10 Ryd(3d)	0.000451873	2.333198491 Hartree
138	O11 Cor(1s)	1.999997811	-19.189390040 Hartree
139	O11 Val(2s)	1.694585201	-0.758864687 Hartree
140	O11 Ryd(3s)	0.000877426	1.914540572 Hartree
141	O11 Ryd(4s)	0.000066508	3.721954499 Hartree
142	O11 Val(2p)	1.545061232	-0.315997448 Hartree
143	O11 Ryd(3p)	0.001497107	1.088322977 Hartree
144	O11 Val(2p)	1.637989467	-0.324369298 Hartree
145	O11 Ryd(3p)	0.000768631	1.246176800 Hartree
146	O11 Val(2p)	1.819337128	-0.322655131 Hartree
147	O11 Ryd(3p)	0.000732732	0.944864736 Hartree
148	O11 Ryd(3d)	0.001683931	2.045727897 Hartree
149	O11 Ryd(3d)	0.001562055	1.917301015 Hartree
150	O11 Ryd(3d)	0.001022794	1.717822585 Hartree
151	O11 Ryd(3d)	0.003450712	2.504488805 Hartree
152	O11 Ryd(3d)	0.001844032	2.133247923 Hartree
153	H12 Val(1s)	0.499658399	0.122477730 Hartree
154	H12 Ryd(2s)	0.003399939	0.650901982 Hartree
155	O13 Cor(1s)	1.999997766	-19.129160275 Hartree
156	O13 Val(2s)	1.707637391	-0.660991793 Hartree
157	O13 Ryd(3s)	0.000352783	2.056632382 Hartree
158	O13 Ryd(4s)	0.000061802	3.579222547 Hartree
159	O13 Val(2p)	1.760992926	-0.255525974 Hartree
160	O13 Ryd(3p)	0.001511061	1.221253307 Hartree
161	O13 Val(2p)	1.658072903	-0.264166393 Hartree
162	O13 Ryd(3p)	0.000539373	1.316816438 Hartree
163	O13 Val(2p)	1.469847696	-0.236947825 Hartree
164	O13 Ryd(3p)	0.000562816	1.032409554 Hartree
165	O13 Ryd(3d)	0.004293910	2.384605941 Hartree
166	O13 Ryd(3d)	0.001308223	1.879063067 Hartree
167	O13 Ryd(3d)	0.002848788	1.952585346 Hartree
168	O13 Ryd(3d)	0.003997676	2.178341327 Hartree
169	O13 Ryd(3d)	0.001302137	2.054731330 Hartree
170	H14 Val(1s)	0.759049922	0.099415313 Hartree
171	H14 Ryd(2s)	0.000943134	0.647861472 Hartree
172	H15 Val(1s)	0.746412055	0.104703834 Hartree
173	H15 Ryd(2s)	0.002124507	0.645715648 Hartree
174	H16 Val(1s)	0.762173079	0.098023953 Hartree
175	H16 Ryd(2s)	0.000935251	0.630952913 Hartree
176	H17 Val(1s)	0.757080228	0.101498200 Hartree
177	H17 Ryd(2s)	0.000803658	0.567862845 Hartree
178	H18 Val(1s)	0.758060677	0.100775544 Hartree
179	H18 Ryd(2s)	0.000779507	0.567133509 Hartree
180	H19 Val(1s)	0.756526633	0.102128635 Hartree
181	H19 Ryd(2s)	0.000802017	0.568107245 Hartree

Natural Hybrid Orbitals

Display Range		- / 181
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996344	-10.201005860 Hartree
2	CR(1)C2 s(100.00%)	1.999996372	-10.203337526 Hartree
3	CR(1)C3 s(100.00%)	1.999996354	-10.201720657 Hartree
4	CR(1)C4 s(100.00%)	1.999996386	-10.202990507 Hartree
5	CR(1)C5 s(100.00%)	1.999996595	-10.210904343 Hartree
6	CR(1)C6 s(100.00%)	1.999996422	-10.202782006 Hartree
7	CR(1)C8 s(100.00%)	1.999996420	-10.213573061 Hartree
8	CR(1)C9 s(100.00%)	1.999996274	-10.200293445 Hartree
9	CR(1)C10 s(100.00%)	1.999996002	-10.314555362 Hartree
10	CR(1)O11 s(100.00%)	1.999997811	-19.189390040 Hartree
11	CR(1)O13 s(100.00%)	1.999997766	-19.129160275 Hartree
12	LP(1)O11 s(45.73%)p1.19(54.19%)d0.00(0.08%)	1.978412898	-0.533543993 Hartree
13	LP(2)O11 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.821985780	-0.324508429 Hartree
14	LP(1)O13 s(59.16%)p0.69(40.79%)d0.00(0.05%)	1.976778851	-0.544476693 Hartree
15	LP(2)O13 s(0.00%)p1.00(99.79%)d0.00(0.21%)	1.840677984	-0.250506753 Hartree
16	BD(1)C1(C2) 1s(35.32%)p1.83(64.62%)d0.00(0.06%)	0.999051603	-0.008824737 Hartree
17	BD(1)C2(C1) 2s(35.41%)p1.82(64.52%)d0.00(0.07%)	0.997006556	-0.007917708 Hartree
18	BD(2)C1(C2) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.994845810	-0.110907830 Hartree
19	BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.980234946	-0.111639692 Hartree
20	BD(1)C1(C6) 1s(35.40%)p1.82(64.54%)d0.00(0.07%)	0.993505995	-0.004115350 Hartree
21	BD(1)C6(C1) 6s(35.80%)p1.79(64.13%)d0.00(0.06%)	1.000717476	-0.007816544 Hartree
22	BD(1)C1(H19) 1s(29.22%)p2.42(70.71%)d0.00(0.07%)	1.238725497	-0.122849928 Hartree
23	BD(1)H19(C1) 19s(100.00%)	0.756524940	0.102937657 Hartree
24	BD(1)C2(C3) 2s(35.25%)p1.84(64.69%)d0.00(0.07%)	0.996969916	-0.009806937 Hartree
25	BD(1)C3(C2) 3s(35.23%)p1.84(64.70%)d0.00(0.06%)	0.999293452	-0.011136980 Hartree
26	BD(1)C2(H18) 2s(29.27%)p2.41(70.65%)d0.00(0.08%)	1.237575495	-0.123586633 Hartree
27	BD(1)H18(C2) 18s(100.00%)	0.758059011	0.101578230 Hartree
28	BD(1)C3(C4) 3s(35.55%)p1.81(64.38%)d0.00(0.07%)	0.992816246	-0.003068914 Hartree
29	BD(1)C4(C3) 4s(35.95%)p1.78(63.99%)d0.00(0.06%)	1.001102710	-0.005507816 Hartree
30	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.994196208	-0.111402469 Hartree
31	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.978539675	-0.111272277 Hartree
32	BD(1)C3(H17) 3s(29.15%)p2.43(70.78%)d0.00(0.07%)	1.238224957	-0.122989288 Hartree
33	BD(1)H17(C3) 17s(100.00%)	0.757078526	0.102309309 Hartree
34	BD(1)C4(C5) 4s(35.02%)p1.85(64.92%)d0.00(0.07%)	0.977338780	-0.000857903 Hartree
35	BD(1)C5(C4) 5s(34.01%)p1.94(65.94%)d0.00(0.05%)	1.021652299	-0.024996798 Hartree
36	BD(1)C4(H16) 4s(28.95%)p2.45(70.97%)d0.00(0.08%)	1.233026026	-0.122211391 Hartree
37	BD(1)H16(C4) 16s(100.00%)	0.762170894	0.098943297 Hartree
38	BD(1)C5(C6) 5s(33.60%)p1.97(66.35%)d0.00(0.05%)	1.021030887	-0.023445131 Hartree
39	BD(1)C6(C5) 6s(35.25%)p1.83(64.68%)d0.00(0.07%)	0.974935007	-0.001802982 Hartree
40	BD(2)C5(C6) 5s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.017145005	-0.107421424 Hartree
41	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.977932769	-0.111563073 Hartree
42	BD(1)C5(C8) 5s(32.32%)p2.09(67.63%)d0.00(0.05%)	1.018708391	-0.047625687 Hartree
43	BD(1)C8(C5) 8s(34.44%)p1.90(65.50%)d0.00(0.06%)	0.980563394	-0.030167152 Hartree
44	BD(1)C6(H7) 6s(28.87%)p2.46(71.06%)d0.00(0.08%)	1.236475071	-0.123389298 Hartree
45	BD(1)H7(C6) 7s(100.00%)	0.758751927	0.099498139 Hartree
46	BD(1)C8(C9) 8s(37.98%)p1.63(61.96%)d0.00(0.06%)	1.000304098	0.012547932 Hartree
47	BD(1)C9(C8) 9s(38.56%)p1.59(61.38%)d0.00(0.07%)	0.992402904	0.019088488 Hartree
48	BD(2)C8(C9) 8s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.900970994	-0.111998829 Hartree
49	BD(2)C9(C8) 9s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.056317121	-0.120566589 Hartree
50	BD(1)C8(H15) 8s(27.57%)p2.62(72.35%)d0.00(0.08%)	1.247998459	-0.123570860 Hartree
51	BD(1)H15(C8) 15s(100.00%)	0.746397498	0.107119762 Hartree
52	BD(1)C9(C10) 9s(31.16%)p2.21(68.77%)d0.00(0.07%)	1.046302107	-0.076171610 Hartree
53	BD(1)C10(C9) 10s(39.34%)p1.54(60.59%)d0.00(0.06%)	0.992012713	-0.071333378 Hartree
54	BD(1)C9(H14) 9s(30.26%)p2.30(69.67%)d0.00(0.07%)	1.237151849	-0.125673035 Hartree
55	BD(1)H14(C9) 14s(100.00%)	0.759045621	0.100736367 Hartree
56	BD(1)C10(O11) 10s(26.53%)p2.76(73.24%)d0.01(0.23%)	0.692763333	-0.021860096 Hartree
57	BD(1)O11(C10) 11s(33.54%)p1.98(66.31%)d0.00(0.15%)	1.405375288	-0.439682303 Hartree
58	BD(1)C10(O13) 10s(34.08%)p1.93(65.76%)d0.00(0.16%)	0.698919744	0.085399964 Hartree
59	BD(1)O13(C10) 13s(40.81%)p1.44(58.84%)d0.01(0.35%)	1.319398020	-0.382802648 Hartree
60	BD(2)C10(O13) 10s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.789154853	-0.117590878 Hartree
61	BD(2)O13(C10) 13s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.473965710	-0.237407701 Hartree
62	BD(1)O11(H12) 11s(20.69%)p3.82(79.10%)d0.01(0.21%)	1.502384715	-0.424676045 Hartree
63	BD(1)H12(O11) 12s(100.00%)	0.499591370	0.130196866 Hartree
64	RY(1)C1 s(0.07%)p99.99(92.70%)d99.99(7.23%)	0.004688828	1.259081694 Hartree
65	RY(2)C1 s(0.27%)p99.99(98.68%)d3.82(1.05%)	0.002421186	0.708640266 Hartree
66	RY(3)C1 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000610595	1.937298044 Hartree
67	RY(4)C1 s(0.00%)p1.00(89.57%)d0.12(10.43%)	0.000386325	0.705247146 Hartree
68	RY(5)C1 s(93.15%)p0.00(0.10%)d0.07(6.75%)	0.000139736	1.101581254 Hartree
69	RY(6)C1 s(5.52%)p0.23(1.28%)d16.89(93.20%)	0.000114437	2.266715090 Hartree
70	RY(7)C1 s(98.44%)p0.00(0.03%)d0.02(1.53%)	0.000045121	4.197637632 Hartree
71	RY(8)C1 s(0.29%)p24.31(7.03%)d99.99(92.68%)	0.000003091	2.147798488 Hartree
72	RY(9)C1 s(0.00%)p1.00(10.43%)d8.58(89.57%)	0.000000685	1.698807106 Hartree
73	RY(10)C1 s(2.34%)p0.14(0.32%)d41.67(97.35%)	0.000000722	2.330754414 Hartree
74	RY(1)C2 s(0.18%)p99.99(92.18%)d41.52(7.63%)	0.004573314	1.263369944 Hartree
75	RY(2)C2 s(0.00%)p1.00(98.88%)d0.01(1.12%)	0.002172104	0.705009696 Hartree
76	RY(3)C2 s(0.00%)p1.00(1.62%)d60.91(98.38%)	0.000626350	1.911778880 Hartree
77	RY(4)C2 s(0.00%)p1.00(88.87%)d0.13(11.13%)	0.000473323	0.717358622 Hartree
78	RY(5)C2 s(3.02%)p0.38(1.16%)d31.69(95.81%)	0.000117784	2.299985623 Hartree
79	RY(6)C2 s(95.13%)p0.00(0.11%)d0.05(4.76%)	0.000109005	1.036615078 Hartree
80	RY(7)C2 s(98.33%)p0.00(0.01%)d0.02(1.66%)	0.000038937	4.204604288 Hartree
81	RY(8)C2 s(0.09%)p85.06(7.38%)d99.99(92.53%)	0.000002983	2.135850164 Hartree
82	RY(9)C2 s(0.00%)p1.00(9.56%)d9.46(90.44%)	0.000000463	1.706448646 Hartree
83	RY(10)C2 s(3.32%)p0.12(0.40%)d28.98(96.28%)	0.000000169	2.332263928 Hartree
84	RY(1)C3 s(0.09%)p99.99(92.77%)d79.64(7.14%)	0.004742283	1.258053556 Hartree
85	RY(2)C3 s(0.35%)p99.99(98.59%)d2.97(1.05%)	0.002424404	0.713390325 Hartree
86	RY(3)C3 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000624991	1.938217080 Hartree
87	RY(4)C3 s(0.00%)p1.00(89.05%)d0.12(10.95%)	0.000363358	0.710491874 Hartree
88	RY(5)C3 s(94.97%)p0.00(0.19%)d0.05(4.85%)	0.000165875	1.067543234 Hartree
89	RY(6)C3 s(3.80%)p0.34(1.28%)d24.99(94.92%)	0.000116524	2.289552474 Hartree
90	RY(7)C3 s(97.75%)p0.00(0.05%)d0.02(2.20%)	0.000044548	4.198397219 Hartree
91	RY(8)C3 s(0.50%)p14.25(7.16%)d99.99(92.33%)	0.000003456	2.165928672 Hartree
92	RY(9)C3 s(0.00%)p1.00(10.94%)d8.14(89.06%)	0.000001796	1.691950822 Hartree
93	RY(10)C3 s(2.61%)p0.04(0.09%)d37.34(97.30%)	0.000000482	2.319006923 Hartree
94	RY(1)C4 s(0.02%)p99.99(92.69%)d99.99(7.29%)	0.004389469	1.275833391 Hartree
95	RY(2)C4 s(0.31%)p99.99(97.23%)d7.83(2.46%)	0.002125653	0.819625929 Hartree
96	RY(3)C4 s(0.00%)p1.00(10.69%)d8.36(89.31%)	0.000611837	1.791272423 Hartree
97	RY(4)C4 s(0.00%)p1.00(80.60%)d0.24(19.40%)	0.000394302	0.833492537 Hartree
98	RY(5)C4 s(93.64%)p0.01(0.80%)d0.06(5.56%)	0.000162328	1.093886105 Hartree
99	RY(6)C4 s(13.52%)p0.13(1.78%)d6.26(84.70%)	0.000083590	2.474539618 Hartree
100	RY(7)C4 s(70.68%)p0.03(2.18%)d0.38(27.14%)	0.000036902	3.562255563 Hartree
101	RY(8)C4 s(20.33%)p0.27(5.43%)d3.65(74.24%)	0.000015023	2.667596150 Hartree
102	RY(9)C4 s(0.00%)p1.00(8.76%)d10.42(91.24%)	0.000009095	1.722434482 Hartree
103	RY(10)C4 s(1.57%)p0.01(0.01%)d62.53(98.41%)	0.000000792	2.320353748 Hartree
104	RY(1)C5 s(0.49%)p99.99(95.24%)d8.63(4.27%)	0.005492875	1.233389278 Hartree
105	RY(2)C5 s(1.14%)p81.54(92.74%)d5.38(6.12%)	0.004652019	1.302788920 Hartree
106	RY(3)C5 s(0.00%)p1.00(8.38%)d10.93(91.62%)	0.000691424	1.815880232 Hartree
107	RY(4)C5 s(0.00%)p1.00(33.50%)d1.98(66.50%)	0.000588494	1.505128921 Hartree
108	RY(5)C5 s(0.00%)p1.00(58.14%)d0.72(41.86%)	0.000280695	1.194483669 Hartree
109	RY(6)C5 s(47.42%)p0.08(3.72%)d1.03(48.86%)	0.000178959	2.040580370 Hartree
110	RY(7)C5 s(69.78%)p0.02(1.14%)d0.42(29.08%)	0.000146957	1.739757026 Hartree
111	RY(8)C5 s(60.32%)p0.03(1.81%)d0.63(37.86%)	0.000074593	3.525933151 Hartree
112	RY(9)C5 s(17.02%)p0.32(5.37%)d4.56(77.62%)	0.000023210	2.679748608 Hartree
113	RY(10)C5 s(3.89%)p0.02(0.06%)d24.67(96.05%)	0.000002910	2.356880540 Hartree
114	RY(1)C6 s(0.01%)p99.99(93.12%)d99.99(6.87%)	0.004736834	1.272155947 Hartree
115	RY(2)C6 s(0.23%)p99.99(96.78%)d12.75(2.98%)	0.002034001	0.800288510 Hartree
116	RY(3)C6 s(0.00%)p1.00(9.80%)d9.20(90.20%)	0.000666452	1.802862610 Hartree
117	RY(4)C6 s(0.00%)p1.00(83.83%)d0.19(16.17%)	0.000462098	0.796614789 Hartree
118	RY(5)C6 s(88.80%)p0.01(0.95%)d0.12(10.25%)	0.000168939	1.159086095 Hartree
119	RY(6)C6 s(14.78%)p0.14(2.13%)d5.62(83.09%)	0.000081915	2.383994628 Hartree
120	RY(7)C6 s(82.55%)p0.02(1.25%)d0.20(16.20%)	0.000035690	3.751682866 Hartree
121	RY(8)C6 s(0.00%)p1.00(6.41%)d14.61(93.59%)	0.000013940	1.741312821 Hartree
122	RY(9)C6 s(11.55%)p0.50(5.81%)d7.16(82.64%)	0.000006193	2.463618420 Hartree
123	RY(10)C6 s(2.14%)p0.04(0.09%)d45.58(97.76%)	0.000000797	2.329101532 Hartree
124	RY(1)H7 s(100.00%)	0.001000975	0.586477650 Hartree
125	RY(1)C8 s(1.28%)p73.67(94.55%)d3.24(4.16%)	0.006043697	1.196556349 Hartree
126	RY(2)C8 s(0.24%)p99.99(97.27%)d10.24(2.49%)	0.003175025	0.896871635 Hartree
127	RY(3)C8 s(0.00%)p1.00(23.93%)d3.18(76.07%)	0.000812891	1.614528286 Hartree
128	RY(4)C8 s(93.58%)p0.03(2.49%)d0.04(3.93%)	0.000310278	1.124967766 Hartree
129	RY(5)C8 s(0.00%)p1.00(75.75%)d0.32(24.25%)	0.000136004	0.935951787 Hartree
130	RY(6)C8 s(18.29%)p0.10(1.88%)d4.37(79.83%)	0.000101148	2.572565957 Hartree
131	RY(7)C8 s(42.41%)p0.05(1.92%)d1.31(55.67%)	0.000069580	2.929098095 Hartree
132	RY(8)C8 s(36.07%)p0.05(1.91%)d1.72(62.01%)	0.000018519	3.172427562 Hartree
133	RY(9)C8 s(0.00%)p1.00(0.39%)d99.99(99.61%)	0.000011844	1.774128912 Hartree
134	RY(10)C8 s(8.13%)p0.02(0.17%)d11.28(91.70%)	0.000002103	2.318119323 Hartree
135	RY(1)C9 s(0.60%)p99.99(94.75%)d7.80(4.65%)	0.003963800	1.217750460 Hartree
136	RY(2)C9 s(0.32%)p99.99(95.96%)d11.70(3.73%)	0.003114450	0.897943026 Hartree
137	RY(3)C9 s(0.00%)p1.00(95.28%)d0.05(4.72%)	0.000843802	0.659092714 Hartree
138	RY(4)C9 s(92.96%)p0.00(0.07%)d0.08(6.97%)	0.000637019	1.164185632 Hartree
139	RY(5)C9 s(0.00%)p1.00(3.24%)d29.90(96.76%)	0.000180275	1.879917579 Hartree
140	RY(6)C9 s(12.18%)p0.14(1.73%)d7.07(86.09%)	0.000163292	2.466780935 Hartree
141	RY(7)C9 s(47.04%)p0.07(3.37%)d1.05(49.59%)	0.000074313	3.082147662 Hartree
142	RY(8)C9 s(42.65%)p0.09(3.81%)d1.26(53.54%)	0.000020841	3.061045112 Hartree
143	RY(9)C9 s(0.00%)p1.00(1.53%)d64.24(98.47%)	0.000019815	1.791253814 Hartree
144	RY(10)C9 s(4.27%)p0.12(0.50%)d22.28(95.22%)	0.000003471	2.318006444 Hartree
145	RY(1)C10 s(5.03%)p18.84(94.80%)d0.03(0.17%)	0.021321617	0.791246234 Hartree
146	RY(2)C10 s(4.34%)p12.73(55.27%)d9.30(40.39%)	0.008747772	1.451621663 Hartree
147	RY(3)C10 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.003408788	2.124301747 Hartree
148	RY(4)C10 s(19.47%)p1.24(24.11%)d2.90(56.42%)	0.002421304	2.061106000 Hartree
149	RY(5)C10 s(5.23%)p1.71(8.96%)d16.40(85.81%)	0.001207924	2.286214980 Hartree
150	RY(6)C10 s(0.00%)p1.00(8.58%)d10.65(91.42%)	0.001192297	1.813737750 Hartree
151	RY(7)C10 s(66.81%)p0.25(16.61%)d0.25(16.58%)	0.000430020	2.540113156 Hartree
152	RY(8)C10 s(91.27%)p0.01(0.59%)d0.09(8.14%)	0.000163500	2.131996963 Hartree
153	RY(9)C10 s(0.00%)p1.00(91.45%)d0.09(8.55%)	0.000028451	0.701076539 Hartree
154	RY(10)C10 s(7.89%)p0.01(0.06%)d11.66(92.05%)	0.000009859	2.277195667 Hartree
155	RY(1)O11 s(42.84%)p1.21(51.97%)d0.12(5.19%)	0.001048409	1.441275327 Hartree
156	RY(2)O11 s(0.00%)p1.00(90.55%)d0.10(9.45%)	0.000638923	0.990674653 Hartree
157	RY(3)O11 s(42.79%)p0.91(38.76%)d0.43(18.45%)	0.000524783	1.800815027 Hartree
158	RY(4)O11 s(22.50%)p3.09(69.52%)d0.35(7.98%)	0.000048562	1.324198624 Hartree
159	RY(5)O11 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000029858	1.720203418 Hartree
160	RY(6)O11 s(3.55%)p2.39(8.50%)d24.75(87.95%)	0.000014161	2.345551935 Hartree
161	RY(7)O11 s(2.97%)p6.77(20.11%)d25.87(76.91%)	0.000011578	1.857982731 Hartree
162	RY(8)O11 s(53.30%)p0.20(10.51%)d0.68(36.19%)	0.000002814	2.901334489 Hartree
163	RY(9)O11 s(32.09%)p0.03(1.02%)d2.08(66.89%)	0.000001038	2.981972247 Hartree
164	RY(10)O11 s(0.00%)p1.00(9.48%)d9.55(90.52%)	0.000000148	1.870963563 Hartree
165	RY(1)H12 s(100.00%)	0.003466968	0.643182846 Hartree
166	RY(1)O13 s(2.69%)p35.97(96.88%)d0.16(0.42%)	0.001651747	1.233756324 Hartree
167	RY(2)O13 s(0.00%)p1.00(98.24%)d0.02(1.76%)	0.000563095	1.023090648 Hartree
168	RY(3)O13 s(67.31%)p0.08(5.24%)d0.41(27.44%)	0.000110467	2.487579342 Hartree
169	RY(4)O13 s(4.36%)p17.85(77.74%)d4.11(17.91%)	0.000077729	1.527486429 Hartree
170	RY(5)O13 s(44.69%)p0.17(7.53%)d1.07(47.78%)	0.000043689	2.379155972 Hartree
171	RY(6)O13 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000038666	1.828364898 Hartree
172	RY(7)O13 s(71.21%)p0.04(2.81%)d0.36(25.99%)	0.000021541	2.321947233 Hartree
173	RY(8)O13 s(7.36%)p1.28(9.46%)d11.30(83.18%)	0.000001652	2.859784021 Hartree
174	RY(9)O13 s(0.00%)p1.00(2.00%)d49.10(98.00%)	0.000000052	2.013062296 Hartree
175	RY(10)O13 s(2.41%)p0.38(0.92%)d40.15(96.67%)	0.000000281	1.978995884 Hartree
176	RY(1)H14 s(100.00%)	0.000947435	0.646540418 Hartree
177	RY(1)H15 s(100.00%)	0.002139064	0.643299720 Hartree
178	RY(1)H16 s(100.00%)	0.000937436	0.630033569 Hartree
179	RY(1)H17 s(100.00%)	0.000805360	0.567051735 Hartree
180	RY(1)H18 s(100.00%)	0.000781173	0.566330824 Hartree
181	RY(1)H19 s(100.00%)	0.000803709	0.567298223 Hartree

Natural Bond Orbitals

Display Range		- / 181
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	258	1.999996344	-10.201005860 Hartree
2	CR(1)C2	259	1.999996372	-10.203337526 Hartree
3	CR(1)C3	260	1.999996354	-10.201720657 Hartree
4	CR(1)C4	261	1.999996386	-10.202990507 Hartree
5	CR(1)C5	262	1.999996595	-10.210904343 Hartree
6	CR(1)C6	263	1.999996422	-10.202782006 Hartree
7	CR(1)C8	264	1.999996420	-10.213573061 Hartree
8	CR(1)C9	265	1.999996274	-10.200293445 Hartree
9	CR(1)C10	266	1.999996002	-10.314555362 Hartree
10	CR(1)O11	267	1.999997811	-19.189390040 Hartree
11	CR(1)O13	268	1.999997766	-19.129160275 Hartree
12	LP(1)O11	269	1.978412898	-0.533543993 Hartree
13	LP(2)O11	270	1.821985780	-0.324508429 Hartree
14	LP(1)O13	271	1.976778851	-0.544476693 Hartree
15	LP(2)O13	272	1.840677984	-0.250506753 Hartree
16	BD(1)C1-C2	273, 274	1.981579277	-0.592056310 Hartree
17	BD(2)C1-C2	275, 276	1.652211814	-0.251777789 Hartree
18	BD(1)C1-C6	277, 278	1.981297029	-0.592675945 Hartree
19	BD(1)C1-H19	279, 280	1.983242979	-0.492100528 Hartree
20	BD(1)C2-C3	281, 282	1.981581784	-0.590857838 Hartree
21	BD(1)C2-H18	283, 284	1.983767484	-0.493796602 Hartree
22	BD(1)C3-C4	285, 286	1.981031000	-0.593833250 Hartree
23	BD(2)C3-C4	287, 288	1.676545323	-0.253787452 Hartree
24	BD(1)C3-H17	289, 290	1.983324164	-0.492287999 Hartree
25	BD(1)C4-C5	291, 292	1.975576670	-0.587469639 Hartree
26	BD(1)C4-H16	293, 294	1.982293819	-0.493476690 Hartree
27	BD(1)C5-C6	295, 296	1.976208890	-0.586832719 Hartree
28	BD(2)C5-C6	297, 298	1.620794386	-0.248122808 Hartree
29	BD(1)C5-C8	299, 300	1.977568113	-0.572676526 Hartree
30	BD(1)C6-H7	301, 302	1.982817589	-0.491856771 Hartree
31	BD(1)C8-C9	303, 304	1.981957802	-0.622070528 Hartree
32	BD(2)C8-C9	305, 306	1.853047836	-0.272914661 Hartree
33	BD(1)C8-H15	307, 308	1.977054442	-0.484861995 Hartree
34	BD(1)C9-C10	309, 310	1.978195285	-0.594025341 Hartree
35	BD(1)C9-H14	311, 312	1.979927880	-0.496967404 Hartree
36	BD(1)C10-O11	313, 314	1.995928733	-0.814216852 Hartree
37	BD(1)C10-O13	315, 316	1.997373484	-0.905342634 Hartree
38	BD(2)C10-O13	317, 318	1.985783549	-0.370106281 Hartree
39	BD(1)O11-H12	319, 320	1.987873778	-0.692809789 Hartree
40	BD*(1)C1-C2		0.014478881	0.575313865 Hartree
41	BD*(2)C1-C2		0.322868941	0.029230267 Hartree
42	BD*(1)C1-C6		0.012926442	0.580744050 Hartree
43	BD*(1)C1-H19		0.012007458	0.472188257 Hartree
44	BD*(1)C2-C3		0.014681585	0.569913921 Hartree
45	BD*(1)C2-H18		0.011867021	0.471788198 Hartree
46	BD*(1)C3-C4		0.012887956	0.585256520 Hartree
47	BD*(2)C3-C4		0.296190560	0.031112706 Hartree
48	BD*(1)C3-H17		0.011979320	0.471608020 Hartree
49	BD*(1)C4-C5		0.023414409	0.561614939 Hartree
50	BD*(1)C4-H16		0.012903100	0.470208596 Hartree
51	BD*(1)C5-C6		0.019757004	0.561584607 Hartree
52	BD*(2)C5-C6		0.374283388	0.029138311 Hartree
53	BD*(1)C5-C8		0.021703673	0.494883687 Hartree
54	BD*(1)C6-H7		0.012409410	0.467965612 Hartree
55	BD*(1)C8-C9		0.010749201	0.653706947 Hartree
56	BD*(2)C8-C9		0.104240279	0.040349242 Hartree
57	BD*(1)C8-H15		0.017341515	0.468410897 Hartree
58	BD*(1)C9-C10		0.060119535	0.446520353 Hartree
59	BD*(1)C9-H14		0.016269590	0.472030737 Hartree
60	BD*(1)C10-O11		0.102209887	0.352674453 Hartree
61	BD*(1)C10-O13		0.020944279	0.607939950 Hartree
62	BD*(2)C10-O13		0.277337013	0.015107702 Hartree
63	BD*(1)O11-H12		0.014102307	0.398330610 Hartree
64	RY(1)C1	321	0.004688828	1.259081694 Hartree
65	RY(2)C1	322	0.002421186	0.708640266 Hartree
66	RY(3)C1	323	0.000610595	1.937298044 Hartree
67	RY(4)C1	324	0.000386325	0.705247146 Hartree
68	RY(5)C1	325	0.000139736	1.101581254 Hartree
69	RY(6)C1	326	0.000114437	2.266715090 Hartree
70	RY(7)C1	327	0.000045121	4.197637632 Hartree
71	RY(8)C1	328	0.000003091	2.147798488 Hartree
72	RY(9)C1	329	0.000000685	1.698807106 Hartree
73	RY(10)C1	330	0.000000722	2.330754414 Hartree
74	RY(1)C2	331	0.004573314	1.263369944 Hartree
75	RY(2)C2	332	0.002172104	0.705009696 Hartree
76	RY(3)C2	333	0.000626350	1.911778880 Hartree
77	RY(4)C2	334	0.000473323	0.717358622 Hartree
78	RY(5)C2	335	0.000117784	2.299985623 Hartree
79	RY(6)C2	336	0.000109005	1.036615078 Hartree
80	RY(7)C2	337	0.000038937	4.204604288 Hartree
81	RY(8)C2	338	0.000002983	2.135850164 Hartree
82	RY(9)C2	339	0.000000463	1.706448646 Hartree
83	RY(10)C2	340	0.000000169	2.332263928 Hartree
84	RY(1)C3	341	0.004742283	1.258053556 Hartree
85	RY(2)C3	342	0.002424404	0.713390325 Hartree
86	RY(3)C3	343	0.000624991	1.938217080 Hartree
87	RY(4)C3	344	0.000363358	0.710491874 Hartree
88	RY(5)C3	345	0.000165875	1.067543234 Hartree
89	RY(6)C3	346	0.000116524	2.289552474 Hartree
90	RY(7)C3	347	0.000044548	4.198397219 Hartree
91	RY(8)C3	348	0.000003456	2.165928672 Hartree
92	RY(9)C3	349	0.000001796	1.691950822 Hartree
93	RY(10)C3	350	0.000000482	2.319006923 Hartree
94	RY(1)C4	351	0.004389469	1.275833391 Hartree
95	RY(2)C4	352	0.002125653	0.819625929 Hartree
96	RY(3)C4	353	0.000611837	1.791272423 Hartree
97	RY(4)C4	354	0.000394302	0.833492537 Hartree
98	RY(5)C4	355	0.000162328	1.093886105 Hartree
99	RY(6)C4	356	0.000083590	2.474539618 Hartree
100	RY(7)C4	357	0.000036902	3.562255563 Hartree
101	RY(8)C4	358	0.000015023	2.667596150 Hartree
102	RY(9)C4	359	0.000009095	1.722434482 Hartree
103	RY(10)C4	360	0.000000792	2.320353748 Hartree
104	RY(1)C5	361	0.005492875	1.233389278 Hartree
105	RY(2)C5	362	0.004652019	1.302788920 Hartree
106	RY(3)C5	363	0.000691424	1.815880232 Hartree
107	RY(4)C5	364	0.000588494	1.505128921 Hartree
108	RY(5)C5	365	0.000280695	1.194483669 Hartree
109	RY(6)C5	366	0.000178959	2.040580370 Hartree
110	RY(7)C5	367	0.000146957	1.739757026 Hartree
111	RY(8)C5	368	0.000074593	3.525933151 Hartree
112	RY(9)C5	369	0.000023210	2.679748608 Hartree
113	RY(10)C5	370	0.000002910	2.356880540 Hartree
114	RY(1)C6	371	0.004736834	1.272155947 Hartree
115	RY(2)C6	372	0.002034001	0.800288510 Hartree
116	RY(3)C6	373	0.000666452	1.802862610 Hartree
117	RY(4)C6	374	0.000462098	0.796614789 Hartree
118	RY(5)C6	375	0.000168939	1.159086095 Hartree
119	RY(6)C6	376	0.000081915	2.383994628 Hartree
120	RY(7)C6	377	0.000035690	3.751682866 Hartree
121	RY(8)C6	378	0.000013940	1.741312821 Hartree
122	RY(9)C6	379	0.000006193	2.463618420 Hartree
123	RY(10)C6	380	0.000000797	2.329101532 Hartree
124	RY(1)H7	381	0.001000975	0.586477650 Hartree
125	RY(1)C8	382	0.006043697	1.196556349 Hartree
126	RY(2)C8	383	0.003175025	0.896871635 Hartree
127	RY(3)C8	384	0.000812891	1.614528286 Hartree
128	RY(4)C8	385	0.000310278	1.124967766 Hartree
129	RY(5)C8	386	0.000136004	0.935951787 Hartree
130	RY(6)C8	387	0.000101148	2.572565957 Hartree
131	RY(7)C8	388	0.000069580	2.929098095 Hartree
132	RY(8)C8	389	0.000018519	3.172427562 Hartree
133	RY(9)C8	390	0.000011844	1.774128912 Hartree
134	RY(10)C8	391	0.000002103	2.318119323 Hartree
135	RY(1)C9	392	0.003963800	1.217750460 Hartree
136	RY(2)C9	393	0.003114450	0.897943026 Hartree
137	RY(3)C9	394	0.000843802	0.659092714 Hartree
138	RY(4)C9	395	0.000637019	1.164185632 Hartree
139	RY(5)C9	396	0.000180275	1.879917579 Hartree
140	RY(6)C9	397	0.000163292	2.466780935 Hartree
141	RY(7)C9	398	0.000074313	3.082147662 Hartree
142	RY(8)C9	399	0.000020841	3.061045112 Hartree
143	RY(9)C9	400	0.000019815	1.791253814 Hartree
144	RY(10)C9	401	0.000003471	2.318006444 Hartree
145	RY(1)C10	402	0.021321617	0.791246234 Hartree
146	RY(2)C10	403	0.008747772	1.451621663 Hartree
147	RY(3)C10	404	0.003408788	2.124301747 Hartree
148	RY(4)C10	405	0.002421304	2.061106000 Hartree
149	RY(5)C10	406	0.001207924	2.286214980 Hartree
150	RY(6)C10	407	0.001192297	1.813737750 Hartree
151	RY(7)C10	408	0.000430020	2.540113156 Hartree
152	RY(8)C10	409	0.000163500	2.131996963 Hartree
153	RY(9)C10	410	0.000028451	0.701076539 Hartree
154	RY(10)C10	411	0.000009859	2.277195667 Hartree
155	RY(1)O11	412	0.001048409	1.441275327 Hartree
156	RY(2)O11	413	0.000638923	0.990674653 Hartree
157	RY(3)O11	414	0.000524783	1.800815027 Hartree
158	RY(4)O11	415	0.000048562	1.324198624 Hartree
159	RY(5)O11	416	0.000029858	1.720203418 Hartree
160	RY(6)O11	417	0.000014161	2.345551935 Hartree
161	RY(7)O11	418	0.000011578	1.857982731 Hartree
162	RY(8)O11	419	0.000002814	2.901334489 Hartree
163	RY(9)O11	420	0.000001038	2.981972247 Hartree
164	RY(10)O11	421	0.000000148	1.870963563 Hartree
165	RY(1)H12	422	0.003466968	0.643182846 Hartree
166	RY(1)O13	423	0.001651747	1.233756324 Hartree
167	RY(2)O13	424	0.000563095	1.023090648 Hartree
168	RY(3)O13	425	0.000110467	2.487579342 Hartree
169	RY(4)O13	426	0.000077729	1.527486429 Hartree
170	RY(5)O13	427	0.000043689	2.379155972 Hartree
171	RY(6)O13	428	0.000038666	1.828364898 Hartree
172	RY(7)O13	429	0.000021541	2.321947233 Hartree
173	RY(8)O13	430	0.000001652	2.859784021 Hartree
174	RY(9)O13	431	0.000000052	2.013062296 Hartree
175	RY(10)O13	432	0.000000281	1.978995884 Hartree
176	RY(1)H14	433	0.000947435	0.646540418 Hartree
177	RY(1)H15	434	0.002139064	0.643299720 Hartree
178	RY(1)H16	435	0.000937436	0.630033569 Hartree
179	RY(1)H17	436	0.000805360	0.567051735 Hartree
180	RY(1)H18	437	0.000781173	0.566330824 Hartree
181	RY(1)H19	438	0.000803709	0.567298223 Hartree

Quote

GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER

WebMO Job Summary

485060: C9H8O2 trans cinnamic acid, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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