WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₈H₈O₃
Symmetry	CS
Basis	6-31G(d)
RM062X Energy	-535.095074927 Hartree
Dipole Moment	4.8356 Debye
Server	batch (203310)
CPU time	311.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.9053880	0.06355690242
b	0.7773032	0.02592804386
c	0.5540366	0.01848067172

Partial Charges

Atom	Symbol	Charge
1	C	-0.242664
2	O	-0.578371
3	C	0.327708
4	C	-0.252051
5	C	0.014001
6	C	-0.182385
7	C	-0.194208
8	C	0.312735
9	O	-0.666993
10	H	0.453385
11	H	0.185913
12	H	0.198906
13	C	0.218851
14	O	-0.425023
15	H	0.116908
16	H	0.172338
17	H	0.195308
18	H	0.172821
19	H	0.172821

Molecular Orbitals

Display Range		- / 181
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.69576 Hartree
2	-	2	-19.67699 Hartree
3	-	2	-19.63377 Hartree
4	-	2	-10.63285 Hartree
5	-	2	-10.62594 Hartree
6	-	2	-10.62364 Hartree
7	-	2	-10.61943 Hartree
8	-	2	-10.57161 Hartree
9	-	2	-10.55984 Hartree
10	-	2	-10.55819 Hartree
11	-	2	-10.55724 Hartree
12	-	2	-1.22115 Hartree
13	-	2	-1.18617 Hartree
14	-	2	-1.16116 Hartree
15	-	2	-0.96995 Hartree
16	-	2	-0.87053 Hartree
17	-	2	-0.86307 Hartree
18	-	2	-0.80971 Hartree
19	-	2	-0.74088 Hartree
20	-	2	-0.70586 Hartree
21	-	2	-0.66200 Hartree
22	-	2	-0.64693 Hartree
23	-	2	-0.59331 Hartree
24	-	2	-0.58051 Hartree
25	-	2	-0.57132 Hartree
26	-	2	-0.55747 Hartree
27	-	2	-0.53027 Hartree
28	-	2	-0.51336 Hartree
29	-	2	-0.50300 Hartree
30	-	2	-0.50221 Hartree
31	-	2	-0.47266 Hartree
32	-	2	-0.46810 Hartree
33	-	2	-0.46130 Hartree
34	-	2	-0.43037 Hartree
35	-	2	-0.42861 Hartree
36	-	2	-0.41668 Hartree
37	-	2	-0.39480 Hartree
38	-	2	-0.32265 Hartree
39	-	2	-0.30845 Hartree
40	-	2	-0.27185 Hartree
41	-	0	-0.01327 Hartree
42	-	0	0.03238 Hartree
43	-	0	0.10117 Hartree
44	-	0	0.11288 Hartree
45	-	0	0.12812 Hartree
46	-	0	0.16193 Hartree
47	-	0	0.16514 Hartree
48	-	0	0.19062 Hartree
49	-	0	0.19492 Hartree
50	-	0	0.19944 Hartree
51	-	0	0.22050 Hartree
52	-	0	0.22934 Hartree
53	-	0	0.23083 Hartree
54	-	0	0.26312 Hartree
55	-	0	0.28671 Hartree
56	-	0	0.31748 Hartree
57	-	0	0.34048 Hartree
58	-	0	0.38815 Hartree
59	-	0	0.39144 Hartree
60	-	0	0.42731 Hartree
61	-	0	0.44221 Hartree
62	-	0	0.54544 Hartree
63	-	0	0.54685 Hartree
64	-	0	0.55278 Hartree
65	-	0	0.56445 Hartree
66	-	0	0.57621 Hartree
67	-	0	0.57768 Hartree
68	-	0	0.59289 Hartree
69	-	0	0.61057 Hartree
70	-	0	0.61469 Hartree
71	-	0	0.63915 Hartree
72	-	0	0.65152 Hartree
73	-	0	0.66831 Hartree
74	-	0	0.68155 Hartree
75	-	0	0.68852 Hartree
76	-	0	0.69014 Hartree
77	-	0	0.70802 Hartree
78	-	0	0.76321 Hartree
79	-	0	0.76919 Hartree
80	-	0	0.78384 Hartree
81	-	0	0.80553 Hartree
82	-	0	0.83321 Hartree
83	-	0	0.86654 Hartree
84	-	0	0.87618 Hartree
85	-	0	0.88780 Hartree
86	-	0	0.89627 Hartree
87	-	0	0.91378 Hartree
88	-	0	0.91385 Hartree
89	-	0	0.93745 Hartree
90	-	0	0.95808 Hartree
91	-	0	0.97893 Hartree
92	-	0	0.99141 Hartree
93	-	0	1.01163 Hartree
94	-	0	1.01201 Hartree
95	-	0	1.01994 Hartree
96	-	0	1.04592 Hartree
97	-	0	1.05519 Hartree
98	-	0	1.08114 Hartree
99	-	0	1.11665 Hartree
100	-	0	1.12394 Hartree
101	-	0	1.13209 Hartree
102	-	0	1.14800 Hartree
103	-	0	1.16742 Hartree
104	-	0	1.24100 Hartree
105	-	0	1.26968 Hartree
106	-	0	1.27635 Hartree
107	-	0	1.30726 Hartree
108	-	0	1.33109 Hartree
109	-	0	1.36034 Hartree
110	-	0	1.38457 Hartree
111	-	0	1.39462 Hartree
112	-	0	1.40045 Hartree
113	-	0	1.44519 Hartree
114	-	0	1.46604 Hartree
115	-	0	1.47893 Hartree
116	-	0	1.52572 Hartree
117	-	0	1.53899 Hartree
118	-	0	1.54490 Hartree
119	-	0	1.60105 Hartree
120	-	0	1.65659 Hartree
121	-	0	1.70873 Hartree
122	-	0	1.74800 Hartree
123	-	0	1.77386 Hartree
124	-	0	1.78961 Hartree
125	-	0	1.80371 Hartree
126	-	0	1.80789 Hartree
127	-	0	1.82713 Hartree
128	-	0	1.88575 Hartree
129	-	0	1.90537 Hartree
130	-	0	1.92369 Hartree
131	-	0	1.92513 Hartree
132	-	0	1.96973 Hartree
133	-	0	1.99100 Hartree
134	-	0	2.01382 Hartree
135	-	0	2.02286 Hartree
136	-	0	2.05784 Hartree
137	-	0	2.09941 Hartree
138	-	0	2.11505 Hartree
139	-	0	2.12074 Hartree
140	-	0	2.15533 Hartree
141	-	0	2.16037 Hartree
142	-	0	2.17293 Hartree
143	-	0	2.26805 Hartree
144	-	0	2.26878 Hartree
145	-	0	2.30451 Hartree
146	-	0	2.32438 Hartree
147	-	0	2.33788 Hartree
148	-	0	2.34353 Hartree
149	-	0	2.37197 Hartree
150	-	0	2.40954 Hartree
151	-	0	2.45128 Hartree
152	-	0	2.47406 Hartree
153	-	0	2.47994 Hartree
154	-	0	2.57113 Hartree
155	-	0	2.62120 Hartree
156	-	0	2.62521 Hartree
157	-	0	2.63384 Hartree
158	-	0	2.67659 Hartree
159	-	0	2.71067 Hartree
160	-	0	2.71811 Hartree
161	-	0	2.74447 Hartree
162	-	0	2.80967 Hartree
163	-	0	2.85625 Hartree
164	-	0	2.92421 Hartree
165	-	0	2.96749 Hartree
166	-	0	3.01932 Hartree
167	-	0	3.05417 Hartree
168	-	0	3.08457 Hartree
169	-	0	3.26739 Hartree
170	-	0	3.45518 Hartree
171	-	0	3.93993 Hartree
172	-	0	3.96513 Hartree
173	-	0	4.11135 Hartree
174	-	0	4.12196 Hartree
175	-	0	4.19613 Hartree
176	-	0	4.22990 Hartree
177	-	0	4.29401 Hartree
178	-	0	4.36336 Hartree
179	-	0	4.43515 Hartree
180	-	0	4.59328 Hartree
181	-	0	4.97301 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.32177
2	O	-0.56657
3	C	0.25179
4	C	-0.28245
5	C	-0.19292
6	C	-0.19406
7	C	-0.28935
8	C	0.33135
9	O	-0.69887
10	H	0.51582
11	H	0.26268
12	H	0.26716
13	C	0.40345
14	O	-0.53970
15	H	0.14377
16	H	0.24781
17	H	0.23783
18	H	0.21202
19	H	0.21202

Natural Atomic Orbitals

Display Range		- / 181
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994264	-10.619392192 Hartree
2	C1 Val(2s)	1.101077399	-0.255224792 Hartree
3	C1 Ryd(3s)	0.001481290	1.167303518 Hartree
4	C1 Ryd(4s)	0.000026407	4.241902969 Hartree
5	C1 Val(2p)	1.204044967	-0.132838161 Hartree
6	C1 Ryd(3p)	0.003042037	0.808557676 Hartree
7	C1 Val(2p)	0.770248832	-0.059329977 Hartree
8	C1 Ryd(3p)	0.003367744	0.565893786 Hartree
9	C1 Val(2p)	1.231521652	-0.132577715 Hartree
10	C1 Ryd(3p)	0.000337834	0.620228248 Hartree
11	C1 Ryd(3d)	0.000914210	2.010012634 Hartree
12	C1 Ryd(3d)	0.000680268	1.913580843 Hartree
13	C1 Ryd(3d)	0.001984438	2.096304421 Hartree
14	C1 Ryd(3d)	0.001799817	2.251343410 Hartree
15	C1 Ryd(3d)	0.001246478	2.128508126 Hartree
16	O2 Cor(1s)	1.999998514	-19.695731628 Hartree
17	O2 Val(2s)	1.584060152	-0.805240507 Hartree
18	O2 Ryd(3s)	0.000870377	2.324462870 Hartree
19	O2 Ryd(4s)	0.000044245	3.610605665 Hartree
20	O2 Val(2p)	1.529068497	-0.365951142 Hartree
21	O2 Ryd(3p)	0.001658310	1.339048304 Hartree
22	O2 Val(2p)	1.567470571	-0.374023131 Hartree
23	O2 Ryd(3p)	0.001603207	1.524196187 Hartree
24	O2 Val(2p)	1.871259405	-0.406877279 Hartree
25	O2 Ryd(3p)	0.002876446	1.116474865 Hartree
26	O2 Ryd(3d)	0.001441430	2.265572502 Hartree
27	O2 Ryd(3d)	0.001295907	1.972565766 Hartree
28	O2 Ryd(3d)	0.000891893	1.936188401 Hartree
29	O2 Ryd(3d)	0.002512631	2.601139589 Hartree
30	O2 Ryd(3d)	0.001523126	2.220026873 Hartree
31	C3 Cor(1s)	1.999995618	-10.623650531 Hartree
32	C3 Val(2s)	0.831190368	-0.089639179 Hartree
33	C3 Ryd(3s)	0.001148728	1.189424603 Hartree
34	C3 Ryd(4s)	0.000155369	4.068135260 Hartree
35	C3 Val(2p)	0.781883249	0.013844789 Hartree
36	C3 Ryd(3p)	0.006975153	1.040257744 Hartree
37	C3 Val(2p)	1.071460605	-0.047271149 Hartree
38	C3 Ryd(3p)	0.004048602	1.062147433 Hartree
39	C3 Val(2p)	1.044988675	-0.139578409 Hartree
40	C3 Ryd(3p)	0.000800558	0.690440372 Hartree
41	C3 Ryd(3d)	0.000981499	2.502359532 Hartree
42	C3 Ryd(3d)	0.001955813	2.012552997 Hartree
43	C3 Ryd(3d)	0.000564763	1.946877347 Hartree
44	C3 Ryd(3d)	0.001482455	2.534311653 Hartree
45	C3 Ryd(3d)	0.000583078	2.396173516 Hartree
46	C4 Cor(1s)	1.999996818	-10.571575623 Hartree
47	C4 Val(2s)	0.948283118	-0.107311759 Hartree
48	C4 Ryd(3s)	0.000524058	1.509643115 Hartree
49	C4 Ryd(4s)	0.000051968	3.858718974 Hartree
50	C4 Val(2p)	1.079694610	-0.033308973 Hartree
51	C4 Ryd(3p)	0.003187535	0.890376657 Hartree
52	C4 Val(2p)	1.203129091	-0.078347288 Hartree
53	C4 Ryd(3p)	0.003696875	1.195691071 Hartree
54	C4 Val(2p)	1.039868914	-0.132691085 Hartree
55	C4 Ryd(3p)	0.000756937	0.668750499 Hartree
56	C4 Ryd(3d)	0.000788423	2.452034364 Hartree
57	C4 Ryd(3d)	0.000608520	1.957953289 Hartree
58	C4 Ryd(3d)	0.000433282	1.845813885 Hartree
59	C4 Ryd(3d)	0.000679326	2.427187052 Hartree
60	C4 Ryd(3d)	0.000753852	2.320187982 Hartree
61	C5 Cor(1s)	1.999996966	-10.558258051 Hartree
62	C5 Val(2s)	0.908899661	-0.082503477 Hartree
63	C5 Ryd(3s)	0.000854844	1.074160763 Hartree
64	C5 Ryd(4s)	0.000084357	4.294338616 Hartree
65	C5 Val(2p)	1.082163712	-0.031145645 Hartree
66	C5 Ryd(3p)	0.005280619	1.239649791 Hartree
67	C5 Val(2p)	1.107652076	-0.035243207 Hartree
68	C5 Ryd(3p)	0.004452972	1.178357693 Hartree
69	C5 Val(2p)	1.079984663	-0.118162219 Hartree
70	C5 Ryd(3p)	0.000900243	0.740812673 Hartree
71	C5 Ryd(3d)	0.000719427	2.494101111 Hartree
72	C5 Ryd(3d)	0.000452983	1.954797509 Hartree
73	C5 Ryd(3d)	0.000412066	1.961716149 Hartree
74	C5 Ryd(3d)	0.000531639	2.540464040 Hartree
75	C5 Ryd(3d)	0.000530963	2.340172379 Hartree
76	C6 Cor(1s)	1.999996726	-10.559657591 Hartree
77	C6 Val(2s)	0.956504489	-0.096811367 Hartree
78	C6 Ryd(3s)	0.000545477	1.437855710 Hartree
79	C6 Ryd(4s)	0.000037117	3.931329111 Hartree
80	C6 Val(2p)	1.204265813	-0.055906154 Hartree
81	C6 Ryd(3p)	0.005687749	1.186158072 Hartree
82	C6 Val(2p)	1.062118564	-0.006457739 Hartree
83	C6 Ryd(3p)	0.004589407	0.788925450 Hartree
84	C6 Val(2p)	0.956573464	-0.107743114 Hartree
85	C6 Ryd(3p)	0.000521818	0.676003721 Hartree
86	C6 Ryd(3d)	0.000728748	2.439885093 Hartree
87	C6 Ryd(3d)	0.000458223	1.856682398 Hartree
88	C6 Ryd(3d)	0.000545978	1.973626637 Hartree
89	C6 Ryd(3d)	0.000831214	2.409143280 Hartree
90	C6 Ryd(3d)	0.000658909	2.301828652 Hartree
91	C7 Cor(1s)	1.999996691	-10.557277102 Hartree
92	C7 Val(2s)	0.965086804	-0.110630031 Hartree
93	C7 Ryd(3s)	0.000718409	1.310623527 Hartree
94	C7 Ryd(4s)	0.000055704	4.036099502 Hartree
95	C7 Val(2p)	1.055565780	-0.017678299 Hartree
96	C7 Ryd(3p)	0.004549403	0.784055673 Hartree
97	C7 Val(2p)	1.212264210	-0.063056828 Hartree
98	C7 Ryd(3p)	0.004846937	1.182777691 Hartree
99	C7 Val(2p)	1.042256989	-0.119042008 Hartree
100	C7 Ryd(3p)	0.000773978	0.672853197 Hartree
101	C7 Ryd(3d)	0.000594084	2.414593830 Hartree
102	C7 Ryd(3d)	0.000500370	1.978362683 Hartree
103	C7 Ryd(3d)	0.000500497	1.847313677 Hartree
104	C7 Ryd(3d)	0.000907290	2.412105296 Hartree
105	C7 Ryd(3d)	0.000734635	2.308547746 Hartree
106	C8 Cor(1s)	1.999995833	-10.625846467 Hartree
107	C8 Val(2s)	0.837745762	-0.092402891 Hartree
108	C8 Ryd(3s)	0.001291633	1.265001599 Hartree
109	C8 Ryd(4s)	0.000128252	3.973746969 Hartree
110	C8 Val(2p)	0.923215645	-0.015239629 Hartree
111	C8 Ryd(3p)	0.004420284	0.969549058 Hartree
112	C8 Val(2p)	0.924135566	-0.010453660 Hartree
113	C8 Ryd(3p)	0.008223546	1.004912834 Hartree
114	C8 Val(2p)	0.962859578	-0.126377566 Hartree
115	C8 Ryd(3p)	0.000525375	0.691113425 Hartree
116	C8 Ryd(3d)	0.001296567	2.489169592 Hartree
117	C8 Ryd(3d)	0.001678809	1.986746155 Hartree
118	C8 Ryd(3d)	0.001245063	1.976555277 Hartree
119	C8 Ryd(3d)	0.001364540	2.499790688 Hartree
120	C8 Ryd(3d)	0.000524220	2.376724369 Hartree
121	O9 Cor(1s)	1.999998352	-19.676957863 Hartree
122	O9 Val(2s)	1.651850001	-0.822952227 Hartree
123	O9 Ryd(3s)	0.000218137	2.467895245 Hartree
124	O9 Ryd(4s)	0.000040960	3.423474557 Hartree
125	O9 Val(2p)	1.450200163	-0.334466533 Hartree
126	O9 Ryd(3p)	0.001420284	1.358147757 Hartree
127	O9 Val(2p)	1.719558743	-0.390992989 Hartree
128	O9 Ryd(3p)	0.001609686	1.228210605 Hartree
129	O9 Val(2p)	1.861385786	-0.392018070 Hartree
130	O9 Ryd(3p)	0.001901288	1.039148314 Hartree
131	O9 Ryd(3d)	0.003789417	2.591283647 Hartree
132	O9 Ryd(3d)	0.000108217	1.881803442 Hartree
133	O9 Ryd(3d)	0.002888743	1.892547546 Hartree
134	O9 Ryd(3d)	0.001829817	2.157952733 Hartree
135	O9 Ryd(3d)	0.002072426	2.216185239 Hartree
136	H10 Val(1s)	0.482307280	0.189965004 Hartree
137	H10 Ryd(2s)	0.001871695	0.709783466 Hartree
138	H11 Val(1s)	0.736412100	0.136308237 Hartree
139	H11 Ryd(2s)	0.000904096	0.628921025 Hartree
140	H12 Val(1s)	0.731184923	0.148853661 Hartree
141	H12 Ryd(2s)	0.001659110	0.643107744 Hartree
142	C13 Cor(1s)	1.999996692	-10.632815544 Hartree
143	C13 Val(2s)	0.926983175	-0.143814890 Hartree
144	C13 Ryd(3s)	0.007093609	1.177503977 Hartree
145	C13 Ryd(4s)	0.000144690	3.730776500 Hartree
146	C13 Val(2p)	0.806152978	0.061629821 Hartree
147	C13 Ryd(3p)	0.015537311	0.751116128 Hartree
148	C13 Val(2p)	1.087924776	-0.047448517 Hartree
149	C13 Ryd(3p)	0.002482732	0.904676444 Hartree
150	C13 Val(2p)	0.741553575	-0.106989341 Hartree
151	C13 Ryd(3p)	0.000566400	0.609277383 Hartree
152	C13 Ryd(3d)	0.003387540	2.441588097 Hartree
153	C13 Ryd(3d)	0.002136956	2.142994200 Hartree
154	C13 Ryd(3d)	0.000261713	1.837317697 Hartree
155	C13 Ryd(3d)	0.001891142	2.498238787 Hartree
156	C13 Ryd(3d)	0.000436411	2.248982571 Hartree
157	O14 Cor(1s)	1.999998551	-19.633549873 Hartree
158	O14 Val(2s)	1.700792797	-0.757684862 Hartree
159	O14 Ryd(3s)	0.000851198	1.882016925 Hartree
160	O14 Ryd(4s)	0.000032232	3.589522484 Hartree
161	O14 Val(2p)	1.609253832	-0.326737753 Hartree
162	O14 Ryd(3p)	0.000396309	1.292844236 Hartree
163	O14 Val(2p)	1.869765919	-0.331373026 Hartree
164	O14 Ryd(3p)	0.003406386	1.231863499 Hartree
165	O14 Val(2p)	1.340757875	-0.264161813 Hartree
166	O14 Ryd(3p)	0.000481671	1.079379473 Hartree
167	O14 Ryd(3d)	0.003896229	2.222527254 Hartree
168	O14 Ryd(3d)	0.004200195	2.056323008 Hartree
169	O14 Ryd(3d)	0.000205646	1.888546600 Hartree
170	O14 Ryd(3d)	0.004286783	2.444850981 Hartree
171	O14 Ryd(3d)	0.001376337	2.115326758 Hartree
172	H15 Val(1s)	0.853449971	0.049964504 Hartree
173	H15 Ryd(2s)	0.002776273	0.689228045 Hartree
174	H16 Val(1s)	0.750992822	0.101801832 Hartree
175	H16 Ryd(2s)	0.001199989	0.683533143 Hartree
176	H17 Val(1s)	0.761831709	0.098815902 Hartree
177	H17 Ryd(2s)	0.000334562	0.633778424 Hartree
178	H18 Val(1s)	0.786587578	0.071891000 Hartree
179	H18 Ryd(2s)	0.001391542	0.694864369 Hartree
180	H19 Val(1s)	0.786587578	0.071891000 Hartree
181	H19 Ryd(2s)	0.001391542	0.694864369 Hartree

Natural Hybrid Orbitals

Display Range		- / 181
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994264	-10.619392192 Hartree
2	CR(1)O2 s(100.00%)	1.999998514	-19.695731628 Hartree
3	CR(1)C3 s(100.00%)	1.999995618	-10.623650531 Hartree
4	CR(1)C4 s(100.00%)	1.999996818	-10.571575623 Hartree
5	CR(1)C5 s(100.00%)	1.999996966	-10.558258051 Hartree
6	CR(1)C6 s(100.00%)	1.999996726	-10.559657591 Hartree
7	CR(1)C7 s(100.00%)	1.999996691	-10.557277102 Hartree
8	CR(1)C8 s(100.00%)	1.999995833	-10.625846467 Hartree
9	CR(1)O9 s(100.00%)	1.999998352	-19.676957863 Hartree
10	CR(1)C13 s(100.00%)	1.999996692	-10.632815544 Hartree
11	CR(1)O14 s(100.00%)	1.999998551	-19.633549873 Hartree
12	LP(1)O2 s(37.83%)p1.64(62.10%)d0.00(0.07%)	1.959681146	-0.598493411 Hartree
13	LP(2)O2 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.873155876	-0.407987469 Hartree
14	LP(1)O9 s(43.41%)p1.30(56.50%)d0.00(0.09%)	1.978281569	-0.610070773 Hartree
15	LP(2)O9 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.864415594	-0.394502923 Hartree
16	LP(1)O14 s(57.55%)p0.74(42.39%)d0.00(0.06%)	1.983935724	-0.649074209 Hartree
17	LP(2)O14 s(0.01%)p99.99(99.79%)d16.49(0.20%)	1.888054656	-0.334006198 Hartree
18	BD(1)C1(O2) 1s(20.24%)p3.93(79.53%)d0.01(0.23%)	0.625205893	-0.025910743 Hartree
19	BD(1)O2(C1) 2s(29.42%)p2.39(70.45%)d0.00(0.13%)	1.374820547	-0.472836308 Hartree
20	BD(1)C1(H17) 1s(26.31%)p2.80(73.60%)d0.00(0.09%)	1.236278973	-0.167302627 Hartree
21	BD(1)H17(C1) 17s(100.00%)	0.761831269	0.099275247 Hartree
22	BD(1)C1(H18) 1s(26.76%)p2.73(73.15%)d0.00(0.09%)	1.227167449	-0.175133533 Hartree
23	BD(1)H18(C1) 18s(100.00%)	0.786576674	0.074128896 Hartree
24	BD(1)C1(H19) 1s(26.76%)p2.73(73.15%)d0.00(0.09%)	1.227167449	-0.175133533 Hartree
25	BD(1)H19(C1) 19s(100.00%)	0.786576674	0.074128896 Hartree
26	BD(1)O2(C3) 2s(32.69%)p2.05(67.17%)d0.00(0.14%)	1.352064944	-0.471887414 Hartree
27	BD(1)C3(O2) 3s(25.25%)p2.95(74.59%)d0.01(0.16%)	0.665444947	-0.004958629 Hartree
28	BD(1)C3(C4) 3s(39.80%)p1.51(60.16%)d0.00(0.04%)	1.006331445	-0.042119719 Hartree
29	BD(1)C4(C3) 4s(34.72%)p1.88(65.21%)d0.00(0.07%)	0.996100470	-0.029706942 Hartree
30	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.045004667	-0.139369327 Hartree
31	BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.040146377	-0.131825664 Hartree
32	BD(1)C3(C8) 3s(34.77%)p1.87(65.18%)d0.00(0.05%)	1.016827988	-0.062047912 Hartree
33	BD(1)C8(C3) 8s(35.68%)p1.80(64.27%)d0.00(0.05%)	0.995953957	-0.054325685 Hartree
34	BD(1)C4(C5) 4s(36.01%)p1.78(63.93%)d0.00(0.05%)	0.996477115	-0.017701092 Hartree
35	BD(1)C5(C4) 5s(34.20%)p1.92(65.76%)d0.00(0.04%)	0.994727197	-0.022610821 Hartree
36	BD(1)C4(H16) 4s(29.20%)p2.42(70.74%)d0.00(0.06%)	1.241739407	-0.156033738 Hartree
37	BD(1)H16(C4) 16s(100.00%)	0.750987700	0.103302001 Hartree
38	BD(1)C5(C6) 5s(35.03%)p1.85(64.93%)d0.00(0.04%)	1.021610391	-0.026239999 Hartree
39	BD(1)C6(C5) 6s(34.84%)p1.87(65.10%)d0.00(0.06%)	0.975014517	0.003383668 Hartree
40	BD(2)C5(C6) 5s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.080010303	-0.118753766 Hartree
41	BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.956775066	-0.106369136 Hartree
42	BD(1)C5(C13) 5s(30.72%)p2.25(69.24%)d0.00(0.04%)	1.084227782	-0.091405958 Hartree
43	BD(1)C13(C5) 13s(36.81%)p1.72(63.14%)d0.00(0.06%)	0.956924959	-0.042587801 Hartree
44	BD(1)C6(C7) 6s(35.41%)p1.82(64.54%)d0.00(0.06%)	0.988497695	-0.007325568 Hartree
45	BD(1)C7(C6) 7s(36.23%)p1.76(63.71%)d0.00(0.06%)	0.999748644	-0.011517423 Hartree
46	BD(1)C6(H12) 6s(29.69%)p2.37(70.25%)d0.00(0.06%)	1.263548647	-0.138197553 Hartree
47	BD(1)H12(C6) 12s(100.00%)	0.731175129	0.150944510 Hartree
48	BD(1)C7(C8) 7s(33.92%)p1.95(66.01%)d0.00(0.07%)	0.982805363	-0.019798462 Hartree
49	BD(1)C8(C7) 8s(38.08%)p1.62(61.88%)d0.00(0.04%)	1.015252085	-0.042543193 Hartree
50	BD(2)C7(C8) 7s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.042829286	-0.119263999 Hartree
51	BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.962856214	-0.126813630 Hartree
52	BD(1)C7(H11) 7s(29.78%)p2.36(70.17%)d0.00(0.06%)	1.255046684	-0.141579247 Hartree
53	BD(1)H11(C7) 11s(100.00%)	0.736408906	0.137506046 Hartree
54	BD(1)C8(O9) 8s(25.99%)p2.84(73.86%)d0.01(0.14%)	0.678746180	-0.007274841 Hartree
55	BD(1)O9(C8) 9s(34.51%)p1.89(65.32%)d0.00(0.17%)	1.332552102	-0.461504528 Hartree
56	BD(1)O9(H10) 9s(22.03%)p3.53(77.74%)d0.01(0.23%)	1.520108125	-0.476545093 Hartree
57	BD(1)H10(O9) 10s(100.00%)	0.482270495	0.195981476 Hartree
58	BD(1)C13(O14) 13s(31.80%)p2.14(68.05%)d0.00(0.15%)	0.681185328	0.114702586 Hartree
59	BD(1)O14(C13) 14s(42.43%)p1.35(57.22%)d0.01(0.35%)	1.318476803	-0.429000915 Hartree
60	BD(2)C13(O14) 13s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.743056951	-0.103965463 Hartree
61	BD(2)O14(C13) 14s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.345186911	-0.264653445 Hartree
62	BD(1)C13(H15) 13s(31.50%)p2.17(68.42%)d0.00(0.09%)	1.193963854	-0.155939811 Hartree
63	BD(1)H15(C13) 15s(100.00%)	0.853349998	0.055747505 Hartree
64	RY(1)C1 s(18.58%)p3.16(58.68%)d1.22(22.74%)	0.002309701	1.175182127 Hartree
65	RY(2)C1 s(2.88%)p33.13(95.43%)d0.59(1.69%)	0.001608171	0.720257300 Hartree
66	RY(3)C1 s(0.00%)p1.00(5.54%)d17.06(94.46%)	0.001426725	1.976713061 Hartree
67	RY(4)C1 s(9.79%)p1.40(13.69%)d7.82(76.52%)	0.000297764	1.842570257 Hartree
68	RY(5)C1 s(0.00%)p1.00(92.50%)d0.08(7.50%)	0.000280459	0.694932472 Hartree
69	RY(6)C1 s(12.95%)p0.10(1.26%)d6.63(85.79%)	0.000023564	2.261758736 Hartree
70	RY(7)C1 s(57.38%)p0.11(6.53%)d0.63(36.09%)	0.000003894	2.830713035 Hartree
71	RY(8)C1 s(45.79%)p0.38(17.44%)d0.80(36.77%)	0.000002123	1.392185464 Hartree
72	RY(9)C1 s(0.00%)p1.00(2.08%)d47.00(97.92%)	0.000000931	1.951831154 Hartree
73	RY(10)C1 s(52.56%)p0.14(7.42%)d0.76(40.02%)	0.000000278	2.921001816 Hartree
74	RY(1)O2 s(0.00%)p1.00(97.50%)d0.03(2.50%)	0.002949423	1.109070261 Hartree
75	RY(2)O2 s(20.51%)p3.49(71.62%)d0.38(7.87%)	0.002765339	1.245841656 Hartree
76	RY(3)O2 s(14.50%)p4.96(71.98%)d0.93(13.52%)	0.000590999	1.880390855 Hartree
77	RY(4)O2 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000209414	2.000121859 Hartree
78	RY(5)O2 s(65.18%)p0.49(31.94%)d0.04(2.88%)	0.000181739	2.306491737 Hartree
79	RY(6)O2 s(8.52%)p1.55(13.22%)d9.19(78.26%)	0.000082034	2.286403594 Hartree
80	RY(7)O2 s(56.96%)p0.00(0.28%)d0.75(42.76%)	0.000035367	3.009204936 Hartree
81	RY(8)O2 s(22.21%)p0.31(6.78%)d3.20(71.02%)	0.000017050	2.635360770 Hartree
82	RY(9)O2 s(12.17%)p0.37(4.48%)d6.85(83.35%)	0.000013381	2.519360796 Hartree
83	RY(10)O2 s(0.00%)p1.00(2.45%)d39.86(97.55%)	0.000008938	1.917147102 Hartree
84	RY(1)C3 s(1.81%)p53.14(96.41%)d0.98(1.78%)	0.005777136	1.038429425 Hartree
85	RY(2)C3 s(0.55%)p99.99(83.94%)d28.34(15.51%)	0.003913946	1.323475178 Hartree
86	RY(3)C3 s(0.00%)p1.00(4.75%)d20.07(95.25%)	0.002076625	1.947905238 Hartree
87	RY(4)C3 s(55.56%)p0.05(2.54%)d0.75(41.90%)	0.001149745	1.813165548 Hartree
88	RY(5)C3 s(0.00%)p1.00(51.03%)d0.96(48.97%)	0.000764434	1.321818711 Hartree
89	RY(6)C3 s(0.00%)p1.00(44.27%)d1.26(55.73%)	0.000464082	1.379937685 Hartree
90	RY(7)C3 s(51.42%)p0.00(0.24%)d0.94(48.35%)	0.000265953	1.962377422 Hartree
91	RY(8)C3 s(15.07%)p0.87(13.08%)d4.77(71.85%)	0.000129500	2.461898732 Hartree
92	RY(9)C3 s(75.18%)p0.05(3.64%)d0.28(21.18%)	0.000063232	3.794891501 Hartree
93	RY(10)C3 s(0.60%)p0.36(0.22%)d99.99(99.18%)	0.000005213	2.384632655 Hartree
94	RY(1)C4 s(0.39%)p99.99(93.12%)d16.88(6.50%)	0.003649973	1.276014714 Hartree
95	RY(2)C4 s(1.06%)p92.27(97.80%)d1.08(1.14%)	0.002511998	0.930158544 Hartree
96	RY(3)C4 s(0.00%)p1.00(49.06%)d1.04(50.94%)	0.000880002	1.330554177 Hartree
97	RY(4)C4 s(0.00%)p1.00(48.72%)d1.05(51.28%)	0.000620352	1.312841302 Hartree
98	RY(5)C4 s(92.61%)p0.02(2.08%)d0.06(5.32%)	0.000202942	1.236647127 Hartree
99	RY(6)C4 s(11.99%)p0.05(0.65%)d7.29(87.36%)	0.000047262	2.471673968 Hartree
100	RY(7)C4 s(79.87%)p0.02(1.72%)d0.23(18.40%)	0.000034596	3.733969922 Hartree
101	RY(8)C4 s(0.00%)p1.00(2.28%)d42.92(97.72%)	0.000020920	1.828256773 Hartree
102	RY(9)C4 s(12.92%)p0.36(4.64%)d6.38(82.44%)	0.000019830	2.623169321 Hartree
103	RY(10)C4 s(1.23%)p0.10(0.12%)d80.37(98.65%)	0.000005263	2.366679372 Hartree
104	RY(1)C5 s(3.32%)p28.07(93.27%)d1.02(3.41%)	0.005368902	1.339666748 Hartree
105	RY(2)C5 s(0.11%)p99.99(95.75%)d36.25(4.13%)	0.004404472	1.242551512 Hartree
106	RY(3)C5 s(0.00%)p1.00(75.33%)d0.33(24.67%)	0.000867438	1.046972371 Hartree
107	RY(4)C5 s(0.00%)p1.00(24.68%)d3.05(75.32%)	0.000658225	1.677127020 Hartree
108	RY(5)C5 s(84.98%)p0.02(1.45%)d0.16(13.57%)	0.000606201	1.286432128 Hartree
109	RY(6)C5 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000213988	1.933818487 Hartree
110	RY(7)C5 s(44.67%)p0.05(2.32%)d1.19(53.01%)	0.000105284	3.263765626 Hartree
111	RY(8)C5 s(35.68%)p0.07(2.46%)d1.73(61.86%)	0.000084856	2.770412559 Hartree
112	RY(9)C5 s(31.17%)p0.15(4.79%)d2.05(64.04%)	0.000030021	2.892048637 Hartree
113	RY(10)C5 s(0.12%)p0.33(0.04%)d99.99(99.85%)	0.000005164	2.357731632 Hartree
114	RY(1)C6 s(0.09%)p99.99(95.67%)d47.78(4.24%)	0.005340310	1.219226650 Hartree
115	RY(2)C6 s(0.28%)p99.99(97.00%)d9.76(2.72%)	0.003301026	0.877706845 Hartree
116	RY(3)C6 s(0.00%)p1.00(32.82%)d2.05(67.18%)	0.000912224	1.548165398 Hartree
117	RY(4)C6 s(0.00%)p1.00(60.42%)d0.66(39.58%)	0.000409898	1.156710761 Hartree
118	RY(5)C6 s(72.55%)p0.01(0.92%)d0.37(26.53%)	0.000132409	1.464669438 Hartree
119	RY(6)C6 s(25.49%)p0.03(0.75%)d2.89(73.76%)	0.000077821	2.115783924 Hartree
120	RY(7)C6 s(93.58%)p0.01(0.53%)d0.06(5.89%)	0.000027440	4.017655122 Hartree
121	RY(8)C6 s(5.70%)p0.90(5.13%)d15.65(89.18%)	0.000021792	2.406700837 Hartree
122	RY(9)C6 s(2.37%)p0.05(0.11%)d41.11(97.52%)	0.000005829	2.376346746 Hartree
123	RY(10)C6 s(0.00%)p1.00(6.82%)d13.67(93.18%)	0.000002295	1.800062618 Hartree
124	RY(1)C7 s(0.07%)p99.99(94.36%)d82.81(5.58%)	0.004335985	1.263784444 Hartree
125	RY(2)C7 s(0.07%)p99.99(97.80%)d30.19(2.13%)	0.002933880	0.837975419 Hartree
126	RY(3)C7 s(0.00%)p1.00(97.04%)d0.03(2.96%)	0.000617681	0.701500104 Hartree
127	RY(4)C7 s(0.00%)p1.00(1.99%)d49.17(98.01%)	0.000556357	1.955220763 Hartree
128	RY(5)C7 s(98.33%)p0.00(0.16%)d0.02(1.51%)	0.000322229	1.147293941 Hartree
129	RY(6)C7 s(3.95%)p0.53(2.10%)d23.76(93.95%)	0.000085867	2.416673680 Hartree
130	RY(7)C7 s(92.88%)p0.00(0.03%)d0.08(7.09%)	0.000035405	4.098184220 Hartree
131	RY(8)C7 s(0.00%)p1.00(1.02%)d97.14(98.98%)	0.000028509	1.842030682 Hartree
132	RY(9)C7 s(4.63%)p0.88(4.06%)d19.72(91.31%)	0.000006240	2.248077978 Hartree
133	RY(10)C7 s(0.14%)p11.60(1.60%)d99.99(98.26%)	0.000002960	2.418343557 Hartree
134	RY(1)C8 s(2.25%)p42.84(96.24%)d0.67(1.51%)	0.006328527	0.982794734 Hartree
135	RY(2)C8 s(0.59%)p99.99(93.17%)d10.67(6.25%)	0.003867545	1.094254543 Hartree
136	RY(3)C8 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.002460774	2.007965475 Hartree
137	RY(4)C8 s(39.01%)p0.04(1.44%)d1.53(59.55%)	0.001425229	2.050322544 Hartree
138	RY(5)C8 s(0.00%)p1.00(9.34%)d9.70(90.66%)	0.000692015	1.834035228 Hartree
139	RY(6)C8 s(27.49%)p0.23(6.39%)d2.41(66.12%)	0.000558672	2.062770546 Hartree
140	RY(7)C8 s(0.00%)p1.00(90.66%)d0.10(9.34%)	0.000299822	0.812850216 Hartree
141	RY(8)C8 s(41.93%)p0.03(1.23%)d1.36(56.84%)	0.000162459	2.030942057 Hartree
142	RY(9)C8 s(87.90%)p0.02(1.43%)d0.12(10.67%)	0.000047759	3.966701070 Hartree
143	RY(10)C8 s(1.08%)p0.08(0.09%)d91.84(98.83%)	0.000003603	2.377157154 Hartree
144	RY(1)O9 s(0.00%)p1.00(93.29%)d0.07(6.71%)	0.001851857	1.056588647 Hartree
145	RY(2)O9 s(3.65%)p25.17(91.81%)d1.24(4.54%)	0.001447183	1.256907656 Hartree
146	RY(3)O9 s(28.28%)p2.40(67.79%)d0.14(3.93%)	0.000102625	1.654485871 Hartree
147	RY(4)O9 s(33.04%)p0.24(7.90%)d1.79(59.06%)	0.000045351	2.364298670 Hartree
148	RY(5)O9 s(48.46%)p0.58(27.88%)d0.49(23.67%)	0.000033012	1.754781602 Hartree
149	RY(6)O9 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000013469	1.813008378 Hartree
150	RY(7)O9 s(31.37%)p0.10(3.00%)d2.09(65.63%)	0.000013719	2.752550429 Hartree
151	RY(8)O9 s(33.38%)p0.05(1.60%)d1.95(65.02%)	0.000004250	2.748892113 Hartree
152	RY(9)O9 s(0.00%)p1.00(6.70%)d13.93(93.30%)	0.000003114	1.946387130 Hartree
153	RY(10)O9 s(21.88%)p0.02(0.46%)d3.55(77.66%)	0.000001697	2.910942085 Hartree
154	RY(1)H10 s(100.00%)	0.001908479	0.703766994 Hartree
155	RY(1)H11 s(100.00%)	0.000907291	0.627723217 Hartree
156	RY(1)H12 s(100.00%)	0.001668903	0.641016895 Hartree
157	RY(1)C13 s(14.27%)p5.92(84.46%)d0.09(1.27%)	0.012674767	0.844341777 Hartree
158	RY(2)C13 s(25.52%)p0.13(3.35%)d2.79(71.13%)	0.004963108	2.083111258 Hartree
159	RY(3)C13 s(13.28%)p5.79(76.83%)d0.75(9.89%)	0.002008447	1.078354360 Hartree
160	RY(4)C13 s(0.00%)p1.00(6.08%)d15.45(93.92%)	0.001338582	2.020317084 Hartree
161	RY(5)C13 s(43.10%)p0.67(28.72%)d0.65(28.17%)	0.000256646	1.371945927 Hartree
162	RY(6)C13 s(0.00%)p1.00(92.52%)d0.08(7.48%)	0.000115707	0.722253886 Hartree
163	RY(7)C13 s(92.68%)p0.01(1.19%)d0.07(6.13%)	0.000053791	3.769821270 Hartree
164	RY(8)C13 s(0.00%)p1.00(1.67%)d58.97(98.33%)	0.000007403	1.843994433 Hartree
165	RY(9)C13 s(5.51%)p0.78(4.29%)d16.38(90.20%)	0.000002010	2.356800701 Hartree
166	RY(10)C13 s(5.54%)p0.28(1.55%)d16.79(92.92%)	0.000001455	2.202698651 Hartree
167	RY(1)O14 s(0.89%)p99.99(98.70%)d0.46(0.41%)	0.003267331	1.235511440 Hartree
168	RY(2)O14 s(0.00%)p1.00(96.91%)d0.03(3.09%)	0.000456193	1.084736416 Hartree
169	RY(3)O14 s(53.65%)p0.49(26.13%)d0.38(20.22%)	0.000272933	1.868540644 Hartree
170	RY(4)O14 s(59.23%)p0.13(7.41%)d0.56(33.36%)	0.000027614	2.674918819 Hartree
171	RY(5)O14 s(46.59%)p0.86(40.04%)d0.29(13.37%)	0.000018189	1.633823948 Hartree
172	RY(6)O14 s(15.63%)p0.80(12.52%)d4.60(71.85%)	0.000003555	2.145921114 Hartree
173	RY(7)O14 s(0.00%)p1.00(3.23%)d29.99(96.77%)	0.000002189	1.961613231 Hartree
174	RY(8)O14 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000000095	1.978391066 Hartree
175	RY(9)O14 s(21.77%)p0.72(15.69%)d2.87(62.54%)	0.000000799	3.252717171 Hartree
176	RY(10)O14 s(2.24%)p0.05(0.11%)d43.50(97.64%)	0.000000419	1.963804681 Hartree
177	RY(1)H15 s(100.00%)	0.002876246	0.683445044 Hartree
178	RY(1)H16 s(100.00%)	0.001205112	0.682032974 Hartree
179	RY(1)H17 s(100.00%)	0.000335002	0.633319079 Hartree
180	RY(1)H18 s(100.00%)	0.001402446	0.692626472 Hartree
181	RY(1)H19 s(100.00%)	0.001402446	0.692626472 Hartree

Natural Bond Orbitals

Display Range		- / 181
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1860	1.999994264	-10.619392192 Hartree
2	CR(1)O2	1861	1.999998514	-19.695731628 Hartree
3	CR(1)C3	1862	1.999995618	-10.623650531 Hartree
4	CR(1)C4	1863	1.999996818	-10.571575623 Hartree
5	CR(1)C5	1864	1.999996966	-10.558258051 Hartree
6	CR(1)C6	1865	1.999996726	-10.559657591 Hartree
7	CR(1)C7	1866	1.999996691	-10.557277102 Hartree
8	CR(1)C8	1867	1.999995833	-10.625846467 Hartree
9	CR(1)O9	1868	1.999998352	-19.676957863 Hartree
10	CR(1)C13	1869	1.999996692	-10.632815544 Hartree
11	CR(1)O14	1870	1.999998551	-19.633549873 Hartree
12	LP(1)O2	1871	1.959681146	-0.598493411 Hartree
13	LP(2)O2	1872	1.873155876	-0.407987469 Hartree
14	LP(1)O9	1873	1.978281569	-0.610070773 Hartree
15	LP(2)O9	1874	1.864415594	-0.394502923 Hartree
16	LP(1)O14	1875	1.983935724	-0.649074209 Hartree
17	LP(2)O14	1876	1.888054656	-0.334006198 Hartree
18	BD(1)C1-O2	1877, 1878	1.992846665	-0.847891310 Hartree
19	BD(1)C1-H17	1879, 1880	1.991195218	-0.589205210 Hartree
20	BD(1)C1-H18	1881, 1882	1.996083477	-0.590660848 Hartree
21	BD(1)C1-H19	1883, 1884	1.996083477	-0.590660848 Hartree
22	BD(1)O2-C3	1885, 1886	1.990937333	-0.900116377 Hartree
23	BD(1)C3-C4	1887, 1888	1.978781790	-0.704326346 Hartree
24	BD(2)C3-C4	1889, 1890	1.714907685	-0.320447008 Hartree
25	BD(1)C3-C8	1891, 1892	1.975301327	-0.705147518 Hartree
26	BD(1)C4-C5	1893, 1894	1.971091913	-0.670012356 Hartree
27	BD(1)C4-H16	1895, 1896	1.977721910	-0.577603924 Hartree
28	BD(1)C5-C6	1897, 1898	1.974627440	-0.665821609 Hartree
29	BD(2)C5-C6	1899, 1900	1.654335551	-0.290357697 Hartree
30	BD(1)C5-C13	1901, 1902	1.982809737	-0.656487163 Hartree
31	BD(1)C6-C7	1903, 1904	1.977188537	-0.669200159 Hartree
32	BD(1)C6-H12	1905, 1906	1.980609693	-0.553444569 Hartree
33	BD(1)C7-C8	1907, 1908	1.976148256	-0.691352155 Hartree
34	BD(2)C7-C8	1909, 1910	1.639295632	-0.302357389 Hartree
35	BD(1)C7-H11	1911, 1912	1.979613482	-0.559721704 Hartree
36	BD(1)C8-O9	1913, 1914	1.994364947	-0.913579059 Hartree
37	BD(1)O9-H10	1915, 1916	1.987720762	-0.782038571 Hartree
38	BD(1)C13-O14	1917, 1918	1.996976860	-1.010674990 Hartree
39	BD(2)C13-O14	1919, 1920	1.983548391	-0.442542277 Hartree
40	BD(1)C13-H15	1921, 1922	1.988512701	-0.580287996 Hartree
41	BD*(1)C1-O2		0.007179775	0.349144259 Hartree
42	BD*(1)C1-H17		0.006915024	0.521177830 Hartree
43	BD*(1)C1-H18		0.017660646	0.489656211 Hartree
44	BD*(1)C1-H19		0.017660646	0.489656211 Hartree
45	BD*(1)O2-C3		0.026572559	0.423270334 Hartree
46	BD*(1)C3-C4		0.023650124	0.632499684 Hartree
47	BD*(2)C3-C4		0.370243359	0.049252017 Hartree
48	BD*(1)C3-C8		0.037480618	0.588773922 Hartree
49	BD*(1)C4-C5		0.020112399	0.629700443 Hartree
50	BD*(1)C4-H16		0.015005197	0.524872188 Hartree
51	BD*(1)C5-C6		0.021997467	0.642965278 Hartree
52	BD*(2)C5-C6		0.382449818	0.065234796 Hartree
53	BD*(1)C5-C13		0.058343004	0.522493404 Hartree
54	BD*(1)C6-C7		0.011057802	0.650357168 Hartree
55	BD*(1)C6-H12		0.014114083	0.566191526 Hartree
56	BD*(1)C7-C8		0.021909192	0.629010500 Hartree
57	BD*(2)C7-C8		0.366389869	0.056279760 Hartree
58	BD*(1)C7-H11		0.011842108	0.555648504 Hartree
59	BD*(1)C8-O9		0.016933336	0.444799690 Hartree
60	BD*(1)O9-H10		0.014657858	0.501474954 Hartree
61	BD*(1)C13-O14		0.002685271	0.696376662 Hartree
62	BD*(2)C13-O14		0.104695472	0.073923369 Hartree
63	BD*(1)C13-H15		0.058801151	0.480095689 Hartree
64	RY(1)C1	1923	0.002309701	1.175182127 Hartree
65	RY(2)C1	1924	0.001608171	0.720257300 Hartree
66	RY(3)C1	1925	0.001426725	1.976713061 Hartree
67	RY(4)C1	1926	0.000297764	1.842570257 Hartree
68	RY(5)C1	1927	0.000280459	0.694932472 Hartree
69	RY(6)C1	1928	0.000023564	2.261758736 Hartree
70	RY(7)C1	1929	0.000003894	2.830713035 Hartree
71	RY(8)C1	1930	0.000002123	1.392185464 Hartree
72	RY(9)C1	1931	0.000000931	1.951831154 Hartree
73	RY(10)C1	1932	0.000000278	2.921001816 Hartree
74	RY(1)O2	1933	0.002949423	1.109070261 Hartree
75	RY(2)O2	1934	0.002765339	1.245841656 Hartree
76	RY(3)O2	1935	0.000590999	1.880390855 Hartree
77	RY(4)O2	1936	0.000209414	2.000121859 Hartree
78	RY(5)O2	1937	0.000181739	2.306491737 Hartree
79	RY(6)O2	1938	0.000082034	2.286403594 Hartree
80	RY(7)O2	1939	0.000035367	3.009204936 Hartree
81	RY(8)O2	1940	0.000017050	2.635360770 Hartree
82	RY(9)O2	1941	0.000013381	2.519360796 Hartree
83	RY(10)O2	1942	0.000008938	1.917147102 Hartree
84	RY(1)C3	1943	0.005777136	1.038429425 Hartree
85	RY(2)C3	1944	0.003913946	1.323475178 Hartree
86	RY(3)C3	1945	0.002076625	1.947905238 Hartree
87	RY(4)C3	1946	0.001149745	1.813165548 Hartree
88	RY(5)C3	1947	0.000764434	1.321818711 Hartree
89	RY(6)C3	1948	0.000464082	1.379937685 Hartree
90	RY(7)C3	1949	0.000265953	1.962377422 Hartree
91	RY(8)C3	1950	0.000129500	2.461898732 Hartree
92	RY(9)C3	1951	0.000063232	3.794891501 Hartree
93	RY(10)C3	1952	0.000005213	2.384632655 Hartree
94	RY(1)C4	1953	0.003649973	1.276014714 Hartree
95	RY(2)C4	1954	0.002511998	0.930158544 Hartree
96	RY(3)C4	1955	0.000880002	1.330554177 Hartree
97	RY(4)C4	1956	0.000620352	1.312841302 Hartree
98	RY(5)C4	1957	0.000202942	1.236647127 Hartree
99	RY(6)C4	1958	0.000047262	2.471673968 Hartree
100	RY(7)C4	1959	0.000034596	3.733969922 Hartree
101	RY(8)C4	1960	0.000020920	1.828256773 Hartree
102	RY(9)C4	1961	0.000019830	2.623169321 Hartree
103	RY(10)C4	1962	0.000005263	2.366679372 Hartree
104	RY(1)C5	1963	0.005368902	1.339666748 Hartree
105	RY(2)C5	1964	0.004404472	1.242551512 Hartree
106	RY(3)C5	1965	0.000867438	1.046972371 Hartree
107	RY(4)C5	1966	0.000658225	1.677127020 Hartree
108	RY(5)C5	1967	0.000606201	1.286432128 Hartree
109	RY(6)C5	1968	0.000213988	1.933818487 Hartree
110	RY(7)C5	1969	0.000105284	3.263765626 Hartree
111	RY(8)C5	1970	0.000084856	2.770412559 Hartree
112	RY(9)C5	1971	0.000030021	2.892048637 Hartree
113	RY(10)C5	1972	0.000005164	2.357731632 Hartree
114	RY(1)C6	1973	0.005340310	1.219226650 Hartree
115	RY(2)C6	1974	0.003301026	0.877706845 Hartree
116	RY(3)C6	1975	0.000912224	1.548165398 Hartree
117	RY(4)C6	1976	0.000409898	1.156710761 Hartree
118	RY(5)C6	1977	0.000132409	1.464669438 Hartree
119	RY(6)C6	1978	0.000077821	2.115783924 Hartree
120	RY(7)C6	1979	0.000027440	4.017655122 Hartree
121	RY(8)C6	1980	0.000021792	2.406700837 Hartree
122	RY(9)C6	1981	0.000005829	2.376346746 Hartree
123	RY(10)C6	1982	0.000002295	1.800062618 Hartree
124	RY(1)C7	1983	0.004335985	1.263784444 Hartree
125	RY(2)C7	1984	0.002933880	0.837975419 Hartree
126	RY(3)C7	1985	0.000617681	0.701500104 Hartree
127	RY(4)C7	1986	0.000556357	1.955220763 Hartree
128	RY(5)C7	1987	0.000322229	1.147293941 Hartree
129	RY(6)C7	1988	0.000085867	2.416673680 Hartree
130	RY(7)C7	1989	0.000035405	4.098184220 Hartree
131	RY(8)C7	1990	0.000028509	1.842030682 Hartree
132	RY(9)C7	1991	0.000006240	2.248077978 Hartree
133	RY(10)C7	1992	0.000002960	2.418343557 Hartree
134	RY(1)C8	1993	0.006328527	0.982794734 Hartree
135	RY(2)C8	1994	0.003867545	1.094254543 Hartree
136	RY(3)C8	1995	0.002460774	2.007965475 Hartree
137	RY(4)C8	1996	0.001425229	2.050322544 Hartree
138	RY(5)C8	1997	0.000692015	1.834035228 Hartree
139	RY(6)C8	1998	0.000558672	2.062770546 Hartree
140	RY(7)C8	1999	0.000299822	0.812850216 Hartree
141	RY(8)C8	2000	0.000162459	2.030942057 Hartree
142	RY(9)C8	2001	0.000047759	3.966701070 Hartree
143	RY(10)C8	2002	0.000003603	2.377157154 Hartree
144	RY(1)O9	2003	0.001851857	1.056588647 Hartree
145	RY(2)O9	2004	0.001447183	1.256907656 Hartree
146	RY(3)O9	2005	0.000102625	1.654485871 Hartree
147	RY(4)O9	2006	0.000045351	2.364298670 Hartree
148	RY(5)O9	2007	0.000033012	1.754781602 Hartree
149	RY(6)O9	2008	0.000013469	1.813008378 Hartree
150	RY(7)O9	2009	0.000013719	2.752550429 Hartree
151	RY(8)O9	2010	0.000004250	2.748892113 Hartree
152	RY(9)O9	2011	0.000003114	1.946387130 Hartree
153	RY(10)O9	2012	0.000001697	2.910942085 Hartree
154	RY(1)H10	2013	0.001908479	0.703766994 Hartree
155	RY(1)H11	2014	0.000907291	0.627723217 Hartree
156	RY(1)H12	2015	0.001668903	0.641016895 Hartree
157	RY(1)C13	2016	0.012674767	0.844341777 Hartree
158	RY(2)C13	2017	0.004963108	2.083111258 Hartree
159	RY(3)C13	2018	0.002008447	1.078354360 Hartree
160	RY(4)C13	2019	0.001338582	2.020317084 Hartree
161	RY(5)C13	2020	0.000256646	1.371945927 Hartree
162	RY(6)C13	2021	0.000115707	0.722253886 Hartree
163	RY(7)C13	2022	0.000053791	3.769821270 Hartree
164	RY(8)C13	2023	0.000007403	1.843994433 Hartree
165	RY(9)C13	2024	0.000002010	2.356800701 Hartree
166	RY(10)C13	2025	0.000001455	2.202698651 Hartree
167	RY(1)O14	2026	0.003267331	1.235511440 Hartree
168	RY(2)O14	2027	0.000456193	1.084736416 Hartree
169	RY(3)O14	2028	0.000272933	1.868540644 Hartree
170	RY(4)O14	2029	0.000027614	2.674918819 Hartree
171	RY(5)O14	2030	0.000018189	1.633823948 Hartree
172	RY(6)O14	2031	0.000003555	2.145921114 Hartree
173	RY(7)O14	2032	0.000002189	1.961613231 Hartree
174	RY(8)O14	2033	0.000000095	1.978391066 Hartree
175	RY(9)O14	2034	0.000000799	3.252717171 Hartree
176	RY(10)O14	2035	0.000000419	1.963804681 Hartree
177	RY(1)H15	2036	0.002876246	0.683445044 Hartree
178	RY(1)H16	2037	0.001205112	0.682032974 Hartree
179	RY(1)H17	2038	0.000335002	0.633319079 Hartree
180	RY(1)H18	2039	0.001402446	0.692626472 Hartree
181	RY(1)H19	2040	0.001402446	0.692626472 Hartree

Quote

"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL

WebMO Job Summary

200921: Vanillin, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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