WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₈H₈O₃
Symmetry	C1
Basis	6-31G(d)
RM062X Energy	-535.096603411 Hartree
Dipole Moment	2.6722 Debye
Server	batch (270862)
CPU time	498 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.6843972	0.05618544280
b	1.0104691	0.03370562111
c	0.6541257	0.02181928473

Partial Charges

Atom	Symbol	Charge
1	C	-0.243170
2	O	-0.536639
3	C	0.317148
4	C	0.280330
5	C	-0.009158
6	C	-0.199658
7	C	-0.178052
8	C	-0.187837
9	H	0.182444
10	H	0.173375
11	H	0.172555
12	C	0.228774
13	O	-0.479290
14	H	0.152726
15	O	-0.669923
16	H	0.474146
17	H	0.180313
18	H	0.151655
19	H	0.190263

Molecular Orbitals

Display Range		- / 181
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.67170 Hartree
2	-	2	-19.66088 Hartree
3	-	2	-19.65781 Hartree
4	-	2	-10.65570 Hartree
5	-	2	-10.63264 Hartree
6	-	2	-10.61060 Hartree
7	-	2	-10.58866 Hartree
8	-	2	-10.57215 Hartree
9	-	2	-10.56869 Hartree
10	-	2	-10.56664 Hartree
11	-	2	-10.56006 Hartree
12	-	2	-1.20495 Hartree
13	-	2	-1.18219 Hartree
14	-	2	-1.16844 Hartree
15	-	2	-0.97024 Hartree
16	-	2	-0.87604 Hartree
17	-	2	-0.85039 Hartree
18	-	2	-0.78467 Hartree
19	-	2	-0.75446 Hartree
20	-	2	-0.69814 Hartree
21	-	2	-0.68942 Hartree
22	-	2	-0.61148 Hartree
23	-	2	-0.60652 Hartree
24	-	2	-0.57238 Hartree
25	-	2	-0.54862 Hartree
26	-	2	-0.54601 Hartree
27	-	2	-0.54159 Hartree
28	-	2	-0.52454 Hartree
29	-	2	-0.50820 Hartree
30	-	2	-0.49898 Hartree
31	-	2	-0.48208 Hartree
32	-	2	-0.46480 Hartree
33	-	2	-0.44792 Hartree
34	-	2	-0.43972 Hartree
35	-	2	-0.42051 Hartree
36	-	2	-0.40476 Hartree
37	-	2	-0.36067 Hartree
38	-	2	-0.33841 Hartree
39	-	2	-0.31172 Hartree
40	-	2	-0.27895 Hartree
41	-	0	-0.03202 Hartree
42	-	0	0.03565 Hartree
43	-	0	0.08138 Hartree
44	-	0	0.12899 Hartree
45	-	0	0.14868 Hartree
46	-	0	0.16966 Hartree
47	-	0	0.18614 Hartree
48	-	0	0.19491 Hartree
49	-	0	0.20619 Hartree
50	-	0	0.21330 Hartree
51	-	0	0.22689 Hartree
52	-	0	0.23000 Hartree
53	-	0	0.24263 Hartree
54	-	0	0.26629 Hartree
55	-	0	0.29986 Hartree
56	-	0	0.32355 Hartree
57	-	0	0.34943 Hartree
58	-	0	0.37180 Hartree
59	-	0	0.40404 Hartree
60	-	0	0.43203 Hartree
61	-	0	0.44490 Hartree
62	-	0	0.52301 Hartree
63	-	0	0.54279 Hartree
64	-	0	0.55489 Hartree
65	-	0	0.57031 Hartree
66	-	0	0.57870 Hartree
67	-	0	0.58156 Hartree
68	-	0	0.60190 Hartree
69	-	0	0.60743 Hartree
70	-	0	0.61829 Hartree
71	-	0	0.62837 Hartree
72	-	0	0.64470 Hartree
73	-	0	0.65312 Hartree
74	-	0	0.67823 Hartree
75	-	0	0.68187 Hartree
76	-	0	0.68523 Hartree
77	-	0	0.71374 Hartree
78	-	0	0.72807 Hartree
79	-	0	0.74359 Hartree
80	-	0	0.78010 Hartree
81	-	0	0.81755 Hartree
82	-	0	0.84596 Hartree
83	-	0	0.85849 Hartree
84	-	0	0.87404 Hartree
85	-	0	0.88520 Hartree
86	-	0	0.90496 Hartree
87	-	0	0.92266 Hartree
88	-	0	0.93348 Hartree
89	-	0	0.93831 Hartree
90	-	0	0.95151 Hartree
91	-	0	0.98179 Hartree
92	-	0	0.99192 Hartree
93	-	0	1.00346 Hartree
94	-	0	1.00938 Hartree
95	-	0	1.04585 Hartree
96	-	0	1.06704 Hartree
97	-	0	1.07180 Hartree
98	-	0	1.09701 Hartree
99	-	0	1.11496 Hartree
100	-	0	1.13260 Hartree
101	-	0	1.14578 Hartree
102	-	0	1.15393 Hartree
103	-	0	1.18742 Hartree
104	-	0	1.24926 Hartree
105	-	0	1.25861 Hartree
106	-	0	1.27280 Hartree
107	-	0	1.31962 Hartree
108	-	0	1.34089 Hartree
109	-	0	1.34844 Hartree
110	-	0	1.37634 Hartree
111	-	0	1.38942 Hartree
112	-	0	1.42769 Hartree
113	-	0	1.46803 Hartree
114	-	0	1.49213 Hartree
115	-	0	1.50753 Hartree
116	-	0	1.51140 Hartree
117	-	0	1.52696 Hartree
118	-	0	1.56347 Hartree
119	-	0	1.61456 Hartree
120	-	0	1.66463 Hartree
121	-	0	1.69103 Hartree
122	-	0	1.76538 Hartree
123	-	0	1.76878 Hartree
124	-	0	1.77863 Hartree
125	-	0	1.78780 Hartree
126	-	0	1.80301 Hartree
127	-	0	1.82135 Hartree
128	-	0	1.86697 Hartree
129	-	0	1.88494 Hartree
130	-	0	1.93103 Hartree
131	-	0	1.95097 Hartree
132	-	0	1.96329 Hartree
133	-	0	1.97701 Hartree
134	-	0	1.99744 Hartree
135	-	0	2.01431 Hartree
136	-	0	2.06373 Hartree
137	-	0	2.06493 Hartree
138	-	0	2.11918 Hartree
139	-	0	2.12952 Hartree
140	-	0	2.15348 Hartree
141	-	0	2.18142 Hartree
142	-	0	2.22455 Hartree
143	-	0	2.27218 Hartree
144	-	0	2.28214 Hartree
145	-	0	2.28703 Hartree
146	-	0	2.32224 Hartree
147	-	0	2.33642 Hartree
148	-	0	2.34691 Hartree
149	-	0	2.37837 Hartree
150	-	0	2.42364 Hartree
151	-	0	2.43948 Hartree
152	-	0	2.47607 Hartree
153	-	0	2.54624 Hartree
154	-	0	2.57982 Hartree
155	-	0	2.60419 Hartree
156	-	0	2.61704 Hartree
157	-	0	2.62834 Hartree
158	-	0	2.70405 Hartree
159	-	0	2.71469 Hartree
160	-	0	2.74296 Hartree
161	-	0	2.77652 Hartree
162	-	0	2.82626 Hartree
163	-	0	2.83956 Hartree
164	-	0	2.90643 Hartree
165	-	0	2.93119 Hartree
166	-	0	2.98321 Hartree
167	-	0	3.04971 Hartree
168	-	0	3.11903 Hartree
169	-	0	3.27325 Hartree
170	-	0	3.44385 Hartree
171	-	0	3.94857 Hartree
172	-	0	3.98291 Hartree
173	-	0	4.10357 Hartree
174	-	0	4.11900 Hartree
175	-	0	4.21543 Hartree
176	-	0	4.24016 Hartree
177	-	0	4.29419 Hartree
178	-	0	4.34762 Hartree
179	-	0	4.44473 Hartree
180	-	0	4.58844 Hartree
181	-	0	5.00305 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.32019
2	O	-0.56161
3	C	0.26036
4	C	0.36216
5	C	-0.26219
6	C	-0.20067
7	C	-0.27193
8	C	-0.23296
9	H	0.26071
10	H	0.25232
11	H	0.24641
12	C	0.40905
13	O	-0.58549
14	H	0.17074
15	O	-0.70993
16	H	0.53397
17	H	0.22702
18	H	0.20004
19	H	0.22220

Natural Atomic Orbitals

Display Range		- / 181
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994529	-10.588629030 Hartree
2	C1 Val(2s)	1.105555060	-0.228173252 Hartree
3	C1 Ryd(3s)	0.001248278	1.193739515 Hartree
4	C1 Ryd(4s)	0.000029112	4.264044768 Hartree
5	C1 Val(2p)	1.192324127	-0.099945684 Hartree
6	C1 Ryd(3p)	0.001538351	0.714586125 Hartree
7	C1 Val(2p)	1.053863090	-0.075578353 Hartree
8	C1 Ryd(3p)	0.001001786	0.649427257 Hartree
9	C1 Val(2p)	0.955181248	-0.059016656 Hartree
10	C1 Ryd(3p)	0.002683876	0.612956265 Hartree
11	C1 Ryd(3d)	0.001565275	2.200249975 Hartree
12	C1 Ryd(3d)	0.000966261	1.994555653 Hartree
13	C1 Ryd(3d)	0.001770037	2.255507297 Hartree
14	C1 Ryd(3d)	0.000971531	1.964617354 Hartree
15	C1 Ryd(3d)	0.001492598	2.129008482 Hartree
16	O2 Cor(1s)	1.999998475	-19.657779350 Hartree
17	O2 Val(2s)	1.590972292	-0.770633485 Hartree
18	O2 Ryd(3s)	0.000756680	2.177558713 Hartree
19	O2 Ryd(4s)	0.000054723	3.662664352 Hartree
20	O2 Val(2p)	1.597251159	-0.333847678 Hartree
21	O2 Ryd(3p)	0.002246093	1.330433524 Hartree
22	O2 Val(2p)	1.683731305	-0.338611511 Hartree
23	O2 Ryd(3p)	0.002594337	1.390026533 Hartree
24	O2 Val(2p)	1.673332190	-0.352946720 Hartree
25	O2 Ryd(3p)	0.001677722	1.221661515 Hartree
26	O2 Ryd(3d)	0.001423338	2.382400104 Hartree
27	O2 Ryd(3d)	0.002098914	2.111004753 Hartree
28	O2 Ryd(3d)	0.002199840	2.251407730 Hartree
29	O2 Ryd(3d)	0.000933410	2.287760269 Hartree
30	O2 Ryd(3d)	0.002340492	2.158973064 Hartree
31	C3 Cor(1s)	1.999995663	-10.610566062 Hartree
32	C3 Val(2s)	0.833724123	-0.080822818 Hartree
33	C3 Ryd(3s)	0.001109104	1.204328663 Hartree
34	C3 Ryd(4s)	0.000147000	4.139397244 Hartree
35	C3 Val(2p)	0.849334890	0.008059126 Hartree
36	C3 Ryd(3p)	0.007143193	1.058818015 Hartree
37	C3 Val(2p)	1.009324806	-0.016717220 Hartree
38	C3 Ryd(3p)	0.005037389	1.077636429 Hartree
39	C3 Val(2p)	1.025060771	-0.122055531 Hartree
40	C3 Ryd(3p)	0.003214257	0.727351534 Hartree
41	C3 Ryd(3d)	0.001349616	2.492449927 Hartree
42	C3 Ryd(3d)	0.001113541	2.062640250 Hartree
43	C3 Ryd(3d)	0.000862499	2.015133107 Hartree
44	C3 Ryd(3d)	0.001667647	2.524005727 Hartree
45	C3 Ryd(3d)	0.000557004	2.365976900 Hartree
46	C4 Cor(1s)	1.999995648	-10.632595542 Hartree
47	C4 Val(2s)	0.834742198	-0.089239609 Hartree
48	C4 Ryd(3s)	0.001392280	1.298467311 Hartree
49	C4 Ryd(4s)	0.000150563	4.032449419 Hartree
50	C4 Val(2p)	1.073996251	-0.033999713 Hartree
51	C4 Ryd(3p)	0.004651624	1.039594726 Hartree
52	C4 Val(2p)	0.782514390	0.007892817 Hartree
53	C4 Ryd(3p)	0.008350630	1.010239384 Hartree
54	C4 Val(2p)	0.925479017	-0.123904863 Hartree
55	C4 Ryd(3p)	0.000491851	0.705399680 Hartree
56	C4 Ryd(3d)	0.001468639	2.501373006 Hartree
57	C4 Ryd(3d)	0.000555363	1.972368670 Hartree
58	C4 Ryd(3d)	0.002295225	2.044567805 Hartree
59	C4 Ryd(3d)	0.001221363	2.497281252 Hartree
60	C4 Ryd(3d)	0.000537684	2.362804342 Hartree
61	C5 Cor(1s)	1.999996915	-10.568700654 Hartree
62	C5 Val(2s)	0.907978303	-0.098764504 Hartree
63	C5 Ryd(3s)	0.000495215	1.101932891 Hartree
64	C5 Ryd(4s)	0.000085327	4.239090938 Hartree
65	C5 Val(2p)	1.101637938	-0.059981982 Hartree
66	C5 Ryd(3p)	0.003558438	1.249052973 Hartree
67	C5 Val(2p)	1.109579260	-0.051260853 Hartree
68	C5 Ryd(3p)	0.004873305	1.226972103 Hartree
69	C5 Val(2p)	1.130435727	-0.135914578 Hartree
70	C5 Ryd(3p)	0.000937794	0.750331073 Hartree
71	C5 Ryd(3d)	0.000748900	2.493655045 Hartree
72	C5 Ryd(3d)	0.000278221	1.960925212 Hartree
73	C5 Ryd(3d)	0.000525522	1.970390549 Hartree
74	C5 Ryd(3d)	0.000476027	2.495007185 Hartree
75	C5 Ryd(3d)	0.000578557	2.326134731 Hartree
76	C6 Cor(1s)	1.999996847	-10.572067296 Hartree
77	C6 Val(2s)	0.952599190	-0.110213520 Hartree
78	C6 Ryd(3s)	0.000530253	1.478765012 Hartree
79	C6 Ryd(4s)	0.000029040	3.849601979 Hartree
80	C6 Val(2p)	1.175385764	-0.061914184 Hartree
81	C6 Ryd(3p)	0.004869790	1.097181160 Hartree
82	C6 Val(2p)	1.077561918	-0.028300269 Hartree
83	C6 Ryd(3p)	0.003753839	0.837144852 Hartree
84	C6 Val(2p)	0.981979235	-0.121340189 Hartree
85	C6 Ryd(3p)	0.000756086	0.670688249 Hartree
86	C6 Ryd(3d)	0.000747585	2.417066632 Hartree
87	C6 Ryd(3d)	0.000499430	1.893429759 Hartree
88	C6 Ryd(3d)	0.000534752	1.953827333 Hartree
89	C6 Ryd(3d)	0.000770757	2.392422755 Hartree
90	C6 Ryd(3d)	0.000656000	2.262665180 Hartree
91	C7 Cor(1s)	1.999996740	-10.560066814 Hartree
92	C7 Val(2s)	0.958968660	-0.110243107 Hartree
93	C7 Ryd(3s)	0.000540636	1.443861564 Hartree
94	C7 Ryd(4s)	0.000027565	3.883267248 Hartree
95	C7 Val(2p)	1.053249608	-0.014942064 Hartree
96	C7 Ryd(3p)	0.004452426	0.726637146 Hartree
97	C7 Val(2p)	1.206389939	-0.065072940 Hartree
98	C7 Ryd(3p)	0.005004701	1.168886178 Hartree
99	C7 Val(2p)	1.039145349	-0.118432395 Hartree
100	C7 Ryd(3p)	0.000981255	0.669792270 Hartree
101	C7 Ryd(3d)	0.000693024	2.406782178 Hartree
102	C7 Ryd(3d)	0.000502330	2.001823460 Hartree
103	C7 Ryd(3d)	0.000425744	1.853919616 Hartree
104	C7 Ryd(3d)	0.000852498	2.376175406 Hartree
105	C7 Ryd(3d)	0.000702908	2.268200842 Hartree
106	C8 Cor(1s)	1.999996823	-10.566597948 Hartree
107	C8 Val(2s)	0.974311089	-0.120690358 Hartree
108	C8 Ryd(3s)	0.000731352	1.230194508 Hartree
109	C8 Ryd(4s)	0.000068915	4.112452000 Hartree
110	C8 Val(2p)	1.179993695	-0.058150389 Hartree
111	C8 Ryd(3p)	0.005089909	1.137212962 Hartree
112	C8 Val(2p)	1.090952072	-0.031695250 Hartree
113	C8 Ryd(3p)	0.004177586	0.828084111 Hartree
114	C8 Val(2p)	0.973659041	-0.116333523 Hartree
115	C8 Ryd(3p)	0.000681928	0.676427714 Hartree
116	C8 Ryd(3d)	0.000682727	2.398210999 Hartree
117	C8 Ryd(3d)	0.000437142	1.880591798 Hartree
118	C8 Ryd(3d)	0.000618702	1.977542483 Hartree
119	C8 Ryd(3d)	0.000868738	2.394539241 Hartree
120	C8 Ryd(3d)	0.000686160	2.261717122 Hartree
121	H9 Val(1s)	0.738260320	0.129403321 Hartree
122	H9 Ryd(2s)	0.001032077	0.624124239 Hartree
123	H10 Val(1s)	0.747062473	0.130008396 Hartree
124	H10 Ryd(2s)	0.000619777	0.611959204 Hartree
125	H11 Val(1s)	0.752594278	0.112954584 Hartree
126	H11 Ryd(2s)	0.000997584	0.625005001 Hartree
127	C12 Cor(1s)	1.999996606	-10.655666456 Hartree
128	C12 Val(2s)	0.932133777	-0.165401993 Hartree
129	C12 Ryd(3s)	0.006148521	1.162899999 Hartree
130	C12 Ryd(4s)	0.000162538	3.710830592 Hartree
131	C12 Val(2p)	1.072536534	-0.057626946 Hartree
132	C12 Ryd(3p)	0.002376838	0.783769749 Hartree
133	C12 Val(2p)	0.825257845	0.022877813 Hartree
134	C12 Ryd(3p)	0.014887402	0.850469388 Hartree
135	C12 Val(2p)	0.728895071	-0.125141165 Hartree
136	C12 Ryd(3p)	0.000487243	0.602256859 Hartree
137	C12 Ryd(3d)	0.003568406	2.467259747 Hartree
138	C12 Ryd(3d)	0.000415103	1.857673930 Hartree
139	C12 Ryd(3d)	0.002217960	2.096778868 Hartree
140	C12 Ryd(3d)	0.001399225	2.415485510 Hartree
141	C12 Ryd(3d)	0.000471898	2.212674223 Hartree
142	O13 Cor(1s)	1.999998633	-19.660681118 Hartree
143	O13 Val(2s)	1.702060717	-0.793898329 Hartree
144	O13 Ryd(3s)	0.000935611	1.894992204 Hartree
145	O13 Ryd(4s)	0.000052922	3.648130988 Hartree
146	O13 Val(2p)	1.872893241	-0.364372905 Hartree
147	O13 Ryd(3p)	0.003060833	1.304533897 Hartree
148	O13 Val(2p)	1.585402497	-0.350763386 Hartree
149	O13 Ryd(3p)	0.000516569	1.282212940 Hartree
150	O13 Val(2p)	1.406879110	-0.302782227 Hartree
151	O13 Ryd(3p)	0.000705041	1.056666093 Hartree
152	O13 Ryd(3d)	0.003128103	2.168361849 Hartree
153	O13 Ryd(3d)	0.000193170	1.852593622 Hartree
154	O13 Ryd(3d)	0.004012219	2.050737556 Hartree
155	O13 Ryd(3d)	0.004318910	2.439834014 Hartree
156	O13 Ryd(3d)	0.001336549	2.085721169 Hartree
157	H14 Val(1s)	0.827012008	0.052236334 Hartree
158	H14 Ryd(2s)	0.002245368	0.662584630 Hartree
159	O15 Cor(1s)	1.999998393	-19.671668471 Hartree
160	O15 Val(2s)	1.645799397	-0.816104330 Hartree
161	O15 Ryd(3s)	0.000220739	2.315437700 Hartree
162	O15 Ryd(4s)	0.000094445	3.659245629 Hartree
163	O15 Val(2p)	1.719507845	-0.388854955 Hartree
164	O15 Ryd(3p)	0.001717496	1.460592006 Hartree
165	O15 Val(2p)	1.498453143	-0.343941238 Hartree
166	O15 Ryd(3p)	0.001601058	1.299015739 Hartree
167	O15 Val(2p)	1.829841288	-0.384552431 Hartree
168	O15 Ryd(3p)	0.001777418	1.069342625 Hartree
169	O15 Ryd(3d)	0.001755853	2.195930663 Hartree
170	O15 Ryd(3d)	0.001322447	1.817889357 Hartree
171	O15 Ryd(3d)	0.001730309	2.014104309 Hartree
172	O15 Ryd(3d)	0.003948431	2.583580463 Hartree
173	O15 Ryd(3d)	0.002164792	2.213730645 Hartree
174	H16 Val(1s)	0.461894539	0.204313163 Hartree
175	H16 Ryd(2s)	0.004137468	0.767364602 Hartree
176	H17 Val(1s)	0.772475691	0.117524710 Hartree
177	H17 Ryd(2s)	0.000501508	0.667026185 Hartree
178	H18 Val(1s)	0.798556447	0.092031200 Hartree
179	H18 Ryd(2s)	0.001398793	0.698856520 Hartree
180	H19 Val(1s)	0.776448152	0.117936230 Hartree
181	H19 Ryd(2s)	0.001355816	0.746792408 Hartree

Natural Hybrid Orbitals

Display Range		- / 181
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994529	-10.588629030 Hartree
2	CR(1)O2 s(100.00%)	1.999998475	-19.657779350 Hartree
3	CR(1)C3 s(100.00%)	1.999995663	-10.610566062 Hartree
4	CR(1)C4 s(100.00%)	1.999995648	-10.632595542 Hartree
5	CR(1)C5 s(100.00%)	1.999996915	-10.568700654 Hartree
6	CR(1)C6 s(100.00%)	1.999996847	-10.572067296 Hartree
7	CR(1)C7 s(100.00%)	1.999996740	-10.560066814 Hartree
8	CR(1)C8 s(100.00%)	1.999996823	-10.566597948 Hartree
9	CR(1)C12 s(100.00%)	1.999996606	-10.655666456 Hartree
10	CR(1)O13 s(100.00%)	1.999998633	-19.660681118 Hartree
11	CR(1)O15 s(100.00%)	1.999998393	-19.671668471 Hartree
12	LP(1)O2 s(33.96%)p1.94(65.94%)d0.00(0.10%)	1.955268786	-0.536640972 Hartree
13	LP(2)O2 s(7.85%)p11.72(92.03%)d0.01(0.12%)	1.913898627	-0.411170075 Hartree
14	LP(1)O13 s(56.37%)p0.77(43.57%)d0.00(0.06%)	1.975347078	-0.669131522 Hartree
15	LP(2)O13 s(2.19%)p44.57(97.64%)d0.08(0.17%)	1.880782387	-0.380177597 Hartree
16	LP(1)O15 s(40.71%)p1.45(59.19%)d0.00(0.09%)	1.974554926	-0.592715525 Hartree
17	LP(2)O15 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.835042028	-0.386766154 Hartree
18	BD(1)C1(O2) 1s(20.13%)p3.96(79.64%)d0.01(0.23%)	0.632950985	-0.006231335 Hartree
19	BD(1)O2(C1) 2s(26.45%)p2.78(73.40%)d0.01(0.16%)	1.357535090	-0.419433154 Hartree
20	BD(1)C1(H17) 1s(25.95%)p2.85(73.96%)d0.00(0.09%)	1.226843891	-0.136443720 Hartree
21	BD(1)H17(C1) 17s(100.00%)	0.772474762	0.118189899 Hartree
22	BD(1)C1(H18) 1s(26.41%)p2.78(73.49%)d0.00(0.09%)	1.215967209	-0.142134693 Hartree
23	BD(1)H18(C1) 18s(100.00%)	0.798545490	0.094230983 Hartree
24	BD(1)C1(H19) 1s(27.58%)p2.62(72.33%)d0.00(0.09%)	1.239178069	-0.143745743 Hartree
25	BD(1)H19(C1) 19s(100.00%)	0.776437229	0.120202243 Hartree
26	BD(1)O2(C3) 2s(31.69%)p2.15(68.15%)d0.01(0.17%)	1.328011917	-0.427637609 Hartree
27	BD(1)C3(O2) 3s(26.39%)p2.78(73.47%)d0.01(0.14%)	0.685140068	0.009152588 Hartree
28	BD(1)C3(C4) 3s(35.56%)p1.81(64.39%)d0.00(0.05%)	0.996314979	-0.046597040 Hartree
29	BD(1)C4(C3) 4s(35.71%)p1.80(64.24%)d0.00(0.04%)	1.024193057	-0.057810234 Hartree
30	BD(1)C3(C8) 3s(37.79%)p1.64(62.17%)d0.00(0.04%)	1.006437897	-0.030733159 Hartree
31	BD(1)C8(C3) 8s(34.99%)p1.86(64.95%)d0.00(0.06%)	0.996603773	-0.022079848 Hartree
32	BD(2)C3(C8) 3s(0.02%)p99.99(99.94%)d1.79(0.04%)	1.034987969	-0.128946030 Hartree
33	BD(2)C8(C3) 8s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.972949106	-0.117864682 Hartree
34	BD(1)C4(C5) 4s(37.59%)p1.66(62.37%)d0.00(0.04%)	0.987622506	-0.038393203 Hartree
35	BD(1)C5(C4) 5s(33.57%)p1.98(66.38%)d0.00(0.05%)	1.020201292	-0.054380614 Hartree
36	BD(2)C4(C5) 4s(0.01%)p1.00(99.94%)d0.00(0.05%)	0.925276225	-0.125041970 Hartree
37	BD(2)C5(C4) 5s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.131168714	-0.138002736 Hartree
38	BD(1)C4(O15) 4s(26.47%)p2.77(73.39%)d0.01(0.15%)	0.684336731	-0.004433724 Hartree
39	BD(1)O15(C4) 15s(34.16%)p1.92(65.66%)d0.01(0.18%)	1.325105090	-0.453750541 Hartree
40	BD(1)C5(C6) 5s(35.52%)p1.81(64.44%)d0.00(0.04%)	1.026789802	-0.044918772 Hartree
41	BD(1)C6(C5) 6s(34.40%)p1.91(65.54%)d0.00(0.06%)	0.965653790	-0.013818745 Hartree
42	BD(1)C5(C12) 5s(30.84%)p2.24(69.12%)d0.00(0.04%)	1.073132571	-0.101338875 Hartree
43	BD(1)C12(C5) 12s(37.51%)p1.66(62.43%)d0.00(0.06%)	0.959001358	-0.059289877 Hartree
44	BD(1)C6(C7) 6s(36.48%)p1.74(63.46%)d0.00(0.05%)	1.006113717	-0.018452561 Hartree
45	BD(1)C7(C6) 7s(35.56%)p1.81(64.38%)d0.00(0.06%)	0.987655318	-0.008304108 Hartree
46	BD(2)C6(C7) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.977882052	-0.122112656 Hartree
47	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.038615153	-0.120790299 Hartree
48	BD(1)C6(H11) 6s(29.05%)p2.44(70.89%)d0.00(0.06%)	1.242305743	-0.149783713 Hartree
49	BD(1)H11(C6) 11s(100.00%)	0.752590096	0.114287195 Hartree
50	BD(1)C7(C8) 7s(34.54%)p1.89(65.40%)d0.00(0.06%)	0.989260060	-0.019204675 Hartree
51	BD(1)C8(C7) 8s(35.91%)p1.78(64.04%)d0.00(0.05%)	1.002085206	-0.024145385 Hartree
52	BD(1)C7(H10) 7s(29.83%)p2.35(70.11%)d0.00(0.06%)	1.247856531	-0.142179726 Hartree
53	BD(1)H10(C7) 10s(100.00%)	0.747060636	0.130900380 Hartree
54	BD(1)C8(H9) 8s(29.04%)p2.44(70.90%)d0.00(0.06%)	1.252241033	-0.144806458 Hartree
55	BD(1)H9(C8) 9s(100.00%)	0.738257318	0.130560760 Hartree
56	BD(1)C12(O13) 12s(30.85%)p2.24(68.99%)d0.01(0.16%)	0.678274209	0.080936501 Hartree
57	BD(1)O13(C12) 13s(41.45%)p1.40(58.22%)d0.01(0.33%)	1.322685289	-0.457347986 Hartree
58	BD(2)C12(O13) 12s(0.00%)p1.00(99.70%)d0.00(0.30%)	0.722736451	-0.122226621 Hartree
59	BD(2)O13(C12) 13s(0.00%)p1.00(99.69%)d0.00(0.31%)	1.402991977	-0.302031154 Hartree
60	BD(1)C12(H14) 12s(31.74%)p2.15(68.18%)d0.00(0.08%)	1.211223967	-0.177311862 Hartree
61	BD(1)H14(C12) 14s(100.00%)	0.826942088	0.057249711 Hartree
62	BD(1)O15(H16) 15s(25.07%)p2.98(74.70%)d0.01(0.23%)	1.571252667	-0.501272825 Hartree
63	BD(1)H16(O15) 16s(100.00%)	0.461618234	0.219793835 Hartree
64	RY(1)C1 s(20.00%)p2.89(57.83%)d1.11(22.17%)	0.001932211	1.045808218 Hartree
65	RY(2)C1 s(0.20%)p24.87(5.08%)d99.99(94.72%)	0.001444032	1.998493377 Hartree
66	RY(3)C1 s(1.56%)p46.94(73.04%)d16.33(25.41%)	0.001179985	1.124819835 Hartree
67	RY(4)C1 s(1.10%)p73.84(80.87%)d16.47(18.04%)	0.000521944	0.920546839 Hartree
68	RY(5)C1 s(8.67%)p5.30(45.99%)d5.23(45.34%)	0.000133765	1.420436785 Hartree
69	RY(6)C1 s(41.34%)p0.61(25.21%)d0.81(33.45%)	0.000022029	1.505523881 Hartree
70	RY(7)C1 s(31.60%)p0.11(3.49%)d2.05(64.91%)	0.000008365	2.231997328 Hartree
71	RY(8)C1 s(64.39%)p0.06(4.19%)d0.49(31.42%)	0.000004458	2.995292968 Hartree
72	RY(9)C1 s(3.14%)p1.11(3.49%)d29.73(93.37%)	0.000002890	2.065934268 Hartree
73	RY(10)C1 s(27.93%)p0.05(1.39%)d2.53(70.68%)	0.000000794	2.635680737 Hartree
74	RY(1)O2 s(0.21%)p99.99(98.94%)d4.14(0.86%)	0.003833549	1.240644388 Hartree
75	RY(2)O2 s(20.33%)p3.35(68.12%)d0.57(11.55%)	0.002296502	1.229575791 Hartree
76	RY(3)O2 s(21.83%)p2.69(58.70%)d0.89(19.47%)	0.000435555	1.906367753 Hartree
77	RY(4)O2 s(54.81%)p0.76(41.51%)d0.07(3.68%)	0.000122042	2.065059134 Hartree
78	RY(5)O2 s(1.07%)p3.86(4.15%)d88.26(94.78%)	0.000106132	2.114448167 Hartree
79	RY(6)O2 s(25.96%)p0.30(7.70%)d2.56(66.34%)	0.000061752	2.587896144 Hartree
80	RY(7)O2 s(0.37%)p6.94(2.58%)d99.99(97.04%)	0.000024042	2.170292786 Hartree
81	RY(8)O2 s(26.37%)p0.04(1.06%)d2.75(72.57%)	0.000010240	2.689788679 Hartree
82	RY(9)O2 s(45.61%)p0.23(10.71%)d0.96(43.68%)	0.000006176	2.833899726 Hartree
83	RY(10)O2 s(3.49%)p2.01(7.01%)d25.62(89.49%)	0.000002087	2.134760404 Hartree
84	RY(1)C3 s(1.04%)p86.71(89.94%)d8.70(9.02%)	0.005447671	1.233073341 Hartree
85	RY(2)C3 s(0.18%)p99.99(97.18%)d14.52(2.64%)	0.004904251	1.057637657 Hartree
86	RY(3)C3 s(5.60%)p13.61(76.25%)d3.24(18.15%)	0.002452401	1.025131989 Hartree
87	RY(4)C3 s(0.13%)p22.78(2.90%)d99.99(96.97%)	0.001756472	2.402515991 Hartree
88	RY(5)C3 s(33.53%)p0.62(20.81%)d1.36(45.65%)	0.001104885	1.663737119 Hartree
89	RY(6)C3 s(10.35%)p0.05(0.57%)d8.61(89.08%)	0.000505438	1.901927034 Hartree
90	RY(7)C3 s(46.71%)p0.04(2.09%)d1.10(51.20%)	0.000412099	1.635588128 Hartree
91	RY(8)C3 s(23.95%)p0.31(7.44%)d2.86(68.61%)	0.000119945	2.491453601 Hartree
92	RY(9)C3 s(78.23%)p0.03(2.63%)d0.24(19.14%)	0.000054293	3.884109623 Hartree
93	RY(10)C3 s(0.50%)p0.46(0.23%)d99.99(99.27%)	0.000007472	2.358150511 Hartree
94	RY(1)C4 s(3.20%)p29.49(94.29%)d0.79(2.51%)	0.006835040	1.023394884 Hartree
95	RY(2)C4 s(0.02%)p99.99(91.67%)d99.99(8.31%)	0.003973899	1.159039645 Hartree
96	RY(3)C4 s(0.09%)p48.26(4.34%)d99.99(95.57%)	0.002578055	1.965174112 Hartree
97	RY(4)C4 s(35.20%)p0.14(5.08%)d1.70(59.72%)	0.001210823	2.066725424 Hartree
98	RY(5)C4 s(0.10%)p99.99(14.66%)d99.99(85.24%)	0.000778507	1.769141835 Hartree
99	RY(6)C4 s(41.12%)p0.20(8.34%)d1.23(50.55%)	0.000532350	1.804210666 Hartree
100	RY(7)C4 s(11.67%)p3.30(38.47%)d4.27(49.86%)	0.000252023	1.771473601 Hartree
101	RY(8)C4 s(21.96%)p1.89(41.50%)d1.66(36.54%)	0.000195109	1.538843672 Hartree
102	RY(9)C4 s(84.48%)p0.02(1.61%)d0.16(13.90%)	0.000060143	3.963138718 Hartree
103	RY(10)C4 s(2.39%)p0.04(0.09%)d40.74(97.52%)	0.000002610	2.389830801 Hartree
104	RY(1)C5 s(0.36%)p99.99(98.18%)d4.04(1.46%)	0.004887509	1.278211500 Hartree
105	RY(2)C5 s(0.16%)p99.99(92.99%)d42.16(6.85%)	0.003647981	1.391654005 Hartree
106	RY(3)C5 s(0.00%)p1.00(83.19%)d0.20(16.81%)	0.000856929	0.952750807 Hartree
107	RY(4)C5 s(8.26%)p1.79(14.82%)d9.32(76.92%)	0.000641995	1.709695063 Hartree
108	RY(5)C5 s(76.90%)p0.02(1.39%)d0.28(21.70%)	0.000469592	1.387668284 Hartree
109	RY(6)C5 s(0.18%)p3.52(0.62%)d99.99(99.20%)	0.000182642	1.920465397 Hartree
110	RY(7)C5 s(38.23%)p0.10(3.72%)d1.52(58.05%)	0.000113592	3.102014477 Hartree
111	RY(8)C5 s(42.95%)p0.02(0.81%)d1.31(56.24%)	0.000063558	2.845976328 Hartree
112	RY(9)C5 s(32.93%)p0.13(4.29%)d1.91(62.77%)	0.000028411	2.854108335 Hartree
113	RY(10)C5 s(0.10%)p0.49(0.05%)d99.99(99.86%)	0.000003947	2.363667581 Hartree
114	RY(1)C6 s(0.03%)p99.99(94.28%)d99.99(5.69%)	0.004656687	1.274269048 Hartree
115	RY(2)C6 s(0.40%)p99.99(97.14%)d6.21(2.47%)	0.002404501	0.811929360 Hartree
116	RY(3)C6 s(0.04%)p99.99(22.77%)d99.99(77.18%)	0.000837698	1.670918850 Hartree
117	RY(4)C6 s(0.13%)p99.99(72.17%)d99.99(27.70%)	0.000559526	0.998339363 Hartree
118	RY(5)C6 s(90.51%)p0.01(1.01%)d0.09(8.48%)	0.000132722	1.345430975 Hartree
119	RY(6)C6 s(6.23%)p0.42(2.60%)d14.63(91.17%)	0.000078490	2.293378665 Hartree
120	RY(7)C6 s(93.38%)p0.00(0.30%)d0.07(6.32%)	0.000024366	3.866942163 Hartree
121	RY(8)C6 s(4.75%)p1.01(4.80%)d19.05(90.45%)	0.000010521	2.411840315 Hartree
122	RY(9)C6 s(0.04%)p99.99(4.81%)d99.99(95.15%)	0.000007475	1.819720266 Hartree
123	RY(10)C6 s(4.55%)p0.06(0.29%)d20.93(95.16%)	0.000006352	2.342423419 Hartree
124	RY(1)C7 s(0.09%)p99.99(92.84%)d79.61(7.08%)	0.004513171	1.304706870 Hartree
125	RY(2)C7 s(0.13%)p99.99(99.22%)d5.21(0.65%)	0.002554242	0.733092952 Hartree
126	RY(3)C7 s(0.03%)p99.99(91.40%)d99.99(8.58%)	0.000677950	0.749676902 Hartree
127	RY(4)C7 s(0.34%)p7.77(2.64%)d99.99(97.02%)	0.000550523	1.939437813 Hartree
128	RY(5)C7 s(55.10%)p0.00(0.16%)d0.81(44.74%)	0.000129683	1.827949328 Hartree
129	RY(6)C7 s(44.87%)p0.02(0.74%)d1.21(54.39%)	0.000087139	2.164948913 Hartree
130	RY(7)C7 s(91.75%)p0.00(0.15%)d0.09(8.11%)	0.000025460	3.605487538 Hartree
131	RY(8)C7 s(4.54%)p1.54(6.96%)d19.51(88.50%)	0.000005889	2.238873261 Hartree
132	RY(9)C7 s(3.23%)p0.05(0.17%)d29.91(96.60%)	0.000005219	2.416019323 Hartree
133	RY(10)C7 s(0.00%)p1.00(5.90%)d15.96(94.10%)	0.000000303	1.800941310 Hartree
134	RY(1)C8 s(0.21%)p99.99(94.62%)d24.89(5.17%)	0.004436723	1.283864858 Hartree
135	RY(2)C8 s(0.18%)p99.99(98.16%)d8.98(1.65%)	0.002839295	0.814922669 Hartree
136	RY(3)C8 s(6.23%)p0.80(4.98%)d14.25(88.79%)	0.000753360	1.862308323 Hartree
137	RY(4)C8 s(3.46%)p24.37(84.35%)d3.52(12.18%)	0.000549360	0.844043921 Hartree
138	RY(5)C8 s(78.85%)p0.10(7.84%)d0.17(13.31%)	0.000356950	1.206802646 Hartree
139	RY(6)C8 s(9.27%)p0.12(1.13%)d9.66(89.59%)	0.000080075	2.250305595 Hartree
140	RY(7)C8 s(87.20%)p0.00(0.31%)d0.14(12.49%)	0.000035171	3.979464358 Hartree
141	RY(8)C8 s(7.83%)p0.34(2.65%)d11.43(89.52%)	0.000016667	2.019994190 Hartree
142	RY(9)C8 s(5.47%)p0.92(5.05%)d16.35(89.48%)	0.000010144	2.215975938 Hartree
143	RY(10)C8 s(1.35%)p0.80(1.08%)d72.48(97.58%)	0.000002191	2.401317291 Hartree
144	RY(1)H9 s(100.00%)	0.001035079	0.622966800 Hartree
145	RY(1)H10 s(100.00%)	0.000621613	0.611067219 Hartree
146	RY(1)H11 s(100.00%)	0.001001767	0.623672390 Hartree
147	RY(1)C12 s(12.92%)p6.66(86.07%)d0.08(1.01%)	0.011301444	0.823580715 Hartree
148	RY(2)C12 s(26.39%)p0.05(1.26%)d2.74(72.34%)	0.004253028	2.092686880 Hartree
149	RY(3)C12 s(8.99%)p8.62(77.52%)d1.50(13.49%)	0.001940349	1.098942361 Hartree
150	RY(4)C12 s(0.00%)p1.00(6.30%)d14.87(93.70%)	0.001723951	1.991924914 Hartree
151	RY(5)C12 s(49.22%)p0.56(27.75%)d0.47(23.03%)	0.000310268	1.284287880 Hartree
152	RY(6)C12 s(0.99%)p93.83(92.44%)d6.67(6.57%)	0.000107235	0.728606534 Hartree
153	RY(7)C12 s(90.47%)p0.02(1.99%)d0.08(7.54%)	0.000065557	3.780873060 Hartree
154	RY(8)C12 s(5.44%)p1.19(6.45%)d16.20(88.11%)	0.000010644	2.219785169 Hartree
155	RY(9)C12 s(0.11%)p6.74(0.71%)d99.99(99.19%)	0.000008079	1.833473536 Hartree
156	RY(10)C12 s(5.37%)p0.04(0.20%)d17.57(94.42%)	0.000001818	2.258537385 Hartree
157	RY(1)O13 s(0.60%)p99.99(98.78%)d1.03(0.62%)	0.002637241	1.310663583 Hartree
158	RY(2)O13 s(0.00%)p1.00(96.54%)d0.04(3.46%)	0.000653317	1.053845026 Hartree
159	RY(3)O13 s(34.17%)p1.27(43.42%)d0.66(22.41%)	0.000246674	1.709020287 Hartree
160	RY(4)O13 s(46.72%)p0.48(22.22%)d0.67(31.07%)	0.000102124	1.739192008 Hartree
161	RY(5)O13 s(78.37%)p0.01(0.46%)d0.27(21.17%)	0.000029711	3.000827644 Hartree
162	RY(6)O13 s(7.00%)p1.92(13.42%)d11.37(79.58%)	0.000007428	1.803649780 Hartree
163	RY(7)O13 s(5.03%)p1.65(8.28%)d17.22(86.68%)	0.000007243	1.827857248 Hartree
164	RY(8)O13 s(0.02%)p99.99(3.74%)d99.99(96.24%)	0.000001787	2.021746610 Hartree
165	RY(9)O13 s(5.22%)p0.06(0.33%)d18.09(94.45%)	0.000002531	2.046039716 Hartree
166	RY(10)O13 s(22.86%)p0.60(13.67%)d2.78(63.47%)	0.000000704	3.267813840 Hartree
167	RY(1)H14 s(100.00%)	0.002315287	0.657571252 Hartree
168	RY(1)O15 s(2.05%)p45.51(93.32%)d2.26(4.63%)	0.001894119	1.210282751 Hartree
169	RY(2)O15 s(2.12%)p43.87(92.87%)d2.37(5.01%)	0.001685992	1.218728842 Hartree
170	RY(3)O15 s(40.10%)p1.45(58.17%)d0.04(1.73%)	0.000176902	1.532923533 Hartree
171	RY(4)O15 s(53.24%)p0.84(44.50%)d0.04(2.26%)	0.000107732	1.817117610 Hartree
172	RY(5)O15 s(27.34%)p0.01(0.26%)d2.65(72.40%)	0.000042319	2.774500061 Hartree
173	RY(6)O15 s(2.49%)p0.86(2.14%)d38.38(95.38%)	0.000028678	2.235872706 Hartree
174	RY(7)O15 s(48.64%)p0.01(0.70%)d1.04(50.66%)	0.000023022	2.868102394 Hartree
175	RY(8)O15 s(5.23%)p0.25(1.32%)d17.86(93.45%)	0.000012137	2.041165196 Hartree
176	RY(9)O15 s(0.07%)p84.95(6.28%)d99.99(93.65%)	0.000006477	1.968113035 Hartree
177	RY(10)O15 s(18.78%)p0.06(1.06%)d4.27(80.17%)	0.000002572	2.963115098 Hartree
178	RY(1)H16 s(100.00%)	0.004413772	0.751883930 Hartree
179	RY(1)H17 s(100.00%)	0.000502436	0.666360996 Hartree
180	RY(1)H18 s(100.00%)	0.001409750	0.696656737 Hartree
181	RY(1)H19 s(100.00%)	0.001366738	0.744526394 Hartree

Natural Bond Orbitals

Display Range		- / 181
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994529	-10.588629030 Hartree
2	CR(1)O2	2	1.999998475	-19.657779350 Hartree
3	CR(1)C3	3	1.999995663	-10.610566062 Hartree
4	CR(1)C4	4	1.999995648	-10.632595542 Hartree
5	CR(1)C5	5	1.999996915	-10.568700654 Hartree
6	CR(1)C6	6	1.999996847	-10.572067296 Hartree
7	CR(1)C7	7	1.999996740	-10.560066814 Hartree
8	CR(1)C8	8	1.999996823	-10.566597948 Hartree
9	CR(1)C12	9	1.999996606	-10.655666456 Hartree
10	CR(1)O13	10	1.999998633	-19.660681118 Hartree
11	CR(1)O15	11	1.999998393	-19.671668471 Hartree
12	LP(1)O2	12	1.955268786	-0.536640972 Hartree
13	LP(2)O2	13	1.913898627	-0.411170075 Hartree
14	LP(1)O13	14	1.975347078	-0.669131522 Hartree
15	LP(2)O13	15	1.880782387	-0.380177597 Hartree
16	LP(1)O15	16	1.974554926	-0.592715525 Hartree
17	LP(2)O15	17	1.835042028	-0.386766154 Hartree
18	BD(1)C1-O2	18, 19	1.982539933	-0.791828449 Hartree
19	BD(1)C1-H17	20, 21	1.991562783	-0.560253799 Hartree
20	BD(1)C1-H18	22, 23	1.997679393	-0.562256650 Hartree
21	BD(1)C1-H19	24, 25	1.997109142	-0.561182993 Hartree
22	BD(1)O2-C3	26, 27	1.989931863	-0.869026550 Hartree
23	BD(1)C3-C4	28, 29	1.977558562	-0.699343083 Hartree
24	BD(1)C3-C8	30, 31	1.978685550	-0.692076440 Hartree
25	BD(2)C3-C8	32, 33	1.682976207	-0.308104605 Hartree
26	BD(1)C4-C5	34, 35	1.974070739	-0.694945243 Hartree
27	BD(2)C4-C5	36, 37	1.620994133	-0.305073232 Hartree
28	BD(1)C4-O15	38, 39	1.994206928	-0.916130138 Hartree
29	BD(1)C5-C6	40, 41	1.973151693	-0.675181434 Hartree
30	BD(1)C5-C12	42, 43	1.983676788	-0.683611044 Hartree
31	BD(1)C6-C7	44, 45	1.980761022	-0.679091818 Hartree
32	BD(2)C6-C7	46, 47	1.713208037	-0.305089272 Hartree
33	BD(1)C6-H11	48, 49	1.981287868	-0.571919506 Hartree
34	BD(1)C7-C8	50, 51	1.977678171	-0.669307110 Hartree
35	BD(1)C7-H10	52, 53	1.982822479	-0.564909172 Hartree
36	BD(1)C8-H9	54, 55	1.979313104	-0.563456176 Hartree
37	BD(1)C12-O13	56, 57	1.997162725	-1.024299165 Hartree
38	BD(2)C12-O13	58, 59	1.984248846	-0.466196958 Hartree
39	BD(1)C12-H14	60, 61	1.988747026	-0.600488560 Hartree
40	BD(1)O15-H16	62, 63	1.987526106	-0.783250461 Hartree
41	BD*(1)C1-O2		0.007946142	0.366163960 Hartree
42	BD*(1)C1-H17		0.007755871	0.541999977 Hartree
43	BD*(1)C1-H18		0.016833306	0.514352940 Hartree
44	BD*(1)C1-H19		0.018506157	0.537639493 Hartree
45	BD*(1)O2-C3		0.023220122	0.450541528 Hartree
46	BD*(1)C3-C4		0.042949474	0.594935809 Hartree
47	BD*(1)C3-C8		0.024356120	0.639263433 Hartree
48	BD*(2)C3-C8		0.324960868	0.061293894 Hartree
49	BD*(1)C4-C5		0.033753059	0.602171426 Hartree
50	BD*(2)C4-C5		0.435450807	0.042028527 Hartree
51	BD*(1)C4-O15		0.015234892	0.457945873 Hartree
52	BD*(1)C5-C6		0.019291898	0.616443917 Hartree
53	BD*(1)C5-C12		0.048457141	0.522982292 Hartree
54	BD*(1)C6-C7		0.013008013	0.652335149 Hartree
55	BD*(2)C6-C7		0.303289168	0.062186316 Hartree
56	BD*(1)C6-H11		0.013607970	0.536422988 Hartree
57	BD*(1)C7-C8		0.013667095	0.625957050 Hartree
58	BD*(1)C7-H10		0.012094688	0.553629826 Hartree
59	BD*(1)C8-H9		0.011185247	0.549210478 Hartree
60	BD*(1)C12-O13		0.003796773	0.647887680 Hartree
61	BD*(2)C12-O13		0.141479582	0.041939183 Hartree
62	BD*(1)C12-H14		0.049419030	0.480426409 Hartree
63	BD*(1)O15-H16		0.045344795	0.501771470 Hartree
64	RY(1)C1	64	0.001932211	1.045808218 Hartree
65	RY(2)C1	65	0.001444032	1.998493377 Hartree
66	RY(3)C1	66	0.001179985	1.124819835 Hartree
67	RY(4)C1	67	0.000521944	0.920546839 Hartree
68	RY(5)C1	68	0.000133765	1.420436785 Hartree
69	RY(6)C1	69	0.000022029	1.505523881 Hartree
70	RY(7)C1	70	0.000008365	2.231997328 Hartree
71	RY(8)C1	71	0.000004458	2.995292968 Hartree
72	RY(9)C1	72	0.000002890	2.065934268 Hartree
73	RY(10)C1	73	0.000000794	2.635680737 Hartree
74	RY(1)O2	74	0.003833549	1.240644388 Hartree
75	RY(2)O2	75	0.002296502	1.229575791 Hartree
76	RY(3)O2	76	0.000435555	1.906367753 Hartree
77	RY(4)O2	77	0.000122042	2.065059134 Hartree
78	RY(5)O2	78	0.000106132	2.114448167 Hartree
79	RY(6)O2	79	0.000061752	2.587896144 Hartree
80	RY(7)O2	80	0.000024042	2.170292786 Hartree
81	RY(8)O2	81	0.000010240	2.689788679 Hartree
82	RY(9)O2	82	0.000006176	2.833899726 Hartree
83	RY(10)O2	83	0.000002087	2.134760404 Hartree
84	RY(1)C3	84	0.005447671	1.233073341 Hartree
85	RY(2)C3	85	0.004904251	1.057637657 Hartree
86	RY(3)C3	86	0.002452401	1.025131989 Hartree
87	RY(4)C3	87	0.001756472	2.402515991 Hartree
88	RY(5)C3	88	0.001104885	1.663737119 Hartree
89	RY(6)C3	89	0.000505438	1.901927034 Hartree
90	RY(7)C3	90	0.000412099	1.635588128 Hartree
91	RY(8)C3	91	0.000119945	2.491453601 Hartree
92	RY(9)C3	92	0.000054293	3.884109623 Hartree
93	RY(10)C3	93	0.000007472	2.358150511 Hartree
94	RY(1)C4	94	0.006835040	1.023394884 Hartree
95	RY(2)C4	95	0.003973899	1.159039645 Hartree
96	RY(3)C4	96	0.002578055	1.965174112 Hartree
97	RY(4)C4	97	0.001210823	2.066725424 Hartree
98	RY(5)C4	98	0.000778507	1.769141835 Hartree
99	RY(6)C4	99	0.000532350	1.804210666 Hartree
100	RY(7)C4	100	0.000252023	1.771473601 Hartree
101	RY(8)C4	101	0.000195109	1.538843672 Hartree
102	RY(9)C4	102	0.000060143	3.963138718 Hartree
103	RY(10)C4	103	0.000002610	2.389830801 Hartree
104	RY(1)C5	104	0.004887509	1.278211500 Hartree
105	RY(2)C5	105	0.003647981	1.391654005 Hartree
106	RY(3)C5	106	0.000856929	0.952750807 Hartree
107	RY(4)C5	107	0.000641995	1.709695063 Hartree
108	RY(5)C5	108	0.000469592	1.387668284 Hartree
109	RY(6)C5	109	0.000182642	1.920465397 Hartree
110	RY(7)C5	110	0.000113592	3.102014477 Hartree
111	RY(8)C5	111	0.000063558	2.845976328 Hartree
112	RY(9)C5	112	0.000028411	2.854108335 Hartree
113	RY(10)C5	113	0.000003947	2.363667581 Hartree
114	RY(1)C6	114	0.004656687	1.274269048 Hartree
115	RY(2)C6	115	0.002404501	0.811929360 Hartree
116	RY(3)C6	116	0.000837698	1.670918850 Hartree
117	RY(4)C6	117	0.000559526	0.998339363 Hartree
118	RY(5)C6	118	0.000132722	1.345430975 Hartree
119	RY(6)C6	119	0.000078490	2.293378665 Hartree
120	RY(7)C6	120	0.000024366	3.866942163 Hartree
121	RY(8)C6	121	0.000010521	2.411840315 Hartree
122	RY(9)C6	122	0.000007475	1.819720266 Hartree
123	RY(10)C6	123	0.000006352	2.342423419 Hartree
124	RY(1)C7	124	0.004513171	1.304706870 Hartree
125	RY(2)C7	125	0.002554242	0.733092952 Hartree
126	RY(3)C7	126	0.000677950	0.749676902 Hartree
127	RY(4)C7	127	0.000550523	1.939437813 Hartree
128	RY(5)C7	128	0.000129683	1.827949328 Hartree
129	RY(6)C7	129	0.000087139	2.164948913 Hartree
130	RY(7)C7	130	0.000025460	3.605487538 Hartree
131	RY(8)C7	131	0.000005889	2.238873261 Hartree
132	RY(9)C7	132	0.000005219	2.416019323 Hartree
133	RY(10)C7	133	0.000000303	1.800941310 Hartree
134	RY(1)C8	134	0.004436723	1.283864858 Hartree
135	RY(2)C8	135	0.002839295	0.814922669 Hartree
136	RY(3)C8	136	0.000753360	1.862308323 Hartree
137	RY(4)C8	137	0.000549360	0.844043921 Hartree
138	RY(5)C8	138	0.000356950	1.206802646 Hartree
139	RY(6)C8	139	0.000080075	2.250305595 Hartree
140	RY(7)C8	140	0.000035171	3.979464358 Hartree
141	RY(8)C8	141	0.000016667	2.019994190 Hartree
142	RY(9)C8	142	0.000010144	2.215975938 Hartree
143	RY(10)C8	143	0.000002191	2.401317291 Hartree
144	RY(1)H9	144	0.001035079	0.622966800 Hartree
145	RY(1)H10	145	0.000621613	0.611067219 Hartree
146	RY(1)H11	146	0.001001767	0.623672390 Hartree
147	RY(1)C12	147	0.011301444	0.823580715 Hartree
148	RY(2)C12	148	0.004253028	2.092686880 Hartree
149	RY(3)C12	149	0.001940349	1.098942361 Hartree
150	RY(4)C12	150	0.001723951	1.991924914 Hartree
151	RY(5)C12	151	0.000310268	1.284287880 Hartree
152	RY(6)C12	152	0.000107235	0.728606534 Hartree
153	RY(7)C12	153	0.000065557	3.780873060 Hartree
154	RY(8)C12	154	0.000010644	2.219785169 Hartree
155	RY(9)C12	155	0.000008079	1.833473536 Hartree
156	RY(10)C12	156	0.000001818	2.258537385 Hartree
157	RY(1)O13	157	0.002637241	1.310663583 Hartree
158	RY(2)O13	158	0.000653317	1.053845026 Hartree
159	RY(3)O13	159	0.000246674	1.709020287 Hartree
160	RY(4)O13	160	0.000102124	1.739192008 Hartree
161	RY(5)O13	161	0.000029711	3.000827644 Hartree
162	RY(6)O13	162	0.000007428	1.803649780 Hartree
163	RY(7)O13	163	0.000007243	1.827857248 Hartree
164	RY(8)O13	164	0.000001787	2.021746610 Hartree
165	RY(9)O13	165	0.000002531	2.046039716 Hartree
166	RY(10)O13	166	0.000000704	3.267813840 Hartree
167	RY(1)H14	167	0.002315287	0.657571252 Hartree
168	RY(1)O15	168	0.001894119	1.210282751 Hartree
169	RY(2)O15	169	0.001685992	1.218728842 Hartree
170	RY(3)O15	170	0.000176902	1.532923533 Hartree
171	RY(4)O15	171	0.000107732	1.817117610 Hartree
172	RY(5)O15	172	0.000042319	2.774500061 Hartree
173	RY(6)O15	173	0.000028678	2.235872706 Hartree
174	RY(7)O15	174	0.000023022	2.868102394 Hartree
175	RY(8)O15	175	0.000012137	2.041165196 Hartree
176	RY(9)O15	176	0.000006477	1.968113035 Hartree
177	RY(10)O15	177	0.000002572	2.963115098 Hartree
178	RY(1)H16	178	0.004413772	0.751883930 Hartree
179	RY(1)H17	179	0.000502436	0.666360996 Hartree
180	RY(1)H18	180	0.001409750	0.696656737 Hartree
181	RY(1)H19	181	0.001366738	0.744526394 Hartree

Quote

TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE.

WebMO Job Summary

263320: o-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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