WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₉H₈O₄
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-648.686407967 Hartree
Dipole Moment	3.8491 Debye
Server	batch (116450)
CPU time	66.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.0867048	0.03624857034
b	0.7481885	0.02495688200
c	0.4933960	0.01645791903

Partial Charges

Atom	Symbol	Charge
1	C	-0.554065
2	C	0.602113
3	O	-0.497282
4	C	0.284428
5	C	-0.156526
6	C	-0.128894
7	C	-0.126929
8	C	-0.176017
9	C	0.063617
10	C	0.545041
11	O	-0.572864
12	H	0.417616
13	O	-0.466495
14	H	0.175706
15	H	0.146144
16	H	0.149296
17	H	0.154035
18	O	-0.423062
19	H	0.192437
20	H	0.180106
21	H	0.191598

Molecular Orbitals

Display Range		- / 211
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.20796 Hartree
2	-	2	-19.20063 Hartree
3	-	2	-19.14787 Hartree
4	-	2	-19.13894 Hartree
5	-	2	-10.33531 Hartree
6	-	2	-10.32661 Hartree
7	-	2	-10.27793 Hartree
8	-	2	-10.22626 Hartree
9	-	2	-10.22009 Hartree
10	-	2	-10.21582 Hartree
11	-	2	-10.21385 Hartree
12	-	2	-10.21163 Hartree
13	-	2	-10.20415 Hartree
14	-	2	-1.11824 Hartree
15	-	2	-1.10675 Hartree
16	-	2	-1.03073 Hartree
17	-	2	-1.02369 Hartree
18	-	2	-0.87836 Hartree
19	-	2	-0.78738 Hartree
20	-	2	-0.77169 Hartree
21	-	2	-0.75423 Hartree
22	-	2	-0.68132 Hartree
23	-	2	-0.65240 Hartree
24	-	2	-0.61125 Hartree
25	-	2	-0.58881 Hartree
26	-	2	-0.53213 Hartree
27	-	2	-0.51463 Hartree
28	-	2	-0.50584 Hartree
29	-	2	-0.48564 Hartree
30	-	2	-0.48196 Hartree
31	-	2	-0.47115 Hartree
32	-	2	-0.45928 Hartree
33	-	2	-0.45320 Hartree
34	-	2	-0.44736 Hartree
35	-	2	-0.42087 Hartree
36	-	2	-0.41328 Hartree
37	-	2	-0.40091 Hartree
38	-	2	-0.39904 Hartree
39	-	2	-0.38543 Hartree
40	-	2	-0.37297 Hartree
41	-	2	-0.36453 Hartree
42	-	2	-0.32918 Hartree
43	-	2	-0.30806 Hartree
44	-	2	-0.29079 Hartree
45	-	2	-0.28536 Hartree
46	-	2	-0.27576 Hartree
47	-	2	-0.25919 Hartree
48	-	0	-0.06074 Hartree
49	-	0	-0.02343 Hartree
50	-	0	0.00660 Hartree
51	-	0	0.04088 Hartree
52	-	0	0.06646 Hartree
53	-	0	0.08180 Hartree
54	-	0	0.10837 Hartree
55	-	0	0.13133 Hartree
56	-	0	0.13743 Hartree
57	-	0	0.14985 Hartree
58	-	0	0.15737 Hartree
59	-	0	0.16272 Hartree
60	-	0	0.17414 Hartree
61	-	0	0.18595 Hartree
62	-	0	0.21273 Hartree
63	-	0	0.23020 Hartree
64	-	0	0.24830 Hartree
65	-	0	0.27901 Hartree
66	-	0	0.29923 Hartree
67	-	0	0.31219 Hartree
68	-	0	0.32530 Hartree
69	-	0	0.34335 Hartree
70	-	0	0.36429 Hartree
71	-	0	0.38597 Hartree
72	-	0	0.46056 Hartree
73	-	0	0.48049 Hartree
74	-	0	0.49534 Hartree
75	-	0	0.51219 Hartree
76	-	0	0.52111 Hartree
77	-	0	0.53201 Hartree
78	-	0	0.53832 Hartree
79	-	0	0.54526 Hartree
80	-	0	0.56873 Hartree
81	-	0	0.57998 Hartree
82	-	0	0.58454 Hartree
83	-	0	0.58970 Hartree
84	-	0	0.59695 Hartree
85	-	0	0.60753 Hartree
86	-	0	0.62071 Hartree
87	-	0	0.62696 Hartree
88	-	0	0.63515 Hartree
89	-	0	0.65572 Hartree
90	-	0	0.66423 Hartree
91	-	0	0.67889 Hartree
92	-	0	0.69497 Hartree
93	-	0	0.73241 Hartree
94	-	0	0.73886 Hartree
95	-	0	0.76265 Hartree
96	-	0	0.78646 Hartree
97	-	0	0.80720 Hartree
98	-	0	0.81782 Hartree
99	-	0	0.82606 Hartree
100	-	0	0.84817 Hartree
101	-	0	0.85482 Hartree
102	-	0	0.86536 Hartree
103	-	0	0.88306 Hartree
104	-	0	0.88617 Hartree
105	-	0	0.89595 Hartree
106	-	0	0.91523 Hartree
107	-	0	0.91897 Hartree
108	-	0	0.93006 Hartree
109	-	0	0.96856 Hartree
110	-	0	0.97363 Hartree
111	-	0	0.98590 Hartree
112	-	0	1.01074 Hartree
113	-	0	1.01773 Hartree
114	-	0	1.03542 Hartree
115	-	0	1.05374 Hartree
116	-	0	1.07781 Hartree
117	-	0	1.08232 Hartree
118	-	0	1.10234 Hartree
119	-	0	1.12884 Hartree
120	-	0	1.14863 Hartree
121	-	0	1.16703 Hartree
122	-	0	1.22029 Hartree
123	-	0	1.23276 Hartree
124	-	0	1.25660 Hartree
125	-	0	1.31338 Hartree
126	-	0	1.32978 Hartree
127	-	0	1.36680 Hartree
128	-	0	1.38711 Hartree
129	-	0	1.40435 Hartree
130	-	0	1.40816 Hartree
131	-	0	1.43163 Hartree
132	-	0	1.44088 Hartree
133	-	0	1.46359 Hartree
134	-	0	1.46676 Hartree
135	-	0	1.48673 Hartree
136	-	0	1.49387 Hartree
137	-	0	1.54019 Hartree
138	-	0	1.57596 Hartree
139	-	0	1.63414 Hartree
140	-	0	1.64446 Hartree
141	-	0	1.68025 Hartree
142	-	0	1.72072 Hartree
143	-	0	1.74780 Hartree
144	-	0	1.75421 Hartree
145	-	0	1.77390 Hartree
146	-	0	1.79309 Hartree
147	-	0	1.80054 Hartree
148	-	0	1.82195 Hartree
149	-	0	1.82623 Hartree
150	-	0	1.83990 Hartree
151	-	0	1.85476 Hartree
152	-	0	1.88184 Hartree
153	-	0	1.89896 Hartree
154	-	0	1.90774 Hartree
155	-	0	1.92954 Hartree
156	-	0	1.93827 Hartree
157	-	0	1.96763 Hartree
158	-	0	1.99061 Hartree
159	-	0	2.00453 Hartree
160	-	0	2.01288 Hartree
161	-	0	2.04783 Hartree
162	-	0	2.07479 Hartree
163	-	0	2.09492 Hartree
164	-	0	2.12010 Hartree
165	-	0	2.13213 Hartree
166	-	0	2.16135 Hartree
167	-	0	2.17781 Hartree
168	-	0	2.22605 Hartree
169	-	0	2.25221 Hartree
170	-	0	2.27886 Hartree
171	-	0	2.28286 Hartree
172	-	0	2.28716 Hartree
173	-	0	2.31262 Hartree
174	-	0	2.38238 Hartree
175	-	0	2.41159 Hartree
176	-	0	2.44967 Hartree
177	-	0	2.46422 Hartree
178	-	0	2.49248 Hartree
179	-	0	2.56607 Hartree
180	-	0	2.59459 Hartree
181	-	0	2.61319 Hartree
182	-	0	2.62948 Hartree
183	-	0	2.64546 Hartree
184	-	0	2.67063 Hartree
185	-	0	2.69516 Hartree
186	-	0	2.70189 Hartree
187	-	0	2.73192 Hartree
188	-	0	2.77260 Hartree
189	-	0	2.81957 Hartree
190	-	0	2.84376 Hartree
191	-	0	2.89836 Hartree
192	-	0	2.93319 Hartree
193	-	0	2.97270 Hartree
194	-	0	3.00961 Hartree
195	-	0	3.08124 Hartree
196	-	0	3.17351 Hartree
197	-	0	3.21756 Hartree
198	-	0	3.41415 Hartree
199	-	0	3.84892 Hartree
200	-	0	4.02125 Hartree
201	-	0	4.06383 Hartree
202	-	0	4.08544 Hartree
203	-	0	4.12546 Hartree
204	-	0	4.16868 Hartree
205	-	0	4.22935 Hartree
206	-	0	4.32342 Hartree
207	-	0	4.36214 Hartree
208	-	0	4.41466 Hartree
209	-	0	4.46930 Hartree
210	-	0	4.53426 Hartree
211	-	0	4.76695 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.79483
2	C	0.83494
3	O	-0.53930
4	C	0.32690
5	C	-0.27125
6	C	-0.20257
7	C	-0.24719
8	C	-0.17576
9	C	-0.21155
10	C	0.81870
11	O	-0.70666
12	H	0.50633
13	O	-0.59563
14	H	0.26786
15	H	0.24895
16	H	0.24891
17	H	0.25773
18	O	-0.55092
19	H	0.26728
20	H	0.25504
21	H	0.26301

Natural Atomic Orbitals

Display Range		- / 211
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996879	-10.204128533 Hartree
2	C1 Val(2s)	1.143166754	-0.223451474 Hartree
3	C1 Ryd(3s)	0.000215737	1.503546305 Hartree
4	C1 Ryd(4s)	0.000016459	4.092955670 Hartree
5	C1 Val(2p)	1.271929681	-0.110515512 Hartree
6	C1 Ryd(3p)	0.000906449	0.721095840 Hartree
7	C1 Val(2p)	1.254913716	-0.112741425 Hartree
8	C1 Ryd(3p)	0.000141425	0.622209635 Hartree
9	C1 Val(2p)	1.118190635	-0.100000487 Hartree
10	C1 Ryd(3p)	0.000973467	0.571533706 Hartree
11	C1 Ryd(3d)	0.001328575	2.078025978 Hartree
12	C1 Ryd(3d)	0.000701194	2.089702715 Hartree
13	C1 Ryd(3d)	0.000264134	1.846583873 Hartree
14	C1 Ryd(3d)	0.000807006	2.013914323 Hartree
15	C1 Ryd(3d)	0.001273065	2.189702550 Hartree
16	C2 Cor(1s)	1.999996217	-10.326581554 Hartree
17	C2 Val(2s)	0.797766649	-0.116497269 Hartree
18	C2 Ryd(3s)	0.005655986	1.312831551 Hartree
19	C2 Ryd(4s)	0.000330251	3.575439007 Hartree
20	C2 Val(2p)	0.693618829	0.055678611 Hartree
21	C2 Ryd(3p)	0.014084750	0.711490394 Hartree
22	C2 Val(2p)	0.763853359	-0.126017098 Hartree
23	C2 Ryd(3p)	0.002273247	0.619486070 Hartree
24	C2 Val(2p)	0.866609419	-0.006952653 Hartree
25	C2 Ryd(3p)	0.010010933	0.723864998 Hartree
26	C2 Ryd(3d)	0.002778356	2.137167516 Hartree
27	C2 Ryd(3d)	0.003665303	2.491099728 Hartree
28	C2 Ryd(3d)	0.000825514	1.979975988 Hartree
29	C2 Ryd(3d)	0.001453660	2.423872838 Hartree
30	C2 Ryd(3d)	0.002134785	2.418473175 Hartree
31	O3 Cor(1s)	1.999998822	-19.200584208 Hartree
32	O3 Val(2s)	1.593198167	-0.717940996 Hartree
33	O3 Ryd(3s)	0.000998102	2.160623718 Hartree
34	O3 Ryd(4s)	0.000066115	3.887992965 Hartree
35	O3 Val(2p)	1.389301093	-0.306559509 Hartree
36	O3 Ryd(3p)	0.000801698	1.508760446 Hartree
37	O3 Val(2p)	1.821424218	-0.326219226 Hartree
38	O3 Ryd(3p)	0.001942865	1.165944905 Hartree
39	O3 Val(2p)	1.721589120	-0.336342538 Hartree
40	O3 Ryd(3p)	0.001647275	1.184494412 Hartree
41	O3 Ryd(3d)	0.000212946	2.104452995 Hartree
42	O3 Ryd(3d)	0.002473922	2.463156321 Hartree
43	O3 Ryd(3d)	0.002220129	1.870808538 Hartree
44	O3 Ryd(3d)	0.001142554	2.364587014 Hartree
45	O3 Ryd(3d)	0.002287866	2.026055022 Hartree
46	C4 Cor(1s)	1.999996955	-10.277897701 Hartree
47	C4 Val(2s)	0.834003684	-0.093718094 Hartree
48	C4 Ryd(3s)	0.001276101	1.241067834 Hartree
49	C4 Ryd(4s)	0.000133531	4.170922994 Hartree
50	C4 Val(2p)	0.778618530	-0.021253338 Hartree
51	C4 Ryd(3p)	0.006700684	1.079259501 Hartree
52	C4 Val(2p)	1.075146073	-0.035861481 Hartree
53	C4 Ryd(3p)	0.003498509	0.921509826 Hartree
54	C4 Val(2p)	0.965003938	-0.121919634 Hartree
55	C4 Ryd(3p)	0.003147569	0.718297252 Hartree
56	C4 Ryd(3d)	0.001604484	2.422418606 Hartree
57	C4 Ryd(3d)	0.001098331	2.159128003 Hartree
58	C4 Ryd(3d)	0.000751884	1.970344080 Hartree
59	C4 Ryd(3d)	0.001487181	2.408393230 Hartree
60	C4 Ryd(3d)	0.000631194	2.274368105 Hartree
61	C5 Cor(1s)	1.999997728	-10.213843323 Hartree
62	C5 Val(2s)	0.970479555	-0.116790925 Hartree
63	C5 Ryd(3s)	0.000762243	1.141369541 Hartree
64	C5 Ryd(4s)	0.000086851	4.150164388 Hartree
65	C5 Val(2p)	1.112878104	-0.047241337 Hartree
66	C5 Ryd(3p)	0.004599442	0.867307480 Hartree
67	C5 Val(2p)	1.144671446	-0.059274932 Hartree
68	C5 Ryd(3p)	0.004315228	0.926492206 Hartree
69	C5 Val(2p)	1.029090795	-0.121278918 Hartree
70	C5 Ryd(3p)	0.000906470	0.664162066 Hartree
71	C5 Ryd(3d)	0.000948856	2.312312066 Hartree
72	C5 Ryd(3d)	0.000541257	1.978744195 Hartree
73	C5 Ryd(3d)	0.000515504	1.898608510 Hartree
74	C5 Ryd(3d)	0.000768252	2.327600142 Hartree
75	C5 Ryd(3d)	0.000687885	2.149452299 Hartree
76	C6 Cor(1s)	1.999997871	-10.220047449 Hartree
77	C6 Val(2s)	0.969707067	-0.117444666 Hartree
78	C6 Ryd(3s)	0.000436189	1.300363360 Hartree
79	C6 Ryd(4s)	0.000055760	3.940525576 Hartree
80	C6 Val(2p)	1.072739629	-0.033089346 Hartree
81	C6 Ryd(3p)	0.003627820	0.735917374 Hartree
82	C6 Val(2p)	1.181361200	-0.063524377 Hartree
83	C6 Ryd(3p)	0.004963224	1.031976147 Hartree
84	C6 Val(2p)	0.965347219	-0.115793921 Hartree
85	C6 Ryd(3p)	0.000797159	0.609141303 Hartree
86	C6 Ryd(3d)	0.000897629	2.301729504 Hartree
87	C6 Ryd(3d)	0.000565493	2.011912906 Hartree
88	C6 Ryd(3d)	0.000424898	1.852384473 Hartree
89	C6 Ryd(3d)	0.000919921	2.307025958 Hartree
90	C6 Ryd(3d)	0.000732503	2.152225168 Hartree
91	C7 Cor(1s)	1.999997847	-10.211634700 Hartree
92	C7 Val(2s)	0.965923303	-0.111154820 Hartree
93	C7 Ryd(3s)	0.000428523	1.288440413 Hartree
94	C7 Ryd(4s)	0.000060430	3.968884679 Hartree
95	C7 Val(2p)	1.191078799	-0.068706929 Hartree
96	C7 Ryd(3p)	0.004847152	1.067069906 Hartree
97	C7 Val(2p)	1.060041549	-0.017749529 Hartree
98	C7 Ryd(3p)	0.003949631	0.677011458 Hartree
99	C7 Val(2p)	1.016433693	-0.116765134 Hartree
100	C7 Ryd(3p)	0.000991361	0.639994654 Hartree
101	C7 Ryd(3d)	0.000810318	2.331541731 Hartree
102	C7 Ryd(3d)	0.000516825	1.877795098 Hartree
103	C7 Ryd(3d)	0.000499429	1.971676345 Hartree
104	C7 Ryd(3d)	0.000954704	2.310272008 Hartree
105	C7 Ryd(3d)	0.000654670	2.158482454 Hartree
106	C8 Cor(1s)	1.999997793	-10.215786470 Hartree
107	C8 Val(2s)	0.961710100	-0.105656034 Hartree
108	C8 Ryd(3s)	0.000575069	1.235101016 Hartree
109	C8 Ryd(4s)	0.000064900	4.040748051 Hartree
110	C8 Val(2p)	1.077984648	-0.035052612 Hartree
111	C8 Ryd(3p)	0.003885072	0.807548065 Hartree
112	C8 Val(2p)	1.167293320	-0.051734336 Hartree
113	C8 Ryd(3p)	0.005129779	1.051942289 Hartree
114	C8 Val(2p)	0.954890124	-0.115451460 Hartree
115	C8 Ryd(3p)	0.000775491	0.638545754 Hartree
116	C8 Ryd(3d)	0.000872853	2.346897746 Hartree
117	C8 Ryd(3d)	0.000526297	1.974479930 Hartree
118	C8 Ryd(3d)	0.000529782	1.867172556 Hartree
119	C8 Ryd(3d)	0.000870063	2.337438119 Hartree
120	C8 Ryd(3d)	0.000659685	2.169767231 Hartree
121	C9 Cor(1s)	1.999997883	-10.226237090 Hartree
122	C9 Val(2s)	0.918038995	-0.102963604 Hartree
123	C9 Ryd(3s)	0.000955530	1.092226120 Hartree
124	C9 Ryd(4s)	0.000087015	4.221977215 Hartree
125	C9 Val(2p)	1.104895932	-0.055157993 Hartree
126	C9 Ryd(3p)	0.005881154	1.075765387 Hartree
127	C9 Val(2p)	1.100140578	-0.065220980 Hartree
128	C9 Ryd(3p)	0.004397010	1.289955567 Hartree
129	C9 Val(2p)	1.073386334	-0.125296969 Hartree
130	C9 Ryd(3p)	0.000706641	0.725430253 Hartree
131	C9 Ryd(3d)	0.000920171	2.401389564 Hartree
132	C9 Ryd(3d)	0.000508306	2.008042497 Hartree
133	C9 Ryd(3d)	0.000383599	1.955114335 Hartree
134	C9 Ryd(3d)	0.000716830	2.450863223 Hartree
135	C9 Ryd(3d)	0.000534972	2.229619725 Hartree
136	C10 Cor(1s)	1.999996543	-10.335281800 Hartree
137	C10 Val(2s)	0.770441654	-0.109405731 Hartree
138	C10 Ryd(3s)	0.003757678	1.521658151 Hartree
139	C10 Ryd(4s)	0.000446047	3.119185474 Hartree
140	C10 Val(2p)	0.706077062	0.009628729 Hartree
141	C10 Ryd(3p)	0.013651943	0.815012874 Hartree
142	C10 Val(2p)	0.879393831	0.003825101 Hartree
143	C10 Ryd(3p)	0.013533624	0.712967463 Hartree
144	C10 Val(2p)	0.781783426	-0.139298372 Hartree
145	C10 Ryd(3p)	0.001146677	0.575793651 Hartree
146	C10 Ryd(3d)	0.002041455	2.501312804 Hartree
147	C10 Ryd(3d)	0.002436991	2.042358161 Hartree
148	C10 Ryd(3d)	0.001548563	2.017293577 Hartree
149	C10 Ryd(3d)	0.004600543	2.565067517 Hartree
150	C10 Ryd(3d)	0.000444223	2.323106247 Hartree
151	O11 Cor(1s)	1.999998331	-19.207929553 Hartree
152	O11 Val(2s)	1.689642131	-0.775138079 Hartree
153	O11 Ryd(3s)	0.000859608	1.947818070 Hartree
154	O11 Ryd(4s)	0.000114177	3.736605940 Hartree
155	O11 Val(2p)	1.564201035	-0.336405487 Hartree
156	O11 Ryd(3p)	0.001726966	1.138464238 Hartree
157	O11 Val(2p)	1.623684303	-0.342139865 Hartree
158	O11 Ryd(3p)	0.000798773	1.344096816 Hartree
159	O11 Val(2p)	1.815078480	-0.340372616 Hartree
160	O11 Ryd(3p)	0.000746874	0.968628804 Hartree
161	O11 Ryd(3d)	0.001629471	2.023009744 Hartree
162	O11 Ryd(3d)	0.001856938	1.904175677 Hartree
163	O11 Ryd(3d)	0.000785954	1.710456897 Hartree
164	O11 Ryd(3d)	0.003680296	2.491036280 Hartree
165	O11 Ryd(3d)	0.001854425	2.124298790 Hartree
166	H12 Val(1s)	0.490412955	0.111291861 Hartree
167	H12 Ryd(2s)	0.003258075	0.645601460 Hartree
168	O13 Cor(1s)	1.999998986	-19.147702031 Hartree
169	O13 Val(2s)	1.705617948	-0.677286947 Hartree
170	O13 Ryd(3s)	0.000308465	1.999580344 Hartree
171	O13 Ryd(4s)	0.000051750	3.633360287 Hartree
172	O13 Val(2p)	1.747276961	-0.274265287 Hartree
173	O13 Ryd(3p)	0.001346636	1.222787526 Hartree
174	O13 Val(2p)	1.672299418	-0.280215266 Hartree
175	O13 Ryd(3p)	0.000569602	1.289633436 Hartree
176	O13 Val(2p)	1.453865638	-0.253968582 Hartree
177	O13 Ryd(3p)	0.000545524	1.029157046 Hartree
178	O13 Ryd(3d)	0.004180024	2.399211011 Hartree
179	O13 Ryd(3d)	0.001557787	1.879547692 Hartree
180	O13 Ryd(3d)	0.002730685	1.925948460 Hartree
181	O13 Ryd(3d)	0.004037538	2.151188911 Hartree
182	O13 Ryd(3d)	0.001238673	2.054714731 Hartree
183	H14 Val(1s)	0.730735743	0.109268159 Hartree
184	H14 Ryd(2s)	0.001406963	0.605100076 Hartree
185	H15 Val(1s)	0.750354808	0.093139017 Hartree
186	H15 Ryd(2s)	0.000691279	0.563992141 Hartree
187	H16 Val(1s)	0.750347426	0.088343349 Hartree
188	H16 Ryd(2s)	0.000740174	0.561772872 Hartree
189	H17 Val(1s)	0.741213544	0.090256885 Hartree
190	H17 Ryd(2s)	0.001057997	0.573796978 Hartree
191	O18 Cor(1s)	1.999998957	-19.138783146 Hartree
192	O18 Val(2s)	1.698410888	-0.662590276 Hartree
193	O18 Ryd(3s)	0.000714386	1.910612965 Hartree
194	O18 Ryd(4s)	0.000048129	3.597449413 Hartree
195	O18 Val(2p)	1.632822249	-0.279004350 Hartree
196	O18 Ryd(3p)	0.000650188	1.268001499 Hartree
197	O18 Val(2p)	1.409953841	-0.240253546 Hartree
198	O18 Ryd(3p)	0.000603618	1.039963606 Hartree
199	O18 Val(2p)	1.791656321	-0.255647045 Hartree
200	O18 Ryd(3p)	0.001246882	1.200515651 Hartree
201	O18 Ryd(3d)	0.003596770	1.980870951 Hartree
202	O18 Ryd(3d)	0.004403820	2.292686676 Hartree
203	O18 Ryd(3d)	0.000856348	1.854521219 Hartree
204	O18 Ryd(3d)	0.003640640	2.293628077 Hartree
205	O18 Ryd(3d)	0.002317074	2.024688063 Hartree
206	H19 Val(1s)	0.731772723	0.101507023 Hartree
207	H19 Ryd(2s)	0.000942347	0.637802773 Hartree
208	H20 Val(1s)	0.744178533	0.076649972 Hartree
209	H20 Ryd(2s)	0.000779841	0.687968460 Hartree
210	H21 Val(1s)	0.735936157	0.083202898 Hartree
211	H21 Ryd(2s)	0.001054339	0.700578627 Hartree

Natural Hybrid Orbitals

Display Range		- / 211
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996879	-10.204128533 Hartree
2	CR(1)C2 s(100.00%)	1.999996217	-10.326581554 Hartree
3	CR(1)O3 s(100.00%)	1.999998822	-19.200584208 Hartree
4	CR(1)C4 s(100.00%)	1.999996955	-10.277897701 Hartree
5	CR(1)C5 s(100.00%)	1.999997728	-10.213843323 Hartree
6	CR(1)C6 s(100.00%)	1.999997871	-10.220047449 Hartree
7	CR(1)C7 s(100.00%)	1.999997847	-10.211634700 Hartree
8	CR(1)C8 s(100.00%)	1.999997793	-10.215786470 Hartree
9	CR(1)C9 s(100.00%)	1.999997883	-10.226237090 Hartree
10	CR(1)C10 s(100.00%)	1.999996543	-10.335281800 Hartree
11	CR(1)O11 s(100.00%)	1.999998331	-19.207929553 Hartree
12	CR(1)O13 s(100.00%)	1.999998986	-19.147702031 Hartree
13	CR(1)O18 s(100.00%)	1.999998957	-19.138783146 Hartree
14	LP(1)O3 s(37.37%)p1.67(62.53%)d0.00(0.09%)	1.923129005	-0.485249282 Hartree
15	LP(2)O3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.824658980	-0.327655403 Hartree
16	LP(1)O11 s(45.20%)p1.21(54.72%)d0.00(0.08%)	1.974864422	-0.548459468 Hartree
17	LP(2)O11 s(0.01%)p99.99(99.85%)d10.08(0.14%)	1.817888945	-0.342280459 Hartree
18	LP(1)O13 s(59.00%)p0.69(40.95%)d0.00(0.05%)	1.976714251	-0.560863787 Hartree
19	LP(2)O13 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.841801880	-0.268094187 Hartree
20	LP(1)O18 s(57.21%)p0.75(42.73%)d0.00(0.06%)	1.977139400	-0.541089829 Hartree
21	LP(2)O18 s(0.08%)p99.99(99.69%)d2.87(0.23%)	1.833321146	-0.252739929 Hartree
22	BD(1)C1(C2) 1s(25.83%)p2.87(74.09%)d0.00(0.08%)	1.051436161	-0.111941592 Hartree
23	BD(1)C2(C1) 2s(40.51%)p1.47(59.43%)d0.00(0.06%)	1.000847402	-0.109721292 Hartree
24	BD(1)C1(H19) 1s(25.23%)p2.96(74.70%)d0.00(0.08%)	1.256973402	-0.136228434 Hartree
25	BD(1)H19(C1) 19s(100.00%)	0.731772391	0.101908196 Hartree
26	BD(1)C1(H20) 1s(24.50%)p3.08(75.42%)d0.00(0.08%)	1.239187798	-0.141606678 Hartree
27	BD(1)H20(C1) 20s(100.00%)	0.744177840	0.077219854 Hartree
28	BD(1)C1(H21) 1s(24.41%)p3.09(75.51%)d0.00(0.08%)	1.245333119	-0.141141873 Hartree
29	BD(1)H21(C1) 21s(100.00%)	0.735934484	0.084098523 Hartree
30	BD(1)C2(O3) 2s(25.36%)p2.93(74.38%)d0.01(0.26%)	0.678475546	-0.017720157 Hartree
31	BD(1)O3(C2) 3s(29.64%)p2.37(70.24%)d0.00(0.12%)	1.430674768	-0.438461727 Hartree
32	BD(1)C2(O18) 2s(33.99%)p1.94(65.85%)d0.00(0.15%)	0.685580837	0.102270546 Hartree
33	BD(1)O18(C2) 18s(42.67%)p1.33(56.96%)d0.01(0.37%)	1.326623354	-0.400510552 Hartree
34	BD(2)C2(O18) 2s(0.00%)p1.00(99.74%)d0.00(0.26%)	0.763699505	-0.124265133 Hartree
35	BD(2)O18(C2) 18s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.411222065	-0.240489419 Hartree
36	BD(1)O3(C4) 3s(32.92%)p2.03(66.95%)d0.00(0.13%)	1.355160416	-0.434674934 Hartree
37	BD(1)C4(O3) 4s(24.58%)p3.06(75.24%)d0.01(0.18%)	0.668100676	-0.033981580 Hartree
38	BD(1)C4(C5) 4s(37.63%)p1.66(62.32%)d0.00(0.05%)	1.012005941	-0.046143100 Hartree
39	BD(1)C5(C4) 5s(34.60%)p1.89(65.33%)d0.00(0.07%)	0.991886895	-0.031242962 Hartree
40	BD(1)C4(C9) 4s(37.59%)p1.66(62.35%)d0.00(0.05%)	0.987450942	-0.039208946 Hartree
41	BD(1)C9(C4) 9s(35.23%)p1.84(64.71%)d0.00(0.05%)	1.025563483	-0.052596113 Hartree
42	BD(2)C4(C9) 4s(0.04%)p99.99(99.92%)d0.88(0.04%)	0.989696222	-0.139533259 Hartree
43	BD(2)C9(C4) 9s(0.02%)p99.99(99.96%)d0.83(0.02%)	1.072000412	-0.131310253 Hartree
44	BD(1)C5(C6) 5s(35.97%)p1.78(63.97%)d0.00(0.06%)	1.003209093	-0.025115828 Hartree
45	BD(1)C6(C5) 6s(35.26%)p1.83(64.68%)d0.00(0.07%)	0.988581822	-0.020874272 Hartree
46	BD(2)C5(C6) 5s(0.01%)p1.00(99.95%)d0.00(0.04%)	1.017482390	-0.128393492 Hartree
47	BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.960000127	-0.125076499 Hartree
48	BD(1)C5(H17) 5s(29.34%)p2.41(70.59%)d0.00(0.07%)	1.250015826	-0.142779090 Hartree
49	BD(1)H17(C5) 17s(100.00%)	0.741211673	0.091115962 Hartree
50	BD(1)C6(C7) 6s(35.49%)p1.82(64.44%)d0.00(0.06%)	1.000841582	-0.024846073 Hartree
51	BD(1)C7(C6) 7s(35.03%)p1.85(64.91%)d0.00(0.06%)	0.995784093	-0.022274058 Hartree
52	BD(1)C6(H16) 6s(29.16%)p2.43(70.76%)d0.00(0.07%)	1.245068012	-0.141970290 Hartree
53	BD(1)H16(C6) 16s(100.00%)	0.750346276	0.089008137 Hartree
54	BD(1)C7(C8) 7s(35.39%)p1.82(64.54%)d0.00(0.07%)	0.992933911	-0.015143157 Hartree
55	BD(1)C8(C7) 8s(36.14%)p1.77(63.80%)d0.00(0.06%)	1.001605857	-0.018430942 Hartree
56	BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.005525926	-0.122899896 Hartree
57	BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.939417060	-0.120378475 Hartree
58	BD(1)C7(H15) 7s(29.50%)p2.39(70.43%)d0.00(0.07%)	1.244858400	-0.137137625 Hartree
59	BD(1)H15(C7) 15s(100.00%)	0.750353707	0.093789672 Hartree
60	BD(1)C8(C9) 8s(34.42%)p1.90(65.51%)d0.00(0.07%)	0.961329583	-0.015046651 Hartree
61	BD(1)C9(C8) 9s(34.45%)p1.90(65.50%)d0.00(0.04%)	1.025862431	-0.041008048 Hartree
62	BD(1)C8(H14) 8s(29.36%)p2.40(70.56%)d0.00(0.07%)	1.264136303	-0.137522677 Hartree
63	BD(1)H14(C8) 14s(100.00%)	0.730729473	0.110862211 Hartree
64	BD(1)C9(C10) 9s(30.25%)p2.30(69.70%)d0.00(0.05%)	1.075094139	-0.114906848 Hartree
65	BD(1)C10(C9) 10s(38.87%)p1.57(61.07%)d0.00(0.06%)	0.968917901	-0.085523647 Hartree
66	BD(1)C10(O11) 10s(27.03%)p2.69(72.74%)d0.01(0.23%)	0.694227839	-0.039711536 Hartree
67	BD(1)O11(C10) 11s(33.93%)p1.94(65.91%)d0.00(0.16%)	1.400030341	-0.458380242 Hartree
68	BD(1)C10(O13) 10s(33.83%)p1.95(66.01%)d0.00(0.16%)	0.698530888	0.066134573 Hartree
69	BD(1)O13(C10) 13s(40.82%)p1.44(58.85%)d0.01(0.33%)	1.317391706	-0.399861268 Hartree
70	BD(2)C10(O13) 10s(0.16%)p99.99(99.57%)d1.68(0.27%)	0.782052074	-0.134677975 Hartree
71	BD(2)O13(C10) 13s(0.14%)p99.99(99.56%)d2.11(0.30%)	1.457352411	-0.254918420 Hartree
72	BD(1)O11(H12) 11s(20.81%)p3.79(78.97%)d0.01(0.21%)	1.511480157	-0.445377840 Hartree
73	BD(1)H12(O11) 12s(100.00%)	0.490341020	0.119400858 Hartree
74	RY(1)C1 s(5.09%)p16.38(83.44%)d2.25(11.46%)	0.000850846	0.828337113 Hartree
75	RY(2)C1 s(21.52%)p3.25(70.00%)d0.39(8.48%)	0.000434768	1.068330508 Hartree
76	RY(3)C1 s(1.75%)p20.49(35.86%)d35.66(62.40%)	0.000260103	1.541053010 Hartree
77	RY(4)C1 s(6.91%)p4.07(28.14%)d9.40(64.95%)	0.000194361	1.554558937 Hartree
78	RY(5)C1 s(42.11%)p0.25(10.40%)d1.13(47.49%)	0.000078873	1.902428736 Hartree
79	RY(6)C1 s(2.02%)p28.42(57.42%)d20.07(40.56%)	0.000037616	1.209824884 Hartree
80	RY(7)C1 s(7.98%)p0.22(1.75%)d11.32(90.27%)	0.000018849	1.986369826 Hartree
81	RY(8)C1 s(25.82%)p0.06(1.52%)d2.81(72.66%)	0.000014767	2.489879657 Hartree
82	RY(9)C1 s(81.33%)p0.04(3.44%)d0.19(15.23%)	0.000005888	3.022859251 Hartree
83	RY(10)C1 s(5.50%)p1.51(8.32%)d15.67(86.18%)	0.000001744	2.109838349 Hartree
84	RY(1)C2 s(18.98%)p4.26(80.78%)d0.01(0.24%)	0.017601484	0.759186373 Hartree
85	RY(2)C2 s(0.28%)p99.99(59.01%)d99.99(40.72%)	0.009728936	1.448775624 Hartree
86	RY(3)C2 s(0.46%)p3.56(1.64%)d99.99(97.90%)	0.002894013	2.108975582 Hartree
87	RY(4)C2 s(2.47%)p12.14(29.97%)d27.36(67.56%)	0.002455522	1.927622837 Hartree
88	RY(5)C2 s(0.33%)p99.99(77.85%)d66.21(21.82%)	0.001649399	0.912166073 Hartree
89	RY(6)C2 s(33.42%)p0.51(17.15%)d1.48(49.43%)	0.001456838	1.757220960 Hartree
90	RY(7)C2 s(53.48%)p0.10(5.10%)d0.77(41.42%)	0.000411059	1.786845256 Hartree
91	RY(8)C2 s(3.52%)p5.99(21.07%)d21.45(75.42%)	0.000156885	1.702474484 Hartree
92	RY(9)C2 s(84.08%)p0.08(7.05%)d0.11(8.86%)	0.000075782	3.628396253 Hartree
93	RY(10)C2 s(3.12%)p0.32(0.99%)d30.76(95.89%)	0.000027836	2.317685450 Hartree
94	RY(1)O3 s(3.08%)p30.00(92.33%)d1.49(4.59%)	0.002019833	1.164712109 Hartree
95	RY(2)O3 s(9.45%)p8.70(82.16%)d0.89(8.39%)	0.001864892	1.203851790 Hartree
96	RY(3)O3 s(64.88%)p0.31(19.82%)d0.24(15.30%)	0.001152508	1.977532878 Hartree
97	RY(4)O3 s(10.82%)p5.65(61.21%)d2.58(27.96%)	0.000353257	2.063382832 Hartree
98	RY(5)O3 s(0.01%)p1.00(1.07%)d92.72(98.93%)	0.000149126	2.102159999 Hartree
99	RY(6)O3 s(22.70%)p0.08(1.72%)d3.33(75.58%)	0.000048299	2.463534420 Hartree
100	RY(7)O3 s(6.02%)p4.14(24.93%)d11.48(69.06%)	0.000036148	1.939032772 Hartree
101	RY(8)O3 s(37.76%)p0.27(10.20%)d1.38(52.03%)	0.000027242	2.783815660 Hartree
102	RY(9)O3 s(0.42%)p1.52(0.64%)d99.99(98.94%)	0.000023557	1.897118769 Hartree
103	RY(10)O3 s(44.94%)p0.14(6.32%)d1.08(48.75%)	0.000008037	3.140714186 Hartree
104	RY(1)C4 s(0.56%)p99.99(92.56%)d12.38(6.88%)	0.005904150	1.193906194 Hartree
105	RY(2)C4 s(0.29%)p99.99(98.58%)d3.87(1.13%)	0.003397714	0.930983120 Hartree
106	RY(3)C4 s(1.43%)p66.80(95.69%)d2.01(2.88%)	0.002191286	0.800572608 Hartree
107	RY(4)C4 s(4.30%)p0.18(0.76%)d22.09(94.94%)	0.001379039	2.389774581 Hartree
108	RY(5)C4 s(30.56%)p0.01(0.34%)d2.26(69.10%)	0.001282475	1.872792176 Hartree
109	RY(6)C4 s(1.91%)p0.70(1.35%)d50.53(96.74%)	0.000773985	1.921390325 Hartree
110	RY(7)C4 s(44.99%)p0.03(1.39%)d1.19(53.61%)	0.000695425	1.675590818 Hartree
111	RY(8)C4 s(17.73%)p0.46(8.16%)d4.18(74.11%)	0.000131055	2.151095561 Hartree
112	RY(9)C4 s(92.09%)p0.01(0.51%)d0.08(7.40%)	0.000081134	4.069914137 Hartree
113	RY(10)C4 s(6.28%)p0.13(0.83%)d14.79(92.89%)	0.000011648	2.345804249 Hartree
114	RY(1)C5 s(0.12%)p99.99(94.76%)d42.18(5.12%)	0.004312217	1.209640100 Hartree
115	RY(2)C5 s(0.16%)p99.99(97.34%)d15.34(2.49%)	0.002729268	0.765012915 Hartree
116	RY(3)C5 s(11.23%)p2.09(23.46%)d5.82(65.31%)	0.000600499	1.515920422 Hartree
117	RY(4)C5 s(3.72%)p15.25(56.80%)d10.60(39.48%)	0.000483281	1.129429771 Hartree
118	RY(5)C5 s(66.16%)p0.20(13.07%)d0.31(20.77%)	0.000344756	1.315934279 Hartree
119	RY(6)C5 s(16.75%)p0.05(0.83%)d4.92(82.42%)	0.000097068	2.197542848 Hartree
120	RY(7)C5 s(87.12%)p0.01(0.49%)d0.14(12.39%)	0.000047102	3.852815753 Hartree
121	RY(8)C5 s(10.69%)p0.53(5.64%)d7.82(83.67%)	0.000025934	2.248016562 Hartree
122	RY(9)C5 s(2.60%)p2.79(7.24%)d34.74(90.17%)	0.000012349	1.866606244 Hartree
123	RY(10)C5 s(1.53%)p0.36(0.54%)d64.13(97.93%)	0.000005208	2.298239259 Hartree
124	RY(1)C6 s(0.15%)p99.99(92.25%)d51.04(7.60%)	0.004642668	1.249255158 Hartree
125	RY(2)C6 s(0.01%)p99.99(98.68%)d99.99(1.31%)	0.002115960	0.698355779 Hartree
126	RY(3)C6 s(0.01%)p1.00(0.93%)d99.99(99.07%)	0.000696918	1.914033076 Hartree
127	RY(4)C6 s(0.19%)p99.99(88.58%)d57.75(11.23%)	0.000353662	0.702798702 Hartree
128	RY(5)C6 s(14.21%)p0.07(1.06%)d5.96(84.73%)	0.000119232	2.140993533 Hartree
129	RY(6)C6 s(85.24%)p0.01(0.44%)d0.17(14.32%)	0.000103407	1.305292403 Hartree
130	RY(7)C6 s(95.37%)p0.00(0.28%)d0.05(4.35%)	0.000040088	4.049303945 Hartree
131	RY(8)C6 s(2.19%)p3.33(7.30%)d41.24(90.50%)	0.000007247	2.127131085 Hartree
132	RY(9)C6 s(2.62%)p0.28(0.73%)d36.92(96.65%)	0.000003638	2.319842984 Hartree
133	RY(10)C6 s(0.10%)p99.99(9.92%)d99.99(89.98%)	0.000001348	1.719109928 Hartree
134	RY(1)C7 s(0.04%)p99.99(92.46%)d99.99(7.49%)	0.004588992	1.243576821 Hartree
135	RY(2)C7 s(0.15%)p99.99(98.39%)d9.99(1.47%)	0.002221610	0.701412702 Hartree
136	RY(3)C7 s(0.10%)p37.71(3.95%)d99.99(95.94%)	0.000545815	1.872962464 Hartree
137	RY(4)C7 s(0.03%)p99.99(87.15%)d99.99(12.82%)	0.000458908	0.733048660 Hartree
138	RY(5)C7 s(23.30%)p0.06(1.47%)d3.23(75.23%)	0.000122425	2.123366683 Hartree
139	RY(6)C7 s(75.24%)p0.00(0.14%)d0.33(24.62%)	0.000098558	1.455309317 Hartree
140	RY(7)C7 s(94.26%)p0.00(0.36%)d0.06(5.38%)	0.000043317	3.886558755 Hartree
141	RY(8)C7 s(2.17%)p1.86(4.04%)d43.13(93.78%)	0.000003716	2.173144055 Hartree
142	RY(9)C7 s(1.08%)p7.59(8.22%)d83.71(90.70%)	0.000002106	1.841790180 Hartree
143	RY(10)C7 s(3.70%)p1.07(3.97%)d24.98(92.33%)	0.000002612	2.243077432 Hartree
144	RY(1)C8 s(0.03%)p99.99(95.26%)d99.99(4.71%)	0.005117209	1.235959834 Hartree
145	RY(2)C8 s(0.07%)p99.99(97.12%)d42.29(2.81%)	0.002644252	0.794269954 Hartree
146	RY(3)C8 s(0.18%)p99.99(21.73%)d99.99(78.09%)	0.000733434	1.635537644 Hartree
147	RY(4)C8 s(0.07%)p99.99(69.41%)d99.99(30.52%)	0.000391021	0.972935184 Hartree
148	RY(5)C8 s(84.50%)p0.01(0.78%)d0.17(14.72%)	0.000212569	1.214107473 Hartree
149	RY(6)C8 s(14.58%)p0.10(1.43%)d5.76(83.99%)	0.000101960	2.248876235 Hartree
150	RY(7)C8 s(80.57%)p0.01(1.17%)d0.23(18.26%)	0.000034420	3.749289248 Hartree
151	RY(8)C8 s(12.97%)p0.35(4.57%)d6.36(82.47%)	0.000030507	2.493919327 Hartree
152	RY(9)C8 s(0.26%)p32.72(8.57%)d99.99(91.17%)	0.000009469	1.744489544 Hartree
153	RY(10)C8 s(6.86%)p0.02(0.13%)d13.56(93.01%)	0.000003540	2.363740620 Hartree
154	RY(1)C9 s(0.24%)p99.99(97.51%)d9.23(2.24%)	0.005913638	1.178437815 Hartree
155	RY(2)C9 s(1.96%)p47.46(92.87%)d2.64(5.17%)	0.004450945	1.369371435 Hartree
156	RY(3)C9 s(33.23%)p0.79(26.12%)d1.22(40.65%)	0.000784974	1.340692936 Hartree
157	RY(4)C9 s(51.15%)p0.51(25.86%)d0.45(23.00%)	0.000724612	1.270101296 Hartree
158	RY(5)C9 s(2.10%)p21.18(44.54%)d25.37(53.36%)	0.000597775	1.381542658 Hartree
159	RY(6)C9 s(0.03%)p94.03(3.16%)d99.99(96.80%)	0.000227589	1.851655707 Hartree
160	RY(7)C9 s(7.91%)p0.28(2.19%)d11.36(89.90%)	0.000189811	2.431181791 Hartree
161	RY(8)C9 s(83.45%)p0.02(1.47%)d0.18(15.08%)	0.000073543	3.772884120 Hartree
162	RY(9)C9 s(14.73%)p0.42(6.21%)d5.37(79.06%)	0.000063900	2.463635292 Hartree
163	RY(10)C9 s(5.23%)p0.04(0.20%)d18.09(94.57%)	0.000005815	2.382062551 Hartree
164	RY(1)C10 s(4.29%)p22.25(95.37%)d0.08(0.35%)	0.020201366	0.805756307 Hartree
165	RY(2)C10 s(6.93%)p7.02(48.63%)d6.42(44.45%)	0.008462205	1.507624469 Hartree
166	RY(3)C10 s(0.43%)p0.59(0.26%)d99.99(99.31%)	0.003392605	2.122167358 Hartree
167	RY(4)C10 s(24.89%)p0.80(19.93%)d2.22(55.18%)	0.002474253	1.984548278 Hartree
168	RY(5)C10 s(0.75%)p45.24(34.05%)d86.62(65.20%)	0.001193587	1.630235106 Hartree
169	RY(6)C10 s(1.33%)p6.62(8.84%)d67.33(89.83%)	0.001072702	2.103699340 Hartree
170	RY(7)C10 s(61.43%)p0.43(26.63%)d0.19(11.95%)	0.000419058	1.878697262 Hartree
171	RY(8)C10 s(87.39%)p0.06(5.40%)d0.08(7.21%)	0.000262622	2.505057895 Hartree
172	RY(9)C10 s(6.57%)p9.18(60.35%)d5.03(33.08%)	0.000090319	1.371142360 Hartree
173	RY(10)C10 s(6.10%)p0.19(1.16%)d15.21(92.74%)	0.000006297	2.243355856 Hartree
174	RY(1)O11 s(44.39%)p1.18(52.40%)d0.07(3.21%)	0.001021101	1.540454575 Hartree
175	RY(2)O11 s(0.80%)p99.99(90.66%)d10.74(8.55%)	0.000705152	1.017512014 Hartree
176	RY(3)O11 s(39.25%)p1.05(41.25%)d0.50(19.51%)	0.000471536	1.829437816 Hartree
177	RY(4)O11 s(14.23%)p3.97(56.44%)d2.06(29.33%)	0.000073108	1.451598429 Hartree
178	RY(5)O11 s(13.58%)p1.55(21.02%)d4.82(65.41%)	0.000053555	1.860468601 Hartree
179	RY(6)O11 s(7.33%)p0.61(4.43%)d12.05(88.24%)	0.000036477	1.909590282 Hartree
180	RY(7)O11 s(3.82%)p2.09(7.99%)d23.09(88.19%)	0.000022593	2.172340777 Hartree
181	RY(8)O11 s(37.15%)p0.36(13.54%)d1.33(49.31%)	0.000006936	2.572340690 Hartree
182	RY(9)O11 s(14.56%)p0.69(10.07%)d5.18(75.37%)	0.000003429	2.218128392 Hartree
183	RY(10)O11 s(24.95%)p0.11(2.77%)d2.90(72.28%)	0.000001678	2.817161641 Hartree
184	RY(1)H12 s(100.00%)	0.003330009	0.637492463 Hartree
185	RY(1)O13 s(3.17%)p30.41(96.39%)d0.14(0.44%)	0.001505249	1.240948258 Hartree
186	RY(2)O13 s(0.03%)p99.99(97.66%)d69.87(2.31%)	0.000539387	1.023490678 Hartree
187	RY(3)O13 s(82.08%)p0.01(0.95%)d0.21(16.97%)	0.000123036	2.251533025 Hartree
188	RY(4)O13 s(0.24%)p99.99(91.99%)d32.23(7.77%)	0.000083120	1.199129251 Hartree
189	RY(5)O13 s(11.46%)p0.09(1.03%)d7.64(87.51%)	0.000047511	2.073907998 Hartree
190	RY(6)O13 s(83.22%)p0.03(2.32%)d0.17(14.46%)	0.000034094	3.016249693 Hartree
191	RY(7)O13 s(6.22%)p0.13(0.82%)d14.94(92.96%)	0.000029822	1.849247071 Hartree
192	RY(8)O13 s(2.34%)p1.87(4.37%)d39.95(93.30%)	0.000000757	2.386013091 Hartree
193	RY(9)O13 s(4.87%)p0.51(2.48%)d19.01(92.64%)	0.000001236	2.277593769 Hartree
194	RY(10)O13 s(6.39%)p0.45(2.86%)d14.19(90.74%)	0.000002188	2.265018191 Hartree
195	RY(1)H14 s(100.00%)	0.001413234	0.603506025 Hartree
196	RY(1)H15 s(100.00%)	0.000692380	0.563341486 Hartree
197	RY(1)H16 s(100.00%)	0.000741324	0.561108085 Hartree
198	RY(1)H17 s(100.00%)	0.001059868	0.572937901 Hartree
199	RY(1)O18 s(0.62%)p99.99(99.00%)d0.60(0.37%)	0.001460169	1.183569754 Hartree
200	RY(2)O18 s(1.94%)p49.08(95.41%)d1.36(2.64%)	0.000583922	1.061964928 Hartree
201	RY(3)O18 s(66.62%)p0.44(29.58%)d0.06(3.79%)	0.000417168	1.961071143 Hartree
202	RY(4)O18 s(49.75%)p0.07(3.54%)d0.94(46.71%)	0.000074285	2.787229479 Hartree
203	RY(5)O18 s(22.85%)p2.15(49.07%)d1.23(28.08%)	0.000047027	1.342444187 Hartree
204	RY(6)O18 s(3.44%)p2.97(10.20%)d25.14(86.37%)	0.000013054	1.999218040 Hartree
205	RY(7)O18 s(4.31%)p0.39(1.67%)d21.82(94.02%)	0.000010139	1.968871225 Hartree
206	RY(8)O18 s(26.45%)p0.32(8.55%)d2.46(65.00%)	0.000006598	2.479181408 Hartree
207	RY(9)O18 s(6.52%)p0.17(1.08%)d14.17(92.40%)	0.000001502	2.140572141 Hartree
208	RY(10)O18 s(17.51%)p0.16(2.85%)d4.55(79.64%)	0.000001323	2.536150327 Hartree
209	RY(1)H19 s(100.00%)	0.000942679	0.637401600 Hartree
210	RY(1)H20 s(100.00%)	0.000780535	0.687398579 Hartree
211	RY(1)H21 s(100.00%)	0.001056011	0.699683002 Hartree

Natural Bond Orbitals

Display Range		- / 211
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	4069	1.999996879	-10.204128533 Hartree
2	CR(1)C2	4070	1.999996217	-10.326581554 Hartree
3	CR(1)O3	4071	1.999998822	-19.200584208 Hartree
4	CR(1)C4	4072	1.999996955	-10.277897701 Hartree
5	CR(1)C5	4073	1.999997728	-10.213843323 Hartree
6	CR(1)C6	4074	1.999997871	-10.220047449 Hartree
7	CR(1)C7	4075	1.999997847	-10.211634700 Hartree
8	CR(1)C8	4076	1.999997793	-10.215786470 Hartree
9	CR(1)C9	4077	1.999997883	-10.226237090 Hartree
10	CR(1)C10	4078	1.999996543	-10.335281800 Hartree
11	CR(1)O11	4079	1.999998331	-19.207929553 Hartree
12	CR(1)O13	4080	1.999998986	-19.147702031 Hartree
13	CR(1)O18	4081	1.999998957	-19.138783146 Hartree
14	LP(1)O3	4082	1.923129005	-0.485249282 Hartree
15	LP(2)O3	4083	1.824658980	-0.327655403 Hartree
16	LP(1)O11	4084	1.974864422	-0.548459468 Hartree
17	LP(2)O11	4085	1.817888945	-0.342280459 Hartree
18	LP(1)O13	4086	1.976714251	-0.560863787 Hartree
19	LP(2)O13	4087	1.841801880	-0.268094187 Hartree
20	LP(1)O18	4088	1.977139400	-0.541089829 Hartree
21	LP(2)O18	4089	1.833321146	-0.252739929 Hartree
22	BD(1)C1-C2	4090, 4091	1.993762696	-0.590700164 Hartree
23	BD(1)C1-H19	4092, 4093	1.984302765	-0.488710728 Hartree
24	BD(1)C1-H20	4094, 4095	1.976470225	-0.495722856 Hartree
25	BD(1)C1-H21	4096, 4097	1.973781598	-0.493231703 Hartree
26	BD(1)C2-O3	4098, 4099	1.982769480	-0.786200586 Hartree
27	BD(1)C2-O18	4100, 4101	1.996087464	-0.928940414 Hartree
28	BD(2)C2-O18	4102, 4103	1.990798986	-0.381337785 Hartree
29	BD(1)O3-C4	4104, 4105	1.988586251	-0.800974799 Hartree
30	BD(1)C4-C5	4106, 4107	1.978407837	-0.623830424 Hartree
31	BD(1)C4-C9	4108, 4109	1.976072970	-0.627974118 Hartree
32	BD(2)C4-C9	4110, 4111	1.647273048	-0.276753411 Hartree
33	BD(1)C5-C6	4112, 4113	1.977726519	-0.609362982 Hartree
34	BD(2)C5-C6	4114, 4115	1.658566139	-0.268200006 Hartree
35	BD(1)C5-H17	4116, 4117	1.979553949	-0.505131727 Hartree
36	BD(1)C6-C7	4118, 4119	1.981603127	-0.604916835 Hartree
37	BD(1)C6-H16	4120, 4121	1.983249311	-0.507266749 Hartree
38	BD(1)C7-C8	4122, 4123	1.980685346	-0.606835354 Hartree
39	BD(2)C7-C8	4124, 4125	1.653199873	-0.264122587 Hartree
40	BD(1)C7-H15	4126, 4127	1.982989158	-0.502521807 Hartree
41	BD(1)C8-C9	4128, 4129	1.969060529	-0.602802185 Hartree
42	BD(1)C8-H14	4130, 4131	1.980437465	-0.496958756 Hartree
43	BD(1)C9-C10	4132, 4133	1.974978015	-0.607424475 Hartree
44	BD(1)C10-O11	4134, 4135	1.995545629	-0.840406555 Hartree
45	BD(1)C10-O13	4136, 4137	1.996757921	-0.923029730 Hartree
46	BD(2)C10-O13	4138, 4139	1.984889885	-0.390704438 Hartree
47	BD(1)O11-H12	4140, 4141	1.986520291	-0.709081538 Hartree
48	BD*(1)C1-C2		0.058520867	0.369037280 Hartree
49	BD*(1)C1-H19		0.004443028	0.454390490 Hartree
50	BD*(1)C1-H20		0.006895413	0.431336031 Hartree
51	BD*(1)C1-H21		0.007486005	0.436188353 Hartree
52	BD*(1)C2-O3		0.126380833	0.330018702 Hartree
53	BD*(1)C2-O18		0.016116727	0.630700408 Hartree
54	BD*(2)C2-O18		0.184122584	0.016583232 Hartree
55	BD*(1)O3-C4		0.034674841	0.332318285 Hartree
56	BD*(1)C4-C5		0.025484999	0.546444362 Hartree
57	BD*(1)C4-C9		0.036941456	0.536169060 Hartree
58	BD*(2)C4-C9		0.414423586	0.005909899 Hartree
59	BD*(1)C5-C6		0.014064396	0.563372882 Hartree
60	BD*(2)C5-C6		0.318916377	0.014730014 Hartree
61	BD*(1)C5-H17		0.011673551	0.453468600 Hartree
62	BD*(1)C6-C7		0.015022547	0.557796703 Hartree
63	BD*(1)C6-H16		0.012164977	0.454304596 Hartree
64	BD*(1)C7-C8		0.013854421	0.573261255 Hartree
65	BD*(2)C7-C8		0.291743114	0.020844216 Hartree
66	BD*(1)C7-H15		0.012222948	0.459173854 Hartree
67	BD*(1)C8-C9		0.018131485	0.546747486 Hartree
68	BD*(1)C8-H14		0.014428311	0.470298290 Hartree
69	BD*(1)C9-C10		0.069034025	0.406993980 Hartree
70	BD*(1)C10-O11		0.098712552	0.342314777 Hartree
71	BD*(1)C10-O13		0.019164674	0.589303035 Hartree
72	BD*(2)C10-O13		0.254514600	0.001108043 Hartree
73	BD*(1)O11-H12		0.015300886	0.383104556 Hartree
74	RY(1)C1	4142	0.000850846	0.828337113 Hartree
75	RY(2)C1	4143	0.000434768	1.068330508 Hartree
76	RY(3)C1	4144	0.000260103	1.541053010 Hartree
77	RY(4)C1	4145	0.000194361	1.554558937 Hartree
78	RY(5)C1	4146	0.000078873	1.902428736 Hartree
79	RY(6)C1	4147	0.000037616	1.209824884 Hartree
80	RY(7)C1	4148	0.000018849	1.986369826 Hartree
81	RY(8)C1	4149	0.000014767	2.489879657 Hartree
82	RY(9)C1	4150	0.000005888	3.022859251 Hartree
83	RY(10)C1	4151	0.000001744	2.109838349 Hartree
84	RY(1)C2	4152	0.017601484	0.759186373 Hartree
85	RY(2)C2	4153	0.009728936	1.448775624 Hartree
86	RY(3)C2	4154	0.002894013	2.108975582 Hartree
87	RY(4)C2	4155	0.002455522	1.927622837 Hartree
88	RY(5)C2	4156	0.001649399	0.912166073 Hartree
89	RY(6)C2	4157	0.001456838	1.757220960 Hartree
90	RY(7)C2	4158	0.000411059	1.786845256 Hartree
91	RY(8)C2	4159	0.000156885	1.702474484 Hartree
92	RY(9)C2	4160	0.000075782	3.628396253 Hartree
93	RY(10)C2	4161	0.000027836	2.317685450 Hartree
94	RY(1)O3	4162	0.002019833	1.164712109 Hartree
95	RY(2)O3	4163	0.001864892	1.203851790 Hartree
96	RY(3)O3	4164	0.001152508	1.977532878 Hartree
97	RY(4)O3	4165	0.000353257	2.063382832 Hartree
98	RY(5)O3	4166	0.000149126	2.102159999 Hartree
99	RY(6)O3	4167	0.000048299	2.463534420 Hartree
100	RY(7)O3	4168	0.000036148	1.939032772 Hartree
101	RY(8)O3	4169	0.000027242	2.783815660 Hartree
102	RY(9)O3	4170	0.000023557	1.897118769 Hartree
103	RY(10)O3	4171	0.000008037	3.140714186 Hartree
104	RY(1)C4	4172	0.005904150	1.193906194 Hartree
105	RY(2)C4	4173	0.003397714	0.930983120 Hartree
106	RY(3)C4	4174	0.002191286	0.800572608 Hartree
107	RY(4)C4	4175	0.001379039	2.389774581 Hartree
108	RY(5)C4	4176	0.001282475	1.872792176 Hartree
109	RY(6)C4	4177	0.000773985	1.921390325 Hartree
110	RY(7)C4	4178	0.000695425	1.675590818 Hartree
111	RY(8)C4	4179	0.000131055	2.151095561 Hartree
112	RY(9)C4	4180	0.000081134	4.069914137 Hartree
113	RY(10)C4	4181	0.000011648	2.345804249 Hartree
114	RY(1)C5	4182	0.004312217	1.209640100 Hartree
115	RY(2)C5	4183	0.002729268	0.765012915 Hartree
116	RY(3)C5	4184	0.000600499	1.515920422 Hartree
117	RY(4)C5	4185	0.000483281	1.129429771 Hartree
118	RY(5)C5	4186	0.000344756	1.315934279 Hartree
119	RY(6)C5	4187	0.000097068	2.197542848 Hartree
120	RY(7)C5	4188	0.000047102	3.852815753 Hartree
121	RY(8)C5	4189	0.000025934	2.248016562 Hartree
122	RY(9)C5	4190	0.000012349	1.866606244 Hartree
123	RY(10)C5	4191	0.000005208	2.298239259 Hartree
124	RY(1)C6	4192	0.004642668	1.249255158 Hartree
125	RY(2)C6	4193	0.002115960	0.698355779 Hartree
126	RY(3)C6	4194	0.000696918	1.914033076 Hartree
127	RY(4)C6	4195	0.000353662	0.702798702 Hartree
128	RY(5)C6	4196	0.000119232	2.140993533 Hartree
129	RY(6)C6	4197	0.000103407	1.305292403 Hartree
130	RY(7)C6	4198	0.000040088	4.049303945 Hartree
131	RY(8)C6	4199	0.000007247	2.127131085 Hartree
132	RY(9)C6	4200	0.000003638	2.319842984 Hartree
133	RY(10)C6	4201	0.000001348	1.719109928 Hartree
134	RY(1)C7	4202	0.004588992	1.243576821 Hartree
135	RY(2)C7	4203	0.002221610	0.701412702 Hartree
136	RY(3)C7	4204	0.000545815	1.872962464 Hartree
137	RY(4)C7	4205	0.000458908	0.733048660 Hartree
138	RY(5)C7	4206	0.000122425	2.123366683 Hartree
139	RY(6)C7	4207	0.000098558	1.455309317 Hartree
140	RY(7)C7	4208	0.000043317	3.886558755 Hartree
141	RY(8)C7	4209	0.000003716	2.173144055 Hartree
142	RY(9)C7	4210	0.000002106	1.841790180 Hartree
143	RY(10)C7	4211	0.000002612	2.243077432 Hartree
144	RY(1)C8	4212	0.005117209	1.235959834 Hartree
145	RY(2)C8	4213	0.002644252	0.794269954 Hartree
146	RY(3)C8	4214	0.000733434	1.635537644 Hartree
147	RY(4)C8	4215	0.000391021	0.972935184 Hartree
148	RY(5)C8	4216	0.000212569	1.214107473 Hartree
149	RY(6)C8	4217	0.000101960	2.248876235 Hartree
150	RY(7)C8	4218	0.000034420	3.749289248 Hartree
151	RY(8)C8	4219	0.000030507	2.493919327 Hartree
152	RY(9)C8	4220	0.000009469	1.744489544 Hartree
153	RY(10)C8	4221	0.000003540	2.363740620 Hartree
154	RY(1)C9	4222	0.005913638	1.178437815 Hartree
155	RY(2)C9	4223	0.004450945	1.369371435 Hartree
156	RY(3)C9	4224	0.000784974	1.340692936 Hartree
157	RY(4)C9	4225	0.000724612	1.270101296 Hartree
158	RY(5)C9	4226	0.000597775	1.381542658 Hartree
159	RY(6)C9	4227	0.000227589	1.851655707 Hartree
160	RY(7)C9	4228	0.000189811	2.431181791 Hartree
161	RY(8)C9	4229	0.000073543	3.772884120 Hartree
162	RY(9)C9	4230	0.000063900	2.463635292 Hartree
163	RY(10)C9	4231	0.000005815	2.382062551 Hartree
164	RY(1)C10	4232	0.020201366	0.805756307 Hartree
165	RY(2)C10	4233	0.008462205	1.507624469 Hartree
166	RY(3)C10	4234	0.003392605	2.122167358 Hartree
167	RY(4)C10	4235	0.002474253	1.984548278 Hartree
168	RY(5)C10	4236	0.001193587	1.630235106 Hartree
169	RY(6)C10	4237	0.001072702	2.103699340 Hartree
170	RY(7)C10	4238	0.000419058	1.878697262 Hartree
171	RY(8)C10	4239	0.000262622	2.505057895 Hartree
172	RY(9)C10	4240	0.000090319	1.371142360 Hartree
173	RY(10)C10	4241	0.000006297	2.243355856 Hartree
174	RY(1)O11	4242	0.001021101	1.540454575 Hartree
175	RY(2)O11	4243	0.000705152	1.017512014 Hartree
176	RY(3)O11	4244	0.000471536	1.829437816 Hartree
177	RY(4)O11	4245	0.000073108	1.451598429 Hartree
178	RY(5)O11	4246	0.000053555	1.860468601 Hartree
179	RY(6)O11	4247	0.000036477	1.909590282 Hartree
180	RY(7)O11	4248	0.000022593	2.172340777 Hartree
181	RY(8)O11	4249	0.000006936	2.572340690 Hartree
182	RY(9)O11	4250	0.000003429	2.218128392 Hartree
183	RY(10)O11	4251	0.000001678	2.817161641 Hartree
184	RY(1)H12	4252	0.003330009	0.637492463 Hartree
185	RY(1)O13	4253	0.001505249	1.240948258 Hartree
186	RY(2)O13	4254	0.000539387	1.023490678 Hartree
187	RY(3)O13	4255	0.000123036	2.251533025 Hartree
188	RY(4)O13	4256	0.000083120	1.199129251 Hartree
189	RY(5)O13	4257	0.000047511	2.073907998 Hartree
190	RY(6)O13	4258	0.000034094	3.016249693 Hartree
191	RY(7)O13	4259	0.000029822	1.849247071 Hartree
192	RY(8)O13	4260	0.000000757	2.386013091 Hartree
193	RY(9)O13	4261	0.000001236	2.277593769 Hartree
194	RY(10)O13	4262	0.000002188	2.265018191 Hartree
195	RY(1)H14	4263	0.001413234	0.603506025 Hartree
196	RY(1)H15	4264	0.000692380	0.563341486 Hartree
197	RY(1)H16	4265	0.000741324	0.561108085 Hartree
198	RY(1)H17	4266	0.001059868	0.572937901 Hartree
199	RY(1)O18	4267	0.001460169	1.183569754 Hartree
200	RY(2)O18	4268	0.000583922	1.061964928 Hartree
201	RY(3)O18	4269	0.000417168	1.961071143 Hartree
202	RY(4)O18	4270	0.000074285	2.787229479 Hartree
203	RY(5)O18	4271	0.000047027	1.342444187 Hartree
204	RY(6)O18	4272	0.000013054	1.999218040 Hartree
205	RY(7)O18	4273	0.000010139	1.968871225 Hartree
206	RY(8)O18	4274	0.000006598	2.479181408 Hartree
207	RY(9)O18	4275	0.000001502	2.140572141 Hartree
208	RY(10)O18	4276	0.000001323	2.536150327 Hartree
209	RY(1)H19	4277	0.000942679	0.637401600 Hartree
210	RY(1)H20	4278	0.000780535	0.687398579 Hartree
211	RY(1)H21	4279	0.001056011	0.699683002 Hartree

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LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL

WebMO Job Summary

114347: C9H8O4 s-cis aspirin C1, 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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