WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₉H₁₀O₂
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-499.420844404 Hartree
Dipole Moment	3.2145 Debye
Server	batch (364564)
CPU time	62.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.3256342	0.11093121629
b	0.5668071	0.01890664975
c	0.4872470	0.01625281047

Partial Charges

Atom	Symbol	Charge
1	C	-0.542712
2	C	0.404479
3	C	0.076024
4	C	-0.170976
5	C	-0.194880
6	C	0.385829
7	C	-0.176430
8	C	-0.186444
9	H	0.135548
10	H	0.142914
11	O	-0.501356
12	C	-0.219498
13	H	0.174637
14	H	0.158043
15	H	0.158043
16	H	0.138404
17	H	0.165423
18	O	-0.462907
19	H	0.179455
20	H	0.168202
21	H	0.168202

Molecular Orbitals

Display Range		- / 185
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.19046 Hartree
2	-	2	-19.12541 Hartree
3	-	2	-10.26818 Hartree
4	-	2	-10.26114 Hartree
5	-	2	-10.25008 Hartree
6	-	2	-10.20288 Hartree
7	-	2	-10.19739 Hartree
8	-	2	-10.19615 Hartree
9	-	2	-10.19351 Hartree
10	-	2	-10.19195 Hartree
11	-	2	-10.18423 Hartree
12	-	2	-1.07645 Hartree
13	-	2	-1.02483 Hartree
14	-	2	-0.85942 Hartree
15	-	2	-0.77402 Hartree
16	-	2	-0.75916 Hartree
17	-	2	-0.73200 Hartree
18	-	2	-0.70506 Hartree
19	-	2	-0.61759 Hartree
20	-	2	-0.61375 Hartree
21	-	2	-0.55252 Hartree
22	-	2	-0.53626 Hartree
23	-	2	-0.49253 Hartree
24	-	2	-0.47832 Hartree
25	-	2	-0.47194 Hartree
26	-	2	-0.45648 Hartree
27	-	2	-0.43681 Hartree
28	-	2	-0.43297 Hartree
29	-	2	-0.42773 Hartree
30	-	2	-0.41036 Hartree
31	-	2	-0.40188 Hartree
32	-	2	-0.38699 Hartree
33	-	2	-0.37305 Hartree
34	-	2	-0.36450 Hartree
35	-	2	-0.35624 Hartree
36	-	2	-0.33280 Hartree
37	-	2	-0.32040 Hartree
38	-	2	-0.26039 Hartree
39	-	2	-0.24034 Hartree
40	-	2	-0.22846 Hartree
41	-	0	-0.04362 Hartree
42	-	0	-0.00762 Hartree
43	-	0	0.05198 Hartree
44	-	0	0.08691 Hartree
45	-	0	0.09720 Hartree
46	-	0	0.11507 Hartree
47	-	0	0.13464 Hartree
48	-	0	0.14711 Hartree
49	-	0	0.15185 Hartree
50	-	0	0.15839 Hartree
51	-	0	0.15842 Hartree
52	-	0	0.16557 Hartree
53	-	0	0.18362 Hartree
54	-	0	0.18497 Hartree
55	-	0	0.20574 Hartree
56	-	0	0.22529 Hartree
57	-	0	0.25035 Hartree
58	-	0	0.26996 Hartree
59	-	0	0.29517 Hartree
60	-	0	0.32681 Hartree
61	-	0	0.34127 Hartree
62	-	0	0.36725 Hartree
63	-	0	0.38999 Hartree
64	-	0	0.48044 Hartree
65	-	0	0.48370 Hartree
66	-	0	0.50786 Hartree
67	-	0	0.51957 Hartree
68	-	0	0.53332 Hartree
69	-	0	0.54971 Hartree
70	-	0	0.55461 Hartree
71	-	0	0.55565 Hartree
72	-	0	0.57311 Hartree
73	-	0	0.58670 Hartree
74	-	0	0.58727 Hartree
75	-	0	0.59178 Hartree
76	-	0	0.60425 Hartree
77	-	0	0.61290 Hartree
78	-	0	0.62032 Hartree
79	-	0	0.65322 Hartree
80	-	0	0.68196 Hartree
81	-	0	0.68475 Hartree
82	-	0	0.70779 Hartree
83	-	0	0.73129 Hartree
84	-	0	0.73451 Hartree
85	-	0	0.74972 Hartree
86	-	0	0.78484 Hartree
87	-	0	0.81599 Hartree
88	-	0	0.82588 Hartree
89	-	0	0.83571 Hartree
90	-	0	0.84744 Hartree
91	-	0	0.85082 Hartree
92	-	0	0.86166 Hartree
93	-	0	0.87537 Hartree
94	-	0	0.87555 Hartree
95	-	0	0.90517 Hartree
96	-	0	0.91767 Hartree
97	-	0	0.92587 Hartree
98	-	0	0.95038 Hartree
99	-	0	0.97108 Hartree
100	-	0	0.98405 Hartree
101	-	0	0.99059 Hartree
102	-	0	1.02382 Hartree
103	-	0	1.02508 Hartree
104	-	0	1.04826 Hartree
105	-	0	1.04967 Hartree
106	-	0	1.10082 Hartree
107	-	0	1.12806 Hartree
108	-	0	1.16096 Hartree
109	-	0	1.18702 Hartree
110	-	0	1.23961 Hartree
111	-	0	1.25470 Hartree
112	-	0	1.26249 Hartree
113	-	0	1.32905 Hartree
114	-	0	1.33733 Hartree
115	-	0	1.36620 Hartree
116	-	0	1.36825 Hartree
117	-	0	1.39885 Hartree
118	-	0	1.42194 Hartree
119	-	0	1.44616 Hartree
120	-	0	1.45512 Hartree
121	-	0	1.48631 Hartree
122	-	0	1.50116 Hartree
123	-	0	1.50592 Hartree
124	-	0	1.51679 Hartree
125	-	0	1.66846 Hartree
126	-	0	1.68377 Hartree
127	-	0	1.70610 Hartree
128	-	0	1.76283 Hartree
129	-	0	1.77630 Hartree
130	-	0	1.80572 Hartree
131	-	0	1.81376 Hartree
132	-	0	1.84268 Hartree
133	-	0	1.85875 Hartree
134	-	0	1.87897 Hartree
135	-	0	1.92317 Hartree
136	-	0	1.94764 Hartree
137	-	0	1.95528 Hartree
138	-	0	1.97760 Hartree
139	-	0	1.98027 Hartree
140	-	0	2.04460 Hartree
141	-	0	2.04795 Hartree
142	-	0	2.05612 Hartree
143	-	0	2.07865 Hartree
144	-	0	2.09534 Hartree
145	-	0	2.12148 Hartree
146	-	0	2.13489 Hartree
147	-	0	2.14467 Hartree
148	-	0	2.22262 Hartree
149	-	0	2.22386 Hartree
150	-	0	2.24478 Hartree
151	-	0	2.25905 Hartree
152	-	0	2.27857 Hartree
153	-	0	2.30534 Hartree
154	-	0	2.34383 Hartree
155	-	0	2.34477 Hartree
156	-	0	2.39009 Hartree
157	-	0	2.42835 Hartree
158	-	0	2.51255 Hartree
159	-	0	2.54100 Hartree
160	-	0	2.54160 Hartree
161	-	0	2.59875 Hartree
162	-	0	2.59985 Hartree
163	-	0	2.66568 Hartree
164	-	0	2.67961 Hartree
165	-	0	2.71974 Hartree
166	-	0	2.74520 Hartree
167	-	0	2.79672 Hartree
168	-	0	2.83887 Hartree
169	-	0	2.96546 Hartree
170	-	0	2.98147 Hartree
171	-	0	2.98411 Hartree
172	-	0	3.07007 Hartree
173	-	0	3.20958 Hartree
174	-	0	3.42984 Hartree
175	-	0	3.97277 Hartree
176	-	0	4.03895 Hartree
177	-	0	4.09840 Hartree
178	-	0	4.11289 Hartree
179	-	0	4.20179 Hartree
180	-	0	4.23068 Hartree
181	-	0	4.30578 Hartree
182	-	0	4.32718 Hartree
183	-	0	4.41985 Hartree
184	-	0	4.55416 Hartree
185	-	0	4.76317 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.77145
2	C	0.56518
3	C	-0.18422
4	C	-0.16029
5	C	-0.32332
6	C	0.34339
7	C	-0.27794
8	C	-0.19350
9	H	0.24006
10	H	0.25076
11	O	-0.51682
12	C	-0.32252
13	H	0.23280
14	H	0.20768
15	H	0.20768
16	H	0.24308
17	H	0.26054
18	O	-0.55731
19	H	0.26026
20	H	0.24796
21	H	0.24796

Natural Atomic Orbitals

Display Range		- / 185
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994346	-10.184192575 Hartree
2	C1 Val(2s)	1.136994022	-0.203062356 Hartree
3	C1 Ryd(3s)	0.000300692	1.353973071 Hartree
4	C1 Ryd(4s)	0.000018148	4.203679576 Hartree
5	C1 Val(2p)	1.166046018	-0.079470794 Hartree
6	C1 Ryd(3p)	0.001288452	0.574912991 Hartree
7	C1 Val(2p)	1.218781372	-0.088500698 Hartree
8	C1 Ryd(3p)	0.001933947	0.715656271 Hartree
9	C1 Val(2p)	1.241820566	-0.095234702 Hartree
10	C1 Ryd(3p)	0.000111722	0.635940080 Hartree
11	C1 Ryd(3d)	0.000994871	2.153715616 Hartree
12	C1 Ryd(3d)	0.001234814	2.135273084 Hartree
13	C1 Ryd(3d)	0.000309893	1.781009053 Hartree
14	C1 Ryd(3d)	0.000704518	2.099757387 Hartree
15	C1 Ryd(3d)	0.000914089	2.107254814 Hartree
16	C2 Cor(1s)	1.999995877	-10.268148559 Hartree
17	C2 Val(2s)	0.848118167	-0.092380929 Hartree
18	C2 Ryd(3s)	0.004243170	1.282452782 Hartree
19	C2 Ryd(4s)	0.000209497	3.725898954 Hartree
20	C2 Val(2p)	0.832850707	0.041347811 Hartree
21	C2 Ryd(3p)	0.016170857	0.924087482 Hartree
22	C2 Val(2p)	0.966980252	0.009118142 Hartree
23	C2 Ryd(3p)	0.006127652	0.806286662 Hartree
24	C2 Val(2p)	0.751083697	-0.102674627 Hartree
25	C2 Ryd(3p)	0.001421940	0.630613868 Hartree
26	C2 Ryd(3d)	0.002358365	2.500686436 Hartree
27	C2 Ryd(3d)	0.001642475	2.070662427 Hartree
28	C2 Ryd(3d)	0.000733788	1.925586874 Hartree
29	C2 Ryd(3d)	0.002530571	2.450882830 Hartree
30	C2 Ryd(3d)	0.000353566	2.283536317 Hartree
31	C3 Cor(1s)	1.999996635	-10.191944283 Hartree
32	C3 Val(2s)	0.910576533	-0.065590056 Hartree
33	C3 Ryd(3s)	0.000991681	1.073073369 Hartree
34	C3 Ryd(4s)	0.000070135	4.253804943 Hartree
35	C3 Val(2p)	1.090540378	-0.006653251 Hartree
36	C3 Ryd(3p)	0.004998628	1.125981974 Hartree
37	C3 Val(2p)	1.096406014	-0.024930828 Hartree
38	C3 Ryd(3p)	0.004616336	1.240833695 Hartree
39	C3 Val(2p)	1.072398744	-0.102535894 Hartree
40	C3 Ryd(3p)	0.000690572	0.707880081 Hartree
41	C3 Ryd(3d)	0.000744893	2.522522164 Hartree
42	C3 Ryd(3d)	0.000529579	1.938823864 Hartree
43	C3 Ryd(3d)	0.000297944	1.901708180 Hartree
44	C3 Ryd(3d)	0.000860159	2.432118964 Hartree
45	C3 Ryd(3d)	0.000501002	2.314792768 Hartree
46	C4 Cor(1s)	1.999996298	-10.197282917 Hartree
47	C4 Val(2s)	0.959161674	-0.082504947 Hartree
48	C4 Ryd(3s)	0.000718525	1.232214853 Hartree
49	C4 Ryd(4s)	0.000068523	4.080649939 Hartree
50	C4 Val(2p)	1.183683460	-0.034811448 Hartree
51	C4 Ryd(3p)	0.005466610	1.050632077 Hartree
52	C4 Val(2p)	1.074976605	0.001459412 Hartree
53	C4 Ryd(3p)	0.005000876	0.882201080 Hartree
54	C4 Val(2p)	0.927391861	-0.100949620 Hartree
55	C4 Ryd(3p)	0.000336332	0.626494690 Hartree
56	C4 Ryd(3d)	0.000965426	2.379545185 Hartree
57	C4 Ryd(3d)	0.000357566	1.829343402 Hartree
58	C4 Ryd(3d)	0.000593947	1.918971716 Hartree
59	C4 Ryd(3d)	0.000860340	2.421989515 Hartree
60	C4 Ryd(3d)	0.000714746	2.270936802 Hartree
61	C5 Cor(1s)	1.999996327	-10.196188875 Hartree
62	C5 Val(2s)	0.964752684	-0.098337474 Hartree
63	C5 Ryd(3s)	0.000544136	1.243728834 Hartree
64	C5 Ryd(4s)	0.000076019	4.056851053 Hartree
65	C5 Val(2p)	1.154460340	-0.040253437 Hartree
66	C5 Ryd(3p)	0.003780239	1.040345797 Hartree
67	C5 Val(2p)	1.118047821	-0.024706088 Hartree
68	C5 Ryd(3p)	0.003486528	0.913306676 Hartree
69	C5 Val(2p)	1.074010391	-0.115795300 Hartree
70	C5 Ryd(3p)	0.000734466	0.628375288 Hartree
71	C5 Ryd(3d)	0.001056487	2.360477324 Hartree
72	C5 Ryd(3d)	0.000420400	1.839557504 Hartree
73	C5 Ryd(3d)	0.000431567	1.889043219 Hartree
74	C5 Ryd(3d)	0.000751562	2.432363495 Hartree
75	C5 Ryd(3d)	0.000774376	2.272931098 Hartree
76	C6 Cor(1s)	1.999995534	-10.261096428 Hartree
77	C6 Val(2s)	0.840580488	-0.080497574 Hartree
78	C6 Ryd(3s)	0.001241971	1.194872480 Hartree
79	C6 Ryd(4s)	0.000132149	3.970540121 Hartree
80	C6 Val(2p)	1.079983020	-0.014688350 Hartree
81	C6 Ryd(3p)	0.005644857	0.953394499 Hartree
82	C6 Val(2p)	0.760677225	0.011898106 Hartree
83	C6 Ryd(3p)	0.006764549	0.980478066 Hartree
84	C6 Val(2p)	0.954848519	-0.118965052 Hartree
85	C6 Ryd(3p)	0.000591882	0.643699318 Hartree
86	C6 Ryd(3d)	0.001446198	2.533269644 Hartree
87	C6 Ryd(3d)	0.000694158	1.925209895 Hartree
88	C6 Ryd(3d)	0.001864634	1.978612808 Hartree
89	C6 Ryd(3d)	0.001611065	2.438366109 Hartree
90	C6 Ryd(3d)	0.000529591	2.339729359 Hartree
91	C7 Cor(1s)	1.999996288	-10.193490380 Hartree
92	C7 Val(2s)	0.966010358	-0.096294804 Hartree
93	C7 Ryd(3s)	0.000819228	1.239843817 Hartree
94	C7 Ryd(4s)	0.000063787	4.061499234 Hartree
95	C7 Val(2p)	1.166140279	-0.043915902 Hartree
96	C7 Ryd(3p)	0.004754231	1.053017982 Hartree
97	C7 Val(2p)	1.088201095	-0.010371504 Hartree
98	C7 Ryd(3p)	0.004819361	0.821237940 Hartree
99	C7 Val(2p)	1.042933385	-0.109715200 Hartree
100	C7 Ryd(3p)	0.000837686	0.621843847 Hartree
101	C7 Ryd(3d)	0.001051463	2.372776015 Hartree
102	C7 Ryd(3d)	0.000402605	1.822245653 Hartree
103	C7 Ryd(3d)	0.000451887	1.914482582 Hartree
104	C7 Ryd(3d)	0.000709112	2.383259224 Hartree
105	C7 Ryd(3d)	0.000750699	2.273787001 Hartree
106	C8 Cor(1s)	1.999996366	-10.202840077 Hartree
107	C8 Val(2s)	0.956141252	-0.088733242 Hartree
108	C8 Ryd(3s)	0.000433163	1.370931699 Hartree
109	C8 Ryd(4s)	0.000061418	3.928741698 Hartree
110	C8 Val(2p)	1.152664352	-0.030770843 Hartree
111	C8 Ryd(3p)	0.004535855	1.027142585 Hartree
112	C8 Val(2p)	1.104604875	-0.017343584 Hartree
113	C8 Ryd(3p)	0.003105683	0.920013810 Hartree
114	C8 Val(2p)	0.968006651	-0.109455122 Hartree
115	C8 Ryd(3p)	0.000407853	0.624292469 Hartree
116	C8 Ryd(3d)	0.001036049	2.367790789 Hartree
117	C8 Ryd(3d)	0.000373680	1.844589449 Hartree
118	C8 Ryd(3d)	0.000602264	1.893721922 Hartree
119	C8 Ryd(3d)	0.000801372	2.427068254 Hartree
120	C8 Ryd(3d)	0.000732851	2.272110411 Hartree
121	H9 Val(1s)	0.759073663	0.099770586 Hartree
122	H9 Ryd(2s)	0.000864568	0.635687569 Hartree
123	H10 Val(1s)	0.748050928	0.107277218 Hartree
124	H10 Ryd(2s)	0.001184172	0.582447636 Hartree
125	O11 Cor(1s)	1.999997720	-19.190409284 Hartree
126	O11 Val(2s)	1.591557164	-0.709013423 Hartree
127	O11 Ryd(3s)	0.000767876	2.298626201 Hartree
128	O11 Ryd(4s)	0.000038126	3.551868518 Hartree
129	O11 Val(2p)	1.671870589	-0.318041985 Hartree
130	O11 Ryd(3p)	0.002009352	1.318717137 Hartree
131	O11 Val(2p)	1.412673983	-0.293244037 Hartree
132	O11 Ryd(3p)	0.001076397	1.357090976 Hartree
133	O11 Val(2p)	1.826644236	-0.314199058 Hartree
134	O11 Ryd(3p)	0.002201146	1.054894962 Hartree
135	O11 Ryd(3d)	0.002018054	2.370213632 Hartree
136	O11 Ryd(3d)	0.001610587	1.862199284 Hartree
137	O11 Ryd(3d)	0.000684533	1.952698660 Hartree
138	O11 Ryd(3d)	0.002155861	2.392042731 Hartree
139	O11 Ryd(3d)	0.001513217	2.154776553 Hartree
140	C12 Cor(1s)	1.999994125	-10.250047691 Hartree
141	C12 Val(2s)	1.106636106	-0.230842946 Hartree
142	C12 Ryd(3s)	0.001347607	1.141006804 Hartree
143	C12 Ryd(4s)	0.000027351	4.202537391 Hartree
144	C12 Val(2p)	0.934912366	-0.077206366 Hartree
145	C12 Ryd(3p)	0.003141513	0.557397689 Hartree
146	C12 Val(2p)	1.040248805	-0.097458902 Hartree
147	C12 Ryd(3p)	0.002335267	0.730943195 Hartree
148	C12 Val(2p)	1.226784313	-0.110278026 Hartree
149	C12 Ryd(3p)	0.000242446	0.584335863 Hartree
150	C12 Ryd(3d)	0.001738673	2.153701531 Hartree
151	C12 Ryd(3d)	0.002150702	2.147360962 Hartree
152	C12 Ryd(3d)	0.000475035	1.771905151 Hartree
153	C12 Ryd(3d)	0.001216300	2.020077729 Hartree
154	C12 Ryd(3d)	0.001268210	2.082863766 Hartree
155	H13 Val(1s)	0.766739256	0.084221288 Hartree
156	H13 Ryd(2s)	0.000458204	0.595474961 Hartree
157	H14 Val(1s)	0.790610938	0.060982861 Hartree
158	H14 Ryd(2s)	0.001708698	0.650908905 Hartree
159	H15 Val(1s)	0.790610938	0.060982861 Hartree
160	H15 Ryd(2s)	0.001708698	0.650908905 Hartree
161	H16 Val(1s)	0.756091401	0.098061605 Hartree
162	H16 Ryd(2s)	0.000824283	0.634588170 Hartree
163	H17 Val(1s)	0.737440037	0.126393926 Hartree
164	H17 Ryd(2s)	0.002024793	0.612196715 Hartree
165	O18 Cor(1s)	1.999997893	-19.125309087 Hartree
166	O18 Val(2s)	1.699328801	-0.651091258 Hartree
167	O18 Ryd(3s)	0.000403135	1.939513966 Hartree
168	O18 Ryd(4s)	0.000037893	3.610533185 Hartree
169	O18 Val(2p)	1.641789289	-0.261546371 Hartree
170	O18 Ryd(3p)	0.000682171	1.258850033 Hartree
171	O18 Val(2p)	1.837971569	-0.245695600 Hartree
172	O18 Ryd(3p)	0.002245608	1.232352147 Hartree
173	O18 Val(2p)	1.362390782	-0.226469538 Hartree
174	O18 Ryd(3p)	0.000495685	1.033221946 Hartree
175	O18 Ryd(3d)	0.003535223	2.334548995 Hartree
176	O18 Ryd(3d)	0.003077105	1.983493887 Hartree
177	O18 Ryd(3d)	0.000628824	1.863941233 Hartree
178	O18 Ryd(3d)	0.003572700	2.290009599 Hartree
179	O18 Ryd(3d)	0.001150633	2.085760161 Hartree
180	H19 Val(1s)	0.738099089	0.114493717 Hartree
181	H19 Ryd(2s)	0.001638146	0.653824778 Hartree
182	H20 Val(1s)	0.751248336	0.085404034 Hartree
183	H20 Ryd(2s)	0.000788070	0.676354986 Hartree
184	H21 Val(1s)	0.751248336	0.085404034 Hartree
185	H21 Ryd(2s)	0.000788070	0.676354986 Hartree

Natural Hybrid Orbitals

Display Range		- / 185
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994346	-10.184192575 Hartree
2	CR(1)C2 s(100.00%)	1.999995877	-10.268148559 Hartree
3	CR(1)C3 s(100.00%)	1.999996635	-10.191944283 Hartree
4	CR(1)C4 s(100.00%)	1.999996298	-10.197282917 Hartree
5	CR(1)C5 s(100.00%)	1.999996327	-10.196188875 Hartree
6	CR(1)C6 s(100.00%)	1.999995534	-10.261096428 Hartree
7	CR(1)C7 s(100.00%)	1.999996288	-10.193490380 Hartree
8	CR(1)C8 s(100.00%)	1.999996366	-10.202840077 Hartree
9	CR(1)O11 s(100.00%)	1.999997720	-19.190409284 Hartree
10	CR(1)C12 s(100.00%)	1.999994125	-10.250047691 Hartree
11	CR(1)O18 s(100.00%)	1.999997893	-19.125309087 Hartree
12	LP(1)O11 s(38.56%)p1.59(61.36%)d0.00(0.08%)	1.964097947	-0.484522525 Hartree
13	LP(2)O11 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.828671471	-0.315310453 Hartree
14	LP(1)O18 s(57.75%)p0.73(42.20%)d0.00(0.05%)	1.978194603	-0.534216765 Hartree
15	LP(2)O18 s(0.02%)p99.99(99.81%)d8.46(0.17%)	1.890453922	-0.244061999 Hartree
16	BD(1)C1(C2) 1s(27.24%)p2.67(72.70%)d0.00(0.07%)	1.049810715	-0.082093642 Hartree
17	BD(1)C2(C1) 2s(34.04%)p1.94(65.90%)d0.00(0.06%)	0.994126172	-0.072480591 Hartree
18	BD(1)C1(H19) 1s(24.92%)p3.01(75.01%)d0.00(0.07%)	1.255824478	-0.118496843 Hartree
19	BD(1)H19(C1) 19s(100.00%)	0.738097796	0.115276479 Hartree
20	BD(1)C1(H20) 1s(23.91%)p3.18(76.01%)d0.00(0.08%)	1.231409235	-0.124756155 Hartree
21	BD(1)H20(C1) 20s(100.00%)	0.751247924	0.085838905 Hartree
22	BD(1)C1(H21) 1s(23.91%)p3.18(76.01%)d0.00(0.08%)	1.231409235	-0.124756155 Hartree
23	BD(1)H21(C1) 21s(100.00%)	0.751247924	0.085838905 Hartree
24	BD(1)C2(C3) 2s(35.03%)p1.85(64.91%)d0.00(0.06%)	0.975024401	-0.041858979 Hartree
25	BD(1)C3(C2) 3s(31.41%)p2.18(68.55%)d0.00(0.05%)	1.071720309	-0.067866186 Hartree
26	BD(1)C2(O18) 2s(30.78%)p2.24(69.05%)d0.01(0.16%)	0.686148348	0.098502166 Hartree
27	BD(1)O18(C2) 18s(42.21%)p1.36(57.49%)d0.01(0.30%)	1.319344840	-0.377243754 Hartree
28	BD(2)C2(O18) 2s(0.00%)p1.00(99.77%)d0.00(0.23%)	0.751944409	-0.100208722 Hartree
29	BD(2)O18(C2) 18s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.366172353	-0.226481367 Hartree
30	BD(1)C3(C4) 3s(34.04%)p1.94(65.91%)d0.00(0.05%)	1.016133107	-0.008952039 Hartree
31	BD(1)C4(C3) 4s(35.00%)p1.85(64.93%)d0.00(0.07%)	0.979094916	0.009171076 Hartree
32	BD(2)C3(C4) 3s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.072378649	-0.102412637 Hartree
33	BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.927531441	-0.099674325 Hartree
34	BD(1)C3(C8) 3s(34.52%)p1.90(65.43%)d0.00(0.05%)	1.011845164	-0.011872064 Hartree
35	BD(1)C8(C3) 8s(35.28%)p1.83(64.65%)d0.00(0.06%)	0.986841829	-0.000165139 Hartree
36	BD(1)C4(C5) 4s(35.68%)p1.80(64.25%)d0.00(0.06%)	0.984227185	0.006362284 Hartree
37	BD(1)C5(C4) 5s(36.42%)p1.74(63.52%)d0.00(0.06%)	1.004391057	-0.000756331 Hartree
38	BD(1)C4(H17) 4s(29.26%)p2.42(70.67%)d0.00(0.07%)	1.258749314	-0.114730304 Hartree
39	BD(1)H17(C4) 17s(100.00%)	0.737426857	0.128705513 Hartree
40	BD(1)C5(C6) 5s(33.96%)p1.94(65.97%)d0.00(0.07%)	1.000451658	-0.022097094 Hartree
41	BD(1)C6(C5) 6s(37.96%)p1.63(61.99%)d0.00(0.05%)	1.009616647	-0.033312978 Hartree
42	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.074448781	-0.115874159 Hartree
43	BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.954799754	-0.119235205 Hartree
44	BD(1)C5(H16) 5s(29.54%)p2.38(70.39%)d0.00(0.07%)	1.236671085	-0.123558810 Hartree
45	BD(1)H16(C5) 16s(100.00%)	0.756089937	0.098829672 Hartree
46	BD(1)C6(C7) 6s(36.40%)p1.75(63.55%)d0.00(0.05%)	1.010699013	-0.030030610 Hartree
47	BD(1)C7(C6) 7s(34.04%)p1.94(65.89%)d0.00(0.07%)	0.986995825	-0.015077249 Hartree
48	BD(1)C6(O11) 6s(25.44%)p2.92(74.37%)d0.01(0.19%)	0.665716017	-0.005610991 Hartree
49	BD(1)O11(C6) 11s(33.30%)p2.00(66.55%)d0.00(0.15%)	1.354410633	-0.420990494 Hartree
50	BD(1)C7(C8) 7s(36.35%)p1.75(63.59%)d0.00(0.06%)	0.993934102	0.002901500 Hartree
51	BD(1)C8(C7) 8s(35.91%)p1.78(64.03%)d0.00(0.06%)	0.995407160	0.000529783 Hartree
52	BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.043445616	-0.110025458 Hartree
53	BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.968218322	-0.109036296 Hartree
54	BD(1)C7(H10) 7s(29.55%)p2.38(70.38%)d0.00(0.07%)	1.244135893	-0.120148727 Hartree
55	BD(1)H10(C7) 10s(100.00%)	0.748047879	0.108379486 Hartree
56	BD(1)C8(H9) 8s(28.73%)p2.48(71.20%)d0.00(0.08%)	1.235167824	-0.121210731 Hartree
57	BD(1)H9(C8) 9s(100.00%)	0.759072351	0.100492849 Hartree
58	BD(1)O11(C12) 11s(28.09%)p2.56(71.78%)d0.00(0.13%)	1.363691295	-0.412039298 Hartree
59	BD(1)C12(O11) 12s(20.27%)p3.92(79.49%)d0.01(0.24%)	0.637068808	-0.042932609 Hartree
60	BD(1)C12(H13) 12s(26.21%)p2.81(73.69%)d0.00(0.10%)	1.231796435	-0.141108902 Hartree
61	BD(1)H13(C12) 13s(100.00%)	0.766738740	0.084696554 Hartree
62	BD(1)C12(H14) 12s(26.79%)p2.73(73.11%)d0.00(0.10%)	1.224078309	-0.149525120 Hartree
63	BD(1)H14(C12) 14s(100.00%)	0.790595329	0.063535414 Hartree
64	BD(1)C12(H15) 12s(26.79%)p2.73(73.11%)d0.00(0.10%)	1.224078309	-0.149525120 Hartree
65	BD(1)H15(C12) 15s(100.00%)	0.790595329	0.063535414 Hartree
66	RY(1)C1 s(0.13%)p99.99(94.82%)d40.07(5.06%)	0.001748762	0.850996152 Hartree
67	RY(2)C1 s(33.27%)p1.66(55.30%)d0.34(11.43%)	0.000811042	1.015951567 Hartree
68	RY(3)C1 s(0.00%)p1.00(34.68%)d1.88(65.32%)	0.000281787	1.588880153 Hartree
69	RY(4)C1 s(20.57%)p1.91(39.37%)d1.95(40.06%)	0.000107491	1.348863615 Hartree
70	RY(5)C1 s(0.00%)p1.00(24.10%)d3.15(75.90%)	0.000019526	1.603098431 Hartree
71	RY(6)C1 s(15.24%)p0.20(3.08%)d5.36(81.69%)	0.000014697	2.230565660 Hartree
72	RY(7)C1 s(63.45%)p0.03(1.73%)d0.55(34.82%)	0.000010271	3.127003044 Hartree
73	RY(8)C1 s(54.83%)p0.10(5.26%)d0.73(39.91%)	0.000003034	2.217719676 Hartree
74	RY(9)C1 s(0.00%)p1.00(41.33%)d1.42(58.67%)	0.000001400	1.354846476 Hartree
75	RY(10)C1 s(12.55%)p0.05(0.61%)d6.92(86.84%)	0.000001453	2.407081414 Hartree
76	RY(1)C2 s(13.44%)p6.42(86.29%)d0.02(0.26%)	0.016355026	0.821990207 Hartree
77	RY(2)C2 s(0.22%)p99.99(57.38%)d99.99(42.40%)	0.005451109	1.538520039 Hartree
78	RY(3)C2 s(0.00%)p1.00(46.49%)d1.15(53.51%)	0.002150130	1.413671832 Hartree
79	RY(4)C2 s(4.17%)p9.87(41.13%)d13.12(54.70%)	0.001803719	1.838063691 Hartree
80	RY(5)C2 s(40.22%)p0.15(5.86%)d1.34(53.93%)	0.000756713	1.892888038 Hartree
81	RY(6)C2 s(0.00%)p1.00(25.57%)d2.91(74.43%)	0.000749385	1.620253369 Hartree
82	RY(7)C2 s(70.56%)p0.03(2.43%)d0.38(27.01%)	0.000196740	2.229988490 Hartree
83	RY(8)C2 s(67.23%)p0.10(6.95%)d0.38(25.83%)	0.000078724	3.352333163 Hartree
84	RY(9)C2 s(0.00%)p1.00(28.17%)d2.55(71.83%)	0.000037975	1.590472063 Hartree
85	RY(10)C2 s(4.31%)p0.02(0.10%)d22.18(95.59%)	0.000001852	2.273970264 Hartree
86	RY(1)C3 s(1.83%)p52.23(95.46%)d1.49(2.71%)	0.004908017	1.170441696 Hartree
87	RY(2)C3 s(2.48%)p36.88(91.49%)d2.43(6.03%)	0.004751424	1.373385361 Hartree
88	RY(3)C3 s(80.11%)p0.02(1.76%)d0.23(18.13%)	0.000735192	1.347515013 Hartree
89	RY(4)C3 s(0.00%)p1.00(87.73%)d0.14(12.27%)	0.000689868	0.856583123 Hartree
90	RY(5)C3 s(0.00%)p1.00(12.19%)d7.20(87.81%)	0.000587612	1.790970974 Hartree
91	RY(6)C3 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000260710	1.900734772 Hartree
92	RY(7)C3 s(15.80%)p0.25(3.87%)d5.08(80.32%)	0.000120681	2.248144442 Hartree
93	RY(8)C3 s(89.71%)p0.01(0.82%)d0.11(9.47%)	0.000068014	4.043313869 Hartree
94	RY(9)C3 s(6.92%)p0.97(6.68%)d12.49(86.40%)	0.000021357	2.426467723 Hartree
95	RY(10)C3 s(3.20%)p0.00(0.01%)d30.27(96.79%)	0.000002493	2.345375926 Hartree
96	RY(1)C4 s(0.03%)p99.99(95.42%)d99.99(4.55%)	0.005530726	1.247283433 Hartree
97	RY(2)C4 s(0.11%)p99.99(98.13%)d15.61(1.76%)	0.003548656	0.811205884 Hartree
98	RY(3)C4 s(0.00%)p1.00(10.97%)d8.12(89.03%)	0.000814001	1.800552376 Hartree
99	RY(4)C4 s(0.00%)p1.00(78.28%)d0.28(21.72%)	0.000328675	0.862513426 Hartree
100	RY(5)C4 s(89.42%)p0.00(0.34%)d0.11(10.24%)	0.000291732	1.163331233 Hartree
101	RY(6)C4 s(10.02%)p0.06(0.56%)d8.93(89.42%)	0.000096363	2.282390965 Hartree
102	RY(7)C4 s(89.78%)p0.01(0.62%)d0.11(9.60%)	0.000044483	4.009026329 Hartree
103	RY(8)C4 s(6.52%)p0.78(5.06%)d13.57(88.42%)	0.000029490	2.436041776 Hartree
104	RY(9)C4 s(0.00%)p1.00(10.80%)d8.26(89.20%)	0.000005589	1.710468711 Hartree
105	RY(10)C4 s(4.18%)p0.00(0.02%)d22.90(95.80%)	0.000003922	2.352229792 Hartree
106	RY(1)C5 s(0.12%)p99.99(91.89%)d66.14(7.98%)	0.003545875	1.280735323 Hartree
107	RY(2)C5 s(0.08%)p99.99(98.85%)d13.97(1.08%)	0.002244250	0.837585456 Hartree
108	RY(3)C5 s(0.00%)p1.00(95.18%)d0.05(4.82%)	0.000598066	0.661970546 Hartree
109	RY(4)C5 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000529824	1.929424143 Hartree
110	RY(5)C5 s(89.31%)p0.00(0.15%)d0.12(10.54%)	0.000260527	1.203926007 Hartree
111	RY(6)C5 s(25.71%)p0.05(1.38%)d2.84(72.91%)	0.000085559	2.651308247 Hartree
112	RY(7)C5 s(50.76%)p0.03(1.69%)d0.94(47.55%)	0.000054348	3.196750954 Hartree
113	RY(8)C5 s(32.43%)p0.19(6.09%)d1.90(61.47%)	0.000024093	2.791538811 Hartree
114	RY(9)C5 s(0.00%)p1.00(4.52%)d21.13(95.48%)	0.000020154	1.765660182 Hartree
115	RY(10)C5 s(1.66%)p0.05(0.08%)d59.18(98.26%)	0.000001740	2.341274717 Hartree
116	RY(1)C6 s(1.31%)p73.49(96.09%)d1.99(2.60%)	0.006535769	0.981086735 Hartree
117	RY(2)C6 s(0.02%)p99.99(85.48%)d99.99(14.50%)	0.004090300	1.242513743 Hartree
118	RY(3)C6 s(0.00%)p1.00(0.41%)d99.99(99.59%)	0.002000575	1.982225669 Hartree
119	RY(4)C6 s(50.40%)p0.02(0.91%)d0.97(48.69%)	0.001565221	1.854745716 Hartree
120	RY(5)C6 s(0.00%)p1.00(0.73%)d99.99(99.27%)	0.000792812	1.907551448 Hartree
121	RY(6)C6 s(0.00%)p1.00(98.91%)d0.01(1.09%)	0.000406052	0.658015056 Hartree
122	RY(7)C6 s(29.38%)p0.33(9.59%)d2.08(61.04%)	0.000218267	1.944201715 Hartree
123	RY(8)C6 s(53.81%)p0.10(5.25%)d0.76(40.94%)	0.000116948	2.651492503 Hartree
124	RY(9)C6 s(58.32%)p0.04(2.38%)d0.67(39.30%)	0.000049881	3.362679390 Hartree
125	RY(10)C6 s(6.96%)p0.06(0.40%)d13.31(92.64%)	0.000003049	2.359597237 Hartree
126	RY(1)C7 s(0.10%)p99.99(94.47%)d55.06(5.44%)	0.004727996	1.242549449 Hartree
127	RY(2)C7 s(0.10%)p99.99(98.27%)d16.49(1.63%)	0.002989147	0.766944797 Hartree
128	RY(3)C7 s(0.00%)p1.00(96.94%)d0.03(3.06%)	0.000659558	0.638803720 Hartree
129	RY(4)C7 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000494928	1.939885051 Hartree
130	RY(5)C7 s(97.56%)p0.00(0.12%)d0.02(2.32%)	0.000377672	1.126244067 Hartree
131	RY(6)C7 s(2.68%)p0.60(1.62%)d35.70(95.70%)	0.000094420	2.318589170 Hartree
132	RY(7)C7 s(96.79%)p0.00(0.01%)d0.03(3.20%)	0.000048092	4.175348683 Hartree
133	RY(8)C7 s(0.00%)p1.00(3.09%)d31.34(96.91%)	0.000025462	1.780193570 Hartree
134	RY(9)C7 s(1.18%)p4.54(5.36%)d79.05(93.45%)	0.000014029	2.193972678 Hartree
135	RY(10)C7 s(1.65%)p0.18(0.30%)d59.37(98.05%)	0.000002435	2.363514633 Hartree
136	RY(1)C8 s(0.10%)p99.99(92.81%)d70.80(7.09%)	0.004324980	1.284692137 Hartree
137	RY(2)C8 s(0.08%)p99.99(97.92%)d24.19(2.00%)	0.002060148	0.843020129 Hartree
138	RY(3)C8 s(0.00%)p1.00(2.13%)d45.86(97.87%)	0.000788116	1.914214621 Hartree
139	RY(4)C8 s(0.00%)p1.00(89.83%)d0.11(10.17%)	0.000368487	0.715345208 Hartree
140	RY(5)C8 s(90.19%)p0.01(0.60%)d0.10(9.21%)	0.000143710	1.181899456 Hartree
141	RY(6)C8 s(14.51%)p0.10(1.41%)d5.80(84.08%)	0.000100529	2.335745098 Hartree
142	RY(7)C8 s(60.86%)p0.05(2.77%)d0.60(36.37%)	0.000045113	3.387148868 Hartree
143	RY(8)C8 s(34.21%)p0.11(3.82%)d1.81(61.97%)	0.000021319	2.899335850 Hartree
144	RY(9)C8 s(0.00%)p1.00(8.09%)d11.37(91.91%)	0.000015523	1.732625186 Hartree
145	RY(10)C8 s(0.13%)p6.27(0.79%)d99.99(99.08%)	0.000004260	2.365956125 Hartree
146	RY(1)H9 s(100.00%)	0.000865880	0.634965306 Hartree
147	RY(1)H10 s(100.00%)	0.001187221	0.581345368 Hartree
148	RY(1)O11 s(19.07%)p3.82(72.89%)d0.42(8.04%)	0.002727726	1.131534487 Hartree
149	RY(2)O11 s(0.00%)p1.00(97.62%)d0.02(2.38%)	0.002251897	1.048939092 Hartree
150	RY(3)O11 s(9.87%)p7.22(71.26%)d1.91(18.87%)	0.000536917	1.893636535 Hartree
151	RY(4)O11 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000205532	1.957291695 Hartree
152	RY(5)O11 s(64.15%)p0.51(32.45%)d0.05(3.40%)	0.000126465	2.267228599 Hartree
153	RY(6)O11 s(38.56%)p0.25(9.47%)d1.35(51.96%)	0.000055193	2.581408727 Hartree
154	RY(7)O11 s(46.41%)p0.10(4.45%)d1.06(49.15%)	0.000020775	2.970780803 Hartree
155	RY(8)O11 s(0.00%)p1.00(2.43%)d40.18(97.57%)	0.000011603	1.864673513 Hartree
156	RY(9)O11 s(9.63%)p0.85(8.21%)d8.53(82.16%)	0.000008999	2.408367185 Hartree
157	RY(10)O11 s(12.36%)p0.13(1.58%)d6.96(86.07%)	0.000004671	2.187632283 Hartree
158	RY(1)C12 s(21.13%)p2.51(52.99%)d1.23(25.88%)	0.002090451	1.118221552 Hartree
159	RY(2)C12 s(1.20%)p80.70(97.02%)d1.48(1.78%)	0.001555217	0.752518268 Hartree
160	RY(3)C12 s(0.00%)p1.00(0.43%)d99.99(99.57%)	0.001265619	2.003861011 Hartree
161	RY(4)C12 s(8.72%)p2.00(17.48%)d8.46(73.79%)	0.000305145	1.747706835 Hartree
162	RY(5)C12 s(0.00%)p1.00(97.20%)d0.03(2.80%)	0.000244577	0.584959997 Hartree
163	RY(6)C12 s(13.52%)p0.18(2.38%)d6.22(84.10%)	0.000032874	2.023895968 Hartree
164	RY(7)C12 s(47.70%)p0.03(1.45%)d1.07(50.85%)	0.000005462	3.060523358 Hartree
165	RY(8)C12 s(59.23%)p0.39(23.10%)d0.30(17.67%)	0.000002156	1.270919036 Hartree
166	RY(9)C12 s(0.00%)p1.00(2.49%)d39.17(97.51%)	0.000001116	1.908673193 Hartree
167	RY(10)C12 s(48.43%)p0.12(6.05%)d0.94(45.52%)	0.000000214	2.888156372 Hartree
168	RY(1)H13 s(100.00%)	0.000458720	0.594999695 Hartree
169	RY(1)H14 s(100.00%)	0.001724306	0.648356351 Hartree
170	RY(1)H15 s(100.00%)	0.001724306	0.648356351 Hartree
171	RY(1)H16 s(100.00%)	0.000825746	0.633820104 Hartree
172	RY(1)H17 s(100.00%)	0.002037973	0.609885129 Hartree
173	RY(1)O18 s(0.04%)p99.99(98.95%)d25.84(1.01%)	0.002457131	1.184274170 Hartree
174	RY(2)O18 s(0.00%)p1.00(95.53%)d0.05(4.47%)	0.000410427	1.041621472 Hartree
175	RY(3)O18 s(47.36%)p0.76(35.87%)d0.35(16.77%)	0.000166451	1.924581905 Hartree
176	RY(4)O18 s(60.33%)p0.19(11.64%)d0.46(28.03%)	0.000044364	2.535978158 Hartree
177	RY(5)O18 s(63.35%)p0.40(25.20%)d0.18(11.46%)	0.000037093	2.021802801 Hartree
178	RY(6)O18 s(11.46%)p1.61(18.50%)d6.11(70.04%)	0.000016671	1.990498290 Hartree
179	RY(7)O18 s(0.00%)p1.00(1.20%)d82.19(98.80%)	0.000008463	1.824898000 Hartree
180	RY(8)O18 s(0.00%)p1.00(3.55%)d27.20(96.45%)	0.000001154	2.014149423 Hartree
181	RY(9)O18 s(5.69%)p0.07(0.37%)d16.52(93.94%)	0.000001496	2.196663343 Hartree
182	RY(10)O18 s(11.81%)p0.84(9.97%)d6.63(78.22%)	0.000000453	2.894958707 Hartree
183	RY(1)H19 s(100.00%)	0.001639439	0.653042016 Hartree
184	RY(1)H20 s(100.00%)	0.000788482	0.675920115 Hartree
185	RY(1)H21 s(100.00%)	0.000788482	0.675920115 Hartree

Natural Bond Orbitals

Display Range		- / 185
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994346	-10.184192575 Hartree
2	CR(1)C2	2	1.999995877	-10.268148559 Hartree
3	CR(1)C3	3	1.999996635	-10.191944283 Hartree
4	CR(1)C4	4	1.999996298	-10.197282917 Hartree
5	CR(1)C5	5	1.999996327	-10.196188875 Hartree
6	CR(1)C6	6	1.999995534	-10.261096428 Hartree
7	CR(1)C7	7	1.999996288	-10.193490380 Hartree
8	CR(1)C8	8	1.999996366	-10.202840077 Hartree
9	CR(1)O11	9	1.999997720	-19.190409284 Hartree
10	CR(1)C12	10	1.999994125	-10.250047691 Hartree
11	CR(1)O18	11	1.999997893	-19.125309087 Hartree
12	LP(1)O11	12	1.964097947	-0.484522525 Hartree
13	LP(2)O11	13	1.828671471	-0.315310453 Hartree
14	LP(1)O18	14	1.978194603	-0.534216765 Hartree
15	LP(2)O18	15	1.890453922	-0.244061999 Hartree
16	BD(1)C1-C2	16, 17	1.990979609	-0.547996110 Hartree
17	BD(1)C1-H19	18, 19	1.989450965	-0.469904006 Hartree
18	BD(1)C1-H20	20, 21	1.976464536	-0.477555211 Hartree
19	BD(1)C1-H21	22, 23	1.976464536	-0.477555211 Hartree
20	BD(1)C2-C3	24, 25	1.981514506	-0.564955081 Hartree
21	BD(1)C2-O18	26, 27	1.995966835	-0.884783914 Hartree
22	BD(2)C2-O18	28, 29	1.973611601	-0.356912671 Hartree
23	BD(1)C3-C4	30, 31	1.975095560	-0.578753547 Hartree
24	BD(2)C3-C4	32, 33	1.627846535	-0.240303710 Hartree
25	BD(1)C3-C8	34, 35	1.977016974	-0.583578182 Hartree
26	BD(1)C4-C5	36, 37	1.976519709	-0.589635370 Hartree
27	BD(1)C4-H17	38, 39	1.980492197	-0.477845696 Hartree
28	BD(1)C5-C6	40, 41	1.981756106	-0.608259772 Hartree
29	BD(2)C5-C6	42, 43	1.632912380	-0.257557373 Hartree
30	BD(1)C5-H16	44, 45	1.979698143	-0.495080454 Hartree
31	BD(1)C6-C7	46, 47	1.975795876	-0.600577366 Hartree
32	BD(1)C6-O11	48, 49	1.992096795	-0.801165930 Hartree
33	BD(1)C7-C8	50, 51	1.977786478	-0.592882441 Hartree
34	BD(2)C7-C8	52, 53	1.708420653	-0.253032288 Hartree
35	BD(1)C7-H10	54, 55	1.980314355	-0.486964146 Hartree
36	BD(1)C8-H9	56, 57	1.981549929	-0.492173860 Hartree
37	BD(1)O11-C12	58, 59	1.992820853	-0.735484395 Hartree
38	BD(1)C12-H13	60, 61	1.991121675	-0.507189075 Hartree
39	BD(1)C12-H14	62, 63	1.995795799	-0.510217891 Hartree
40	BD(1)C12-H15	64, 65	1.995795799	-0.510217891 Hartree
41	BD*(1)C1-C2		0.052957278	0.393421877 Hartree
42	BD*(1)C1-H19		0.004471309	0.466683642 Hartree
43	BD*(1)C1-H20		0.006192623	0.438637962 Hartree
44	BD*(1)C1-H21		0.006192623	0.438637962 Hartree
45	BD*(1)C2-C3		0.065230204	0.455229916 Hartree
46	BD*(1)C2-O18		0.009526352	0.606042326 Hartree
47	BD*(2)C2-O18		0.144505161	0.030222582 Hartree
48	BD*(1)C3-C4		0.020132463	0.578972584 Hartree
49	BD*(2)C3-C4		0.372063555	0.038216748 Hartree
50	BD*(1)C3-C8		0.021670020	0.571540980 Hartree
51	BD*(1)C4-C5		0.012098532	0.595241322 Hartree
52	BD*(1)C4-H17		0.015683974	0.491820905 Hartree
53	BD*(1)C5-C6		0.028312199	0.552849701 Hartree
54	BD*(2)C5-C6		0.396336156	0.022448009 Hartree
55	BD*(1)C5-H16		0.013062879	0.470351316 Hartree
56	BD*(1)C6-C7		0.021898961	0.555469506 Hartree
57	BD*(1)C6-O11		0.028029855	0.374564446 Hartree
58	BD*(1)C7-C8		0.011554785	0.596313725 Hartree
59	BD*(2)C7-C8		0.303243284	0.033970533 Hartree
60	BD*(1)C7-H10		0.011869417	0.475194906 Hartree
61	BD*(1)C8-H9		0.012690246	0.471455978 Hartree
62	BD*(1)O11-C12		0.007939250	0.280512489 Hartree
63	BD*(1)C12-H13		0.007413500	0.450776727 Hartree
64	BD*(1)C12-H14		0.018877839	0.424228186 Hartree
65	BD*(1)C12-H15		0.018877839	0.424228186 Hartree
66	RY(1)C1	66	0.001748762	0.850996152 Hartree
67	RY(2)C1	67	0.000811042	1.015951567 Hartree
68	RY(3)C1	68	0.000281787	1.588880153 Hartree
69	RY(4)C1	69	0.000107491	1.348863615 Hartree
70	RY(5)C1	70	0.000019526	1.603098431 Hartree
71	RY(6)C1	71	0.000014697	2.230565660 Hartree
72	RY(7)C1	72	0.000010271	3.127003044 Hartree
73	RY(8)C1	73	0.000003034	2.217719676 Hartree
74	RY(9)C1	74	0.000001400	1.354846476 Hartree
75	RY(10)C1	75	0.000001453	2.407081414 Hartree
76	RY(1)C2	76	0.016355026	0.821990207 Hartree
77	RY(2)C2	77	0.005451109	1.538520039 Hartree
78	RY(3)C2	78	0.002150130	1.413671832 Hartree
79	RY(4)C2	79	0.001803719	1.838063691 Hartree
80	RY(5)C2	80	0.000756713	1.892888038 Hartree
81	RY(6)C2	81	0.000749385	1.620253369 Hartree
82	RY(7)C2	82	0.000196740	2.229988490 Hartree
83	RY(8)C2	83	0.000078724	3.352333163 Hartree
84	RY(9)C2	84	0.000037975	1.590472063 Hartree
85	RY(10)C2	85	0.000001852	2.273970264 Hartree
86	RY(1)C3	86	0.004908017	1.170441696 Hartree
87	RY(2)C3	87	0.004751424	1.373385361 Hartree
88	RY(3)C3	88	0.000735192	1.347515013 Hartree
89	RY(4)C3	89	0.000689868	0.856583123 Hartree
90	RY(5)C3	90	0.000587612	1.790970974 Hartree
91	RY(6)C3	91	0.000260710	1.900734772 Hartree
92	RY(7)C3	92	0.000120681	2.248144442 Hartree
93	RY(8)C3	93	0.000068014	4.043313869 Hartree
94	RY(9)C3	94	0.000021357	2.426467723 Hartree
95	RY(10)C3	95	0.000002493	2.345375926 Hartree
96	RY(1)C4	96	0.005530726	1.247283433 Hartree
97	RY(2)C4	97	0.003548656	0.811205884 Hartree
98	RY(3)C4	98	0.000814001	1.800552376 Hartree
99	RY(4)C4	99	0.000328675	0.862513426 Hartree
100	RY(5)C4	100	0.000291732	1.163331233 Hartree
101	RY(6)C4	101	0.000096363	2.282390965 Hartree
102	RY(7)C4	102	0.000044483	4.009026329 Hartree
103	RY(8)C4	103	0.000029490	2.436041776 Hartree
104	RY(9)C4	104	0.000005589	1.710468711 Hartree
105	RY(10)C4	105	0.000003922	2.352229792 Hartree
106	RY(1)C5	106	0.003545875	1.280735323 Hartree
107	RY(2)C5	107	0.002244250	0.837585456 Hartree
108	RY(3)C5	108	0.000598066	0.661970546 Hartree
109	RY(4)C5	109	0.000529824	1.929424143 Hartree
110	RY(5)C5	110	0.000260527	1.203926007 Hartree
111	RY(6)C5	111	0.000085559	2.651308247 Hartree
112	RY(7)C5	112	0.000054348	3.196750954 Hartree
113	RY(8)C5	113	0.000024093	2.791538811 Hartree
114	RY(9)C5	114	0.000020154	1.765660182 Hartree
115	RY(10)C5	115	0.000001740	2.341274717 Hartree
116	RY(1)C6	116	0.006535769	0.981086735 Hartree
117	RY(2)C6	117	0.004090300	1.242513743 Hartree
118	RY(3)C6	118	0.002000575	1.982225669 Hartree
119	RY(4)C6	119	0.001565221	1.854745716 Hartree
120	RY(5)C6	120	0.000792812	1.907551448 Hartree
121	RY(6)C6	121	0.000406052	0.658015056 Hartree
122	RY(7)C6	122	0.000218267	1.944201715 Hartree
123	RY(8)C6	123	0.000116948	2.651492503 Hartree
124	RY(9)C6	124	0.000049881	3.362679390 Hartree
125	RY(10)C6	125	0.000003049	2.359597237 Hartree
126	RY(1)C7	126	0.004727996	1.242549449 Hartree
127	RY(2)C7	127	0.002989147	0.766944797 Hartree
128	RY(3)C7	128	0.000659558	0.638803720 Hartree
129	RY(4)C7	129	0.000494928	1.939885051 Hartree
130	RY(5)C7	130	0.000377672	1.126244067 Hartree
131	RY(6)C7	131	0.000094420	2.318589170 Hartree
132	RY(7)C7	132	0.000048092	4.175348683 Hartree
133	RY(8)C7	133	0.000025462	1.780193570 Hartree
134	RY(9)C7	134	0.000014029	2.193972678 Hartree
135	RY(10)C7	135	0.000002435	2.363514633 Hartree
136	RY(1)C8	136	0.004324980	1.284692137 Hartree
137	RY(2)C8	137	0.002060148	0.843020129 Hartree
138	RY(3)C8	138	0.000788116	1.914214621 Hartree
139	RY(4)C8	139	0.000368487	0.715345208 Hartree
140	RY(5)C8	140	0.000143710	1.181899456 Hartree
141	RY(6)C8	141	0.000100529	2.335745098 Hartree
142	RY(7)C8	142	0.000045113	3.387148868 Hartree
143	RY(8)C8	143	0.000021319	2.899335850 Hartree
144	RY(9)C8	144	0.000015523	1.732625186 Hartree
145	RY(10)C8	145	0.000004260	2.365956125 Hartree
146	RY(1)H9	146	0.000865880	0.634965306 Hartree
147	RY(1)H10	147	0.001187221	0.581345368 Hartree
148	RY(1)O11	148	0.002727726	1.131534487 Hartree
149	RY(2)O11	149	0.002251897	1.048939092 Hartree
150	RY(3)O11	150	0.000536917	1.893636535 Hartree
151	RY(4)O11	151	0.000205532	1.957291695 Hartree
152	RY(5)O11	152	0.000126465	2.267228599 Hartree
153	RY(6)O11	153	0.000055193	2.581408727 Hartree
154	RY(7)O11	154	0.000020775	2.970780803 Hartree
155	RY(8)O11	155	0.000011603	1.864673513 Hartree
156	RY(9)O11	156	0.000008999	2.408367185 Hartree
157	RY(10)O11	157	0.000004671	2.187632283 Hartree
158	RY(1)C12	158	0.002090451	1.118221552 Hartree
159	RY(2)C12	159	0.001555217	0.752518268 Hartree
160	RY(3)C12	160	0.001265619	2.003861011 Hartree
161	RY(4)C12	161	0.000305145	1.747706835 Hartree
162	RY(5)C12	162	0.000244577	0.584959997 Hartree
163	RY(6)C12	163	0.000032874	2.023895968 Hartree
164	RY(7)C12	164	0.000005462	3.060523358 Hartree
165	RY(8)C12	165	0.000002156	1.270919036 Hartree
166	RY(9)C12	166	0.000001116	1.908673193 Hartree
167	RY(10)C12	167	0.000000214	2.888156372 Hartree
168	RY(1)H13	168	0.000458720	0.594999695 Hartree
169	RY(1)H14	169	0.001724306	0.648356351 Hartree
170	RY(1)H15	170	0.001724306	0.648356351 Hartree
171	RY(1)H16	171	0.000825746	0.633820104 Hartree
172	RY(1)H17	172	0.002037973	0.609885129 Hartree
173	RY(1)O18	173	0.002457131	1.184274170 Hartree
174	RY(2)O18	174	0.000410427	1.041621472 Hartree
175	RY(3)O18	175	0.000166451	1.924581905 Hartree
176	RY(4)O18	176	0.000044364	2.535978158 Hartree
177	RY(5)O18	177	0.000037093	2.021802801 Hartree
178	RY(6)O18	178	0.000016671	1.990498290 Hartree
179	RY(7)O18	179	0.000008463	1.824898000 Hartree
180	RY(8)O18	180	0.000001154	2.014149423 Hartree
181	RY(9)O18	181	0.000001496	2.196663343 Hartree
182	RY(10)O18	182	0.000000453	2.894958707 Hartree
183	RY(1)H19	183	0.001639439	0.653042016 Hartree
184	RY(1)H20	184	0.000788482	0.675920115 Hartree
185	RY(1)H21	185	0.000788482	0.675920115 Hartree

Quote

ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH

WebMO Job Summary

354959: C9H10O2 4'-methoxyacetophenone, 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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