WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₇H₆O₂
Symmetry	CS
Basis	6-31G(d)
RM062X Energy	-420.647286355 Hartree
Dipole Moment	1.8355 Debye
Server	batch (202895)
CPU time	227.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.8903834	0.12976922188
b	1.2315794	0.04108106682
c	0.9354453	0.03120309651

Partial Charges

Atom	Symbol	Charge
1	C	-0.172800
2	C	-0.150399
3	C	-0.172375
4	C	-0.170176
5	C	0.000032
6	C	-0.169400
7	H	0.200958
8	C	0.584824
9	O	-0.482605
10	O	-0.618886
11	H	0.437215
12	H	0.196132
13	H	0.172030
14	H	0.172073
15	H	0.173375

Molecular Orbitals

Display Range		- / 147
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.68738 Hartree
2	-	2	-19.63129 Hartree
3	-	2	-10.68644 Hartree
4	-	2	-10.56792 Hartree
5	-	2	-10.56413 Hartree
6	-	2	-10.56348 Hartree
7	-	2	-10.56109 Hartree
8	-	2	-10.56005 Hartree
9	-	2	-10.55945 Hartree
10	-	2	-1.23386 Hartree
11	-	2	-1.13546 Hartree
12	-	2	-0.97071 Hartree
13	-	2	-0.86811 Hartree
14	-	2	-0.85101 Hartree
15	-	2	-0.74986 Hartree
16	-	2	-0.69903 Hartree
17	-	2	-0.66800 Hartree
18	-	2	-0.61239 Hartree
19	-	2	-0.57544 Hartree
20	-	2	-0.55508 Hartree
21	-	2	-0.53273 Hartree
22	-	2	-0.52492 Hartree
23	-	2	-0.51161 Hartree
24	-	2	-0.49667 Hartree
25	-	2	-0.47318 Hartree
26	-	2	-0.44218 Hartree
27	-	2	-0.42317 Hartree
28	-	2	-0.40860 Hartree
29	-	2	-0.39137 Hartree
30	-	2	-0.35224 Hartree
31	-	2	-0.31450 Hartree
32	-	2	-0.31264 Hartree
33	-	0	-0.01005 Hartree
34	-	0	0.02762 Hartree
35	-	0	0.10828 Hartree
36	-	0	0.12125 Hartree
37	-	0	0.14282 Hartree
38	-	0	0.18862 Hartree
39	-	0	0.20372 Hartree
40	-	0	0.22608 Hartree
41	-	0	0.23009 Hartree
42	-	0	0.23535 Hartree
43	-	0	0.29538 Hartree
44	-	0	0.32151 Hartree
45	-	0	0.33560 Hartree
46	-	0	0.34318 Hartree
47	-	0	0.34535 Hartree
48	-	0	0.40874 Hartree
49	-	0	0.42373 Hartree
50	-	0	0.53187 Hartree
51	-	0	0.55443 Hartree
52	-	0	0.58091 Hartree
53	-	0	0.59368 Hartree
54	-	0	0.59602 Hartree
55	-	0	0.61192 Hartree
56	-	0	0.63645 Hartree
57	-	0	0.64163 Hartree
58	-	0	0.64241 Hartree
59	-	0	0.65626 Hartree
60	-	0	0.66207 Hartree
61	-	0	0.67481 Hartree
62	-	0	0.68859 Hartree
63	-	0	0.70805 Hartree
64	-	0	0.75099 Hartree
65	-	0	0.75392 Hartree
66	-	0	0.80976 Hartree
67	-	0	0.81847 Hartree
68	-	0	0.86369 Hartree
69	-	0	0.88246 Hartree
70	-	0	0.89705 Hartree
71	-	0	0.90143 Hartree
72	-	0	0.90981 Hartree
73	-	0	0.92497 Hartree
74	-	0	0.95645 Hartree
75	-	0	0.98159 Hartree
76	-	0	0.99291 Hartree
77	-	0	1.00625 Hartree
78	-	0	1.02252 Hartree
79	-	0	1.05039 Hartree
80	-	0	1.09765 Hartree
81	-	0	1.11763 Hartree
82	-	0	1.12924 Hartree
83	-	0	1.14390 Hartree
84	-	0	1.19726 Hartree
85	-	0	1.22375 Hartree
86	-	0	1.29711 Hartree
87	-	0	1.31289 Hartree
88	-	0	1.35206 Hartree
89	-	0	1.35548 Hartree
90	-	0	1.39126 Hartree
91	-	0	1.45604 Hartree
92	-	0	1.47481 Hartree
93	-	0	1.48065 Hartree
94	-	0	1.49502 Hartree
95	-	0	1.53121 Hartree
96	-	0	1.53673 Hartree
97	-	0	1.55315 Hartree
98	-	0	1.56604 Hartree
99	-	0	1.72315 Hartree
100	-	0	1.74225 Hartree
101	-	0	1.80578 Hartree
102	-	0	1.81559 Hartree
103	-	0	1.83171 Hartree
104	-	0	1.88001 Hartree
105	-	0	1.91986 Hartree
106	-	0	1.92380 Hartree
107	-	0	1.95163 Hartree
108	-	0	1.96061 Hartree
109	-	0	1.98544 Hartree
110	-	0	2.03332 Hartree
111	-	0	2.06598 Hartree
112	-	0	2.09895 Hartree
113	-	0	2.11951 Hartree
114	-	0	2.17861 Hartree
115	-	0	2.18388 Hartree
116	-	0	2.18615 Hartree
117	-	0	2.19087 Hartree
118	-	0	2.30607 Hartree
119	-	0	2.32066 Hartree
120	-	0	2.33235 Hartree
121	-	0	2.34456 Hartree
122	-	0	2.43615 Hartree
123	-	0	2.51782 Hartree
124	-	0	2.53222 Hartree
125	-	0	2.61744 Hartree
126	-	0	2.63600 Hartree
127	-	0	2.64134 Hartree
128	-	0	2.69946 Hartree
129	-	0	2.73282 Hartree
130	-	0	2.75713 Hartree
131	-	0	2.76451 Hartree
132	-	0	2.78730 Hartree
133	-	0	2.85485 Hartree
134	-	0	2.91564 Hartree
135	-	0	3.01977 Hartree
136	-	0	3.13018 Hartree
137	-	0	3.18951 Hartree
138	-	0	3.44470 Hartree
139	-	0	3.89171 Hartree
140	-	0	4.10411 Hartree
141	-	0	4.13029 Hartree
142	-	0	4.13814 Hartree
143	-	0	4.25901 Hartree
144	-	0	4.34084 Hartree
145	-	0	4.40925 Hartree
146	-	0	4.51424 Hartree
147	-	0	4.73858 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.24497
2	C	-0.21968
3	C	-0.24537
4	C	-0.20229
5	C	-0.18530
6	C	-0.19298
7	H	0.26723
8	C	0.84867
9	O	-0.61258
10	O	-0.73546
11	H	0.51246
12	H	0.26355
13	H	0.24913
14	H	0.24783
15	H	0.24976

Natural Atomic Orbitals

Display Range		- / 147
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996833	-10.559555581 Hartree
2	C1 Val(2s)	0.966280999	-0.112098386 Hartree
3	C1 Ryd(3s)	0.000574150	1.344381824 Hartree
4	C1 Ryd(4s)	0.000040371	3.979797774 Hartree
5	C1 Val(2p)	1.181862212	-0.053987406 Hartree
6	C1 Ryd(3p)	0.005036073	1.094908453 Hartree
7	C1 Val(2p)	1.084406177	-0.017931686 Hartree
8	C1 Ryd(3p)	0.004381458	0.803678424 Hartree
9	C1 Val(2p)	0.998604742	-0.114744069 Hartree
10	C1 Ryd(3p)	0.000609122	0.668676711 Hartree
11	C1 Ryd(3d)	0.000823486	2.399175001 Hartree
12	C1 Ryd(3d)	0.000399725	1.860990854 Hartree
13	C1 Ryd(3d)	0.000479308	1.957953578 Hartree
14	C1 Ryd(3d)	0.000794421	2.406128282 Hartree
15	C1 Ryd(3d)	0.000681191	2.277317562 Hartree
16	C2 Cor(1s)	1.999996881	-10.564026571 Hartree
17	C2 Val(2s)	0.970417475	-0.117847287 Hartree
18	C2 Ryd(3s)	0.000509241	1.335263336 Hartree
19	C2 Ryd(4s)	0.000036647	3.982562181 Hartree
20	C2 Val(2p)	1.062969847	-0.012000234 Hartree
21	C2 Ryd(3p)	0.004018583	0.737989739 Hartree
22	C2 Val(2p)	1.203112434	-0.063136027 Hartree
23	C2 Ryd(3p)	0.005138012	1.151911930 Hartree
24	C2 Val(2p)	0.969668889	-0.114485567 Hartree
25	C2 Ryd(3p)	0.000585250	0.667801858 Hartree
26	C2 Ryd(3d)	0.000700812	2.405787538 Hartree
27	C2 Ryd(3d)	0.000541734	1.974901112 Hartree
28	C2 Ryd(3d)	0.000368959	1.834584660 Hartree
29	C2 Ryd(3d)	0.000942215	2.387467085 Hartree
30	C2 Ryd(3d)	0.000671796	2.263519972 Hartree
31	C3 Cor(1s)	1.999996840	-10.560100981 Hartree
32	C3 Val(2s)	0.965767346	-0.112767710 Hartree
33	C3 Ryd(3s)	0.000604962	1.317058285 Hartree
34	C3 Ryd(4s)	0.000040836	4.007278721 Hartree
35	C3 Val(2p)	1.156556439	-0.045784791 Hartree
36	C3 Ryd(3p)	0.004959249	1.019274033 Hartree
37	C3 Val(2p)	1.108865837	-0.027508357 Hartree
38	C3 Ryd(3p)	0.004583778	0.879239376 Hartree
39	C3 Val(2p)	1.000188368	-0.115532603 Hartree
40	C3 Ryd(3p)	0.000636084	0.667854243 Hartree
41	C3 Ryd(3d)	0.000895756	2.391319973 Hartree
42	C3 Ryd(3d)	0.000414040	1.885648468 Hartree
43	C3 Ryd(3d)	0.000456904	1.931063283 Hartree
44	C3 Ryd(3d)	0.000716357	2.411986703 Hartree
45	C3 Ryd(3d)	0.000683921	2.275587611 Hartree
46	C4 Cor(1s)	1.999996820	-10.563441831 Hartree
47	C4 Val(2s)	0.959910837	-0.103766340 Hartree
48	C4 Ryd(3s)	0.000567145	1.403110875 Hartree
49	C4 Ryd(4s)	0.000037047	3.945413613 Hartree
50	C4 Val(2p)	1.182997268	-0.053493742 Hartree
51	C4 Ryd(3p)	0.004963246	1.097245299 Hartree
52	C4 Val(2p)	1.087604546	-0.020812755 Hartree
53	C4 Ryd(3p)	0.004009221	0.882366188 Hartree
54	C4 Val(2p)	0.958443363	-0.112882075 Hartree
55	C4 Ryd(3p)	0.000609638	0.671043548 Hartree
56	C4 Ryd(3d)	0.000867086	2.403594200 Hartree
57	C4 Ryd(3d)	0.000380808	1.872449590 Hartree
58	C4 Ryd(3d)	0.000519524	1.950470497 Hartree
59	C4 Ryd(3d)	0.000725617	2.441754726 Hartree
60	C4 Ryd(3d)	0.000657771	2.289350516 Hartree
61	C5 Cor(1s)	1.999996924	-10.567840409 Hartree
62	C5 Val(2s)	0.912471937	-0.089250931 Hartree
63	C5 Ryd(3s)	0.000828037	1.091554018 Hartree
64	C5 Ryd(4s)	0.000064832	4.272938028 Hartree
65	C5 Val(2p)	1.111324062	-0.031828121 Hartree
66	C5 Ryd(3p)	0.005240292	1.133832443 Hartree
67	C5 Val(2p)	1.088651129	-0.054166747 Hartree
68	C5 Ryd(3p)	0.004950138	1.351479077 Hartree
69	C5 Val(2p)	1.058316740	-0.122547247 Hartree
70	C5 Ryd(3p)	0.000682153	0.743397665 Hartree
71	C5 Ryd(3d)	0.000534336	2.522826096 Hartree
72	C5 Ryd(3d)	0.000605871	1.974238385 Hartree
73	C5 Ryd(3d)	0.000213663	1.929164140 Hartree
74	C5 Ryd(3d)	0.000897173	2.499077370 Hartree
75	C5 Ryd(3d)	0.000525798	2.341325102 Hartree
76	C6 Cor(1s)	1.999996798	-10.560981019 Hartree
77	C6 Val(2s)	0.961024393	-0.101688709 Hartree
78	C6 Ryd(3s)	0.000642922	1.333723804 Hartree
79	C6 Ryd(4s)	0.000042616	4.014983645 Hartree
80	C6 Val(2p)	1.152536643	-0.041619051 Hartree
81	C6 Ryd(3p)	0.004873482	1.003027887 Hartree
82	C6 Val(2p)	1.117030377	-0.027030936 Hartree
83	C6 Ryd(3p)	0.004785427	0.982100140 Hartree
84	C6 Val(2p)	0.948376979	-0.109764574 Hartree
85	C6 Ryd(3p)	0.000534024	0.672034859 Hartree
86	C6 Ryd(3d)	0.000897976	2.406175585 Hartree
87	C6 Ryd(3d)	0.000400585	1.897970646 Hartree
88	C6 Ryd(3d)	0.000503809	1.928425915 Hartree
89	C6 Ryd(3d)	0.000685284	2.439407581 Hartree
90	C6 Ryd(3d)	0.000647131	2.289584804 Hartree
91	H7 Val(1s)	0.731547859	0.147144874 Hartree
92	H7 Ryd(2s)	0.001219861	0.648324123 Hartree
93	C8 Cor(1s)	1.999996276	-10.686414186 Hartree
94	C8 Val(2s)	0.774700485	-0.093806537 Hartree
95	C8 Ryd(3s)	0.004033401	1.525958883 Hartree
96	C8 Ryd(4s)	0.000388198	3.110821771 Hartree
97	C8 Val(2p)	0.681318309	0.064746623 Hartree
98	C8 Ryd(3p)	0.017636620	0.871525543 Hartree
99	C8 Val(2p)	0.893263873	0.010267685 Hartree
100	C8 Ryd(3p)	0.009359214	0.764330817 Hartree
101	C8 Val(2p)	0.758442799	-0.116393711 Hartree
102	C8 Ryd(3p)	0.000731933	0.625493475 Hartree
103	C8 Ryd(3d)	0.002171509	2.557061522 Hartree
104	C8 Ryd(3d)	0.003184356	2.135308920 Hartree
105	C8 Ryd(3d)	0.001363536	2.012928804 Hartree
106	C8 Ryd(3d)	0.004358556	2.635761367 Hartree
107	C8 Ryd(3d)	0.000383134	2.374449881 Hartree
108	O9 Cor(1s)	1.999998510	-19.631045874 Hartree
109	O9 Val(2s)	1.700534932	-0.756626627 Hartree
110	O9 Ryd(3s)	0.000349387	2.065838755 Hartree
111	O9 Ryd(4s)	0.000077426	3.683339970 Hartree
112	O9 Val(2p)	1.693305940	-0.333323614 Hartree
113	O9 Ryd(3p)	0.001162805	1.346160659 Hartree
114	O9 Val(2p)	1.749602246	-0.331973399 Hartree
115	O9 Ryd(3p)	0.001121952	1.344697787 Hartree
116	O9 Val(2p)	1.450428752	-0.280536743 Hartree
117	O9 Ryd(3p)	0.000539806	1.108687364 Hartree
118	O9 Ryd(3d)	0.004568365	2.476479554 Hartree
119	O9 Ryd(3d)	0.003052869	1.990111773 Hartree
120	O9 Ryd(3d)	0.001913052	1.944175505 Hartree
121	O9 Ryd(3d)	0.004500178	2.199261095 Hartree
122	O9 Ryd(3d)	0.001424274	2.110910339 Hartree
123	O10 Cor(1s)	1.999998492	-19.687349873 Hartree
124	O10 Val(2s)	1.683983256	-0.853599582 Hartree
125	O10 Ryd(3s)	0.000806134	1.973125181 Hartree
126	O10 Ryd(4s)	0.000099902	3.773481299 Hartree
127	O10 Val(2p)	1.644078786	-0.390166988 Hartree
128	O10 Ryd(3p)	0.001408715	1.183197925 Hartree
129	O10 Val(2p)	1.558995714	-0.369585718 Hartree
130	O10 Ryd(3p)	0.000785569	1.389171851 Hartree
131	O10 Val(2p)	1.834043471	-0.402668597 Hartree
132	O10 Ryd(3p)	0.000879988	1.028538837 Hartree
133	O10 Ryd(3d)	0.002317417	2.185428750 Hartree
134	O10 Ryd(3d)	0.002551893	1.961604225 Hartree
135	O10 Ryd(3d)	0.000327265	1.778484649 Hartree
136	O10 Ryd(3d)	0.003209687	2.473112644 Hartree
137	O10 Ryd(3d)	0.001974778	2.194113749 Hartree
138	H11 Val(1s)	0.484859777	0.169218538 Hartree
139	H11 Ryd(2s)	0.002677679	0.677666477 Hartree
140	H12 Val(1s)	0.735628526	0.140498449 Hartree
141	H12 Ryd(2s)	0.000820484	0.644857416 Hartree
142	H13 Val(1s)	0.750205647	0.130045498 Hartree
143	H13 Ryd(2s)	0.000667443	0.615472852 Hartree
144	H14 Val(1s)	0.751501670	0.127607230 Hartree
145	H14 Ryd(2s)	0.000669583	0.614782721 Hartree
146	H15 Val(1s)	0.749574668	0.131231549 Hartree
147	H15 Ryd(2s)	0.000665814	0.616113765 Hartree

Natural Hybrid Orbitals

Display Range		- / 147
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996833	-10.559555581 Hartree
2	CR(1)C2 s(100.00%)	1.999996881	-10.564026571 Hartree
3	CR(1)C3 s(100.00%)	1.999996840	-10.560100981 Hartree
4	CR(1)C4 s(100.00%)	1.999996820	-10.563441831 Hartree
5	CR(1)C5 s(100.00%)	1.999996924	-10.567840409 Hartree
6	CR(1)C6 s(100.00%)	1.999996798	-10.560981019 Hartree
7	CR(1)C8 s(100.00%)	1.999996276	-10.686414186 Hartree
8	CR(1)O9 s(100.00%)	1.999998510	-19.631045874 Hartree
9	CR(1)O10 s(100.00%)	1.999998492	-19.687349873 Hartree
10	LP(1)O9 s(57.84%)p0.73(42.11%)d0.00(0.06%)	1.977312537	-0.647992256 Hartree
11	LP(2)O9 s(0.00%)p1.00(99.76%)d0.00(0.24%)	1.854726460	-0.334096503 Hartree
12	LP(1)O10 s(43.79%)p1.28(56.13%)d0.00(0.09%)	1.977429064	-0.630322524 Hartree
13	LP(2)O10 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.836989556	-0.404872524 Hartree
14	BD(1)C1(C2) 1s(35.19%)p1.84(64.75%)d0.00(0.06%)	0.997791410	-0.016263132 Hartree
15	BD(1)C2(C1) 2s(35.36%)p1.83(64.59%)d0.00(0.06%)	0.999061898	-0.017309389 Hartree
16	BD(1)C1(C6) 1s(35.34%)p1.83(64.60%)d0.00(0.06%)	0.993819377	-0.010071133 Hartree
17	BD(1)C6(C1) 6s(35.74%)p1.80(64.21%)d0.00(0.06%)	1.000578146	-0.011782055 Hartree
18	BD(2)C1(C6) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.999103431	-0.115467785 Hartree
19	BD(2)C6(C1) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.948673899	-0.109337232 Hartree
20	BD(1)C1(H15) 1s(29.42%)p2.40(70.52%)d0.00(0.06%)	1.245847904	-0.138825903 Hartree
21	BD(1)H15(C1) 15s(100.00%)	0.749572700	0.132151572 Hartree
22	BD(1)C2(C3) 2s(35.39%)p1.82(64.56%)d0.00(0.06%)	0.998369469	-0.016779530 Hartree
23	BD(1)C3(C2) 3s(35.26%)p1.83(64.68%)d0.00(0.06%)	0.998397473	-0.016575912 Hartree
24	BD(2)C2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.970098495	-0.115012698 Hartree
25	BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.000672096	-0.116239260 Hartree
26	BD(1)C2(H14) 2s(29.20%)p2.42(70.74%)d0.00(0.06%)	1.243918050	-0.140268400 Hartree
27	BD(1)H14(C2) 14s(100.00%)	0.751499762	0.128512408 Hartree
28	BD(1)C3(C4) 3s(35.31%)p1.83(64.63%)d0.00(0.06%)	0.992627621	-0.011463105 Hartree
29	BD(1)C4(C3) 4s(35.69%)p1.80(64.26%)d0.00(0.06%)	1.002155935	-0.014370247 Hartree
30	BD(1)C3(H13) 3s(29.38%)p2.40(70.56%)d0.00(0.06%)	1.245090447	-0.139134426 Hartree
31	BD(1)H13(C3) 13s(100.00%)	0.750203765	0.130945569 Hartree
32	BD(1)C4(C5) 4s(34.68%)p1.88(65.26%)d0.00(0.06%)	0.973595292	-0.003344974 Hartree
33	BD(1)C5(C4) 5s(35.53%)p1.81(64.42%)d0.00(0.04%)	1.024167955	-0.033197841 Hartree
34	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.958679664	-0.111934209 Hartree
35	BD(2)C5(C4) 5s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.058257642	-0.122185301 Hartree
36	BD(1)C4(H12) 4s(29.58%)p2.38(70.36%)d0.00(0.06%)	1.258870735	-0.143085935 Hartree
37	BD(1)H12(C4) 12s(100.00%)	0.735625305	0.141697266 Hartree
38	BD(1)C5(C6) 5s(34.84%)p1.87(65.11%)d0.00(0.04%)	1.023693545	-0.031335835 Hartree
39	BD(1)C6(C5) 6s(34.55%)p1.89(65.39%)d0.00(0.06%)	0.970668502	-0.000460541 Hartree
40	BD(1)C5(C8) 5s(29.58%)p2.38(70.37%)d0.00(0.05%)	1.066567550	-0.102763903 Hartree
41	BD(1)C8(C5) 8s(38.98%)p1.56(60.97%)d0.00(0.05%)	0.976714081	-0.074816958 Hartree
42	BD(1)C6(H7) 6s(29.67%)p2.37(70.27%)d0.00(0.06%)	1.263531960	-0.140657440 Hartree
43	BD(1)H7(C6) 7s(100.00%)	0.731541406	0.148846682 Hartree
44	BD(1)C8(O9) 8s(34.07%)p1.93(65.80%)d0.00(0.13%)	0.692871903	0.102080537 Hartree
45	BD(1)O9(C8) 9s(42.13%)p1.36(57.50%)d0.01(0.36%)	1.322422954	-0.438269619 Hartree
46	BD(2)C8(O9) 8s(0.00%)p1.00(99.68%)d0.00(0.32%)	0.758872990	-0.111385442 Hartree
47	BD(2)O9(C8) 9s(0.00%)p1.00(99.66%)d0.00(0.34%)	1.455345255	-0.281717787 Hartree
48	BD(1)C8(O10) 8s(26.89%)p2.71(72.90%)d0.01(0.21%)	0.684736869	-0.006049438 Hartree
49	BD(1)O10(C8) 10s(34.75%)p1.87(65.08%)d0.00(0.17%)	1.404115798	-0.497259283 Hartree
50	BD(1)O10(H11) 10s(21.41%)p3.66(78.37%)d0.01(0.22%)	1.514498381	-0.485290629 Hartree
51	BD(1)H11(O10) 11s(100.00%)	0.484811584	0.176175235 Hartree
52	RY(1)C1 s(0.10%)p99.99(92.89%)d67.65(7.01%)	0.004680402	1.294860006 Hartree
53	RY(2)C1 s(0.09%)p99.99(99.08%)d9.52(0.83%)	0.002417565	0.748000883 Hartree
54	RY(3)C1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000563100	1.980204661 Hartree
55	RY(4)C1 s(0.00%)p1.00(92.54%)d0.08(7.46%)	0.000425153	0.730038483 Hartree
56	RY(5)C1 s(97.26%)p0.00(0.08%)d0.03(2.67%)	0.000167936	1.118083418 Hartree
57	RY(6)C1 s(1.31%)p0.71(0.92%)d74.73(97.77%)	0.000117439	2.378394919 Hartree
58	RY(7)C1 s(97.86%)p0.00(0.04%)d0.02(2.10%)	0.000034680	4.162892361 Hartree
59	RY(8)C1 s(1.72%)p3.85(6.62%)d53.36(91.66%)	0.000002499	2.184984737 Hartree
60	RY(9)C1 s(0.00%)p1.00(7.44%)d12.44(92.56%)	0.000001212	1.778101716 Hartree
61	RY(10)C1 s(1.73%)p0.28(0.49%)d56.68(97.79%)	0.000001328	2.399313685 Hartree
62	RY(1)C2 s(0.20%)p99.99(92.62%)d35.42(7.18%)	0.004607118	1.295158576 Hartree
63	RY(2)C2 s(0.00%)p1.00(99.17%)d0.01(0.83%)	0.002279936	0.743852592 Hartree
64	RY(3)C2 s(0.00%)p1.00(1.54%)d63.96(98.46%)	0.000648375	1.955409666 Hartree
65	RY(4)C2 s(0.00%)p1.00(91.23%)d0.10(8.77%)	0.000417954	0.746844759 Hartree
66	RY(5)C2 s(96.94%)p0.00(0.08%)d0.03(2.99%)	0.000130295	1.073867625 Hartree
67	RY(6)C2 s(1.30%)p0.68(0.88%)d75.03(97.81%)	0.000117382	2.364767855 Hartree
68	RY(7)C2 s(99.81%)p0.00(0.00%)d0.00(0.18%)	0.000028571	4.234443344 Hartree
69	RY(8)C2 s(0.29%)p20.37(6.01%)d99.99(93.70%)	0.000003556	2.151556119 Hartree
70	RY(9)C2 s(0.00%)p1.00(7.28%)d12.74(92.72%)	0.000000009	1.775560336 Hartree
71	RY(10)C2 s(1.50%)p0.91(1.37%)d64.54(97.13%)	0.000000786	2.382229442 Hartree
72	RY(1)C3 s(0.14%)p99.99(93.04%)d47.88(6.82%)	0.004761804	1.292842681 Hartree
73	RY(2)C3 s(0.13%)p99.99(99.04%)d6.27(0.83%)	0.002451784	0.748776283 Hartree
74	RY(3)C3 s(0.00%)p1.00(1.94%)d50.45(98.06%)	0.000573851	1.953828387 Hartree
75	RY(4)C3 s(0.00%)p1.00(90.96%)d0.10(9.04%)	0.000448471	0.751960968 Hartree
76	RY(5)C3 s(97.61%)p0.00(0.12%)d0.02(2.27%)	0.000193862	1.105433251 Hartree
77	RY(6)C3 s(1.25%)p0.74(0.93%)d77.98(97.81%)	0.000114074	2.372257934 Hartree
78	RY(7)C3 s(98.63%)p0.00(0.02%)d0.01(1.35%)	0.000033339	4.190765901 Hartree
79	RY(8)C3 s(0.96%)p6.76(6.50%)d96.25(92.54%)	0.000002581	2.279937028 Hartree
80	RY(9)C3 s(0.00%)p1.00(7.15%)d12.99(92.85%)	0.000000976	1.779483297 Hartree
81	RY(10)C3 s(1.32%)p0.36(0.47%)d74.33(98.21%)	0.000001495	2.292844209 Hartree
82	RY(1)C4 s(0.02%)p99.99(95.00%)d99.99(4.99%)	0.004806791	1.291112547 Hartree
83	RY(2)C4 s(0.07%)p99.99(97.93%)d27.47(2.00%)	0.002581468	0.813826996 Hartree
84	RY(3)C4 s(0.00%)p1.00(46.33%)d1.16(53.67%)	0.000787706	1.359385801 Hartree
85	RY(4)C4 s(0.00%)p1.00(49.16%)d1.03(50.84%)	0.000479987	1.315334854 Hartree
86	RY(5)C4 s(91.49%)p0.00(0.33%)d0.09(8.18%)	0.000163565	1.240808208 Hartree
87	RY(6)C4 s(5.68%)p0.31(1.74%)d16.29(92.58%)	0.000102829	2.325048220 Hartree
88	RY(7)C4 s(30.41%)p0.13(3.90%)d2.16(65.69%)	0.000036628	2.692092627 Hartree
89	RY(8)C4 s(71.43%)p0.02(1.20%)d0.38(27.38%)	0.000022575	3.727724075 Hartree
90	RY(9)C4 s(0.00%)p1.00(4.56%)d20.94(95.44%)	0.000005976	1.818295114 Hartree
91	RY(10)C4 s(0.95%)p0.04(0.04%)d99.99(99.01%)	0.000003965	2.354951063 Hartree
92	RY(1)C5 s(0.14%)p99.99(94.85%)d37.11(5.02%)	0.005477110	1.358582692 Hartree
93	RY(2)C5 s(1.90%)p50.27(95.56%)d1.34(2.54%)	0.004726477	1.286289596 Hartree
94	RY(3)C5 s(0.00%)p1.00(21.89%)d3.57(78.11%)	0.000727179	1.704284675 Hartree
95	RY(4)C5 s(0.00%)p1.00(76.38%)d0.31(23.62%)	0.000678665	1.034100943 Hartree
96	RY(5)C5 s(84.21%)p0.01(0.60%)d0.18(15.19%)	0.000617046	1.337618413 Hartree
97	RY(6)C5 s(0.00%)p1.00(1.74%)d56.39(98.26%)	0.000154941	1.908052627 Hartree
98	RY(7)C5 s(8.90%)p0.14(1.25%)d10.10(89.85%)	0.000148680	2.421405882 Hartree
99	RY(8)C5 s(94.79%)p0.01(0.61%)d0.05(4.60%)	0.000055915	4.104056159 Hartree
100	RY(9)C5 s(9.54%)p0.74(7.06%)d8.74(83.40%)	0.000031366	2.330705817 Hartree
101	RY(10)C5 s(0.57%)p0.28(0.16%)d99.99(99.27%)	0.000002089	2.366425355 Hartree
102	RY(1)C6 s(0.05%)p99.99(95.52%)d95.12(4.44%)	0.005200809	1.284708756 Hartree
103	RY(2)C6 s(0.05%)p99.99(97.91%)d41.04(2.04%)	0.002825093	0.818738387 Hartree
104	RY(3)C6 s(0.00%)p1.00(34.16%)d1.93(65.84%)	0.000692659	1.526514238 Hartree
105	RY(4)C6 s(0.00%)p1.00(60.47%)d0.65(39.53%)	0.000445288	1.159496754 Hartree
106	RY(5)C6 s(93.19%)p0.00(0.14%)d0.07(6.68%)	0.000205156	1.141177514 Hartree
107	RY(6)C6 s(4.70%)p0.30(1.43%)d19.98(93.87%)	0.000096977	2.358474280 Hartree
108	RY(7)C6 s(41.83%)p0.08(3.37%)d1.31(54.79%)	0.000035662	3.001082731 Hartree
109	RY(8)C6 s(55.60%)p0.03(1.75%)d0.77(42.65%)	0.000022486	3.470740767 Hartree
110	RY(9)C6 s(0.00%)p1.00(5.43%)d17.42(94.57%)	0.000003552	1.811993086 Hartree
111	RY(10)C6 s(4.64%)p0.00(0.00%)d20.56(95.36%)	0.000001458	2.376642351 Hartree
112	RY(1)H7 s(100.00%)	0.001226314	0.646622316 Hartree
113	RY(1)C8 s(5.21%)p18.16(94.56%)d0.05(0.24%)	0.020395470	0.855811668 Hartree
114	RY(2)C8 s(5.85%)p8.47(49.52%)d7.64(44.63%)	0.008516951	1.573318397 Hartree
115	RY(3)C8 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.003793138	2.159077772 Hartree
116	RY(4)C8 s(27.54%)p0.77(21.20%)d1.86(51.26%)	0.002657719	1.977739080 Hartree
117	RY(5)C8 s(0.84%)p8.37(7.03%)d99.99(92.13%)	0.001069810	2.401983373 Hartree
118	RY(6)C8 s(0.00%)p1.00(15.93%)d5.28(84.07%)	0.001018325	1.759043325 Hartree
119	RY(7)C8 s(61.30%)p0.46(27.93%)d0.18(10.77%)	0.000446611	1.846378010 Hartree
120	RY(8)C8 s(94.60%)p0.00(0.09%)d0.06(5.31%)	0.000196918	2.829695765 Hartree
121	RY(9)C8 s(0.00%)p1.00(84.11%)d0.19(15.89%)	0.000038171	0.850601833 Hartree
122	RY(10)C8 s(4.73%)p0.00(0.01%)d20.16(95.26%)	0.000006969	2.314977121 Hartree
123	RY(1)O9 s(3.13%)p30.85(96.46%)d0.13(0.41%)	0.001888534	1.314200901 Hartree
124	RY(2)O9 s(0.00%)p1.00(98.93%)d0.01(1.07%)	0.000560169	1.103651454 Hartree
125	RY(3)O9 s(89.69%)p0.01(0.51%)d0.11(9.80%)	0.000118214	2.552682445 Hartree
126	RY(4)O9 s(18.94%)p2.65(50.19%)d1.63(30.87%)	0.000090652	2.179767997 Hartree
127	RY(5)O9 s(30.47%)p0.81(24.60%)d1.47(44.93%)	0.000053406	1.912042787 Hartree
128	RY(6)O9 s(40.84%)p0.28(11.34%)d1.17(47.82%)	0.000033068	1.984913505 Hartree
129	RY(7)O9 s(0.00%)p1.00(0.43%)d99.99(99.57%)	0.000028928	1.880987815 Hartree
130	RY(8)O9 s(3.53%)p0.86(3.02%)d26.49(93.45%)	0.000000447	2.335791863 Hartree
131	RY(9)O9 s(13.43%)p1.08(14.51%)d5.37(72.06%)	0.000001233	2.945723399 Hartree
132	RY(10)O9 s(0.00%)p1.00(0.99%)d99.99(99.01%)	0.000000126	2.059516418 Hartree
133	RY(1)O10 s(43.76%)p1.17(51.27%)d0.11(4.97%)	0.001038361	1.611711316 Hartree
134	RY(2)O10 s(0.00%)p1.00(94.61%)d0.06(5.39%)	0.000784980	1.041621064 Hartree
135	RY(3)O10 s(40.45%)p1.11(45.09%)d0.36(14.46%)	0.000479857	1.815827901 Hartree
136	RY(4)O10 s(26.29%)p2.23(58.67%)d0.57(15.04%)	0.000044383	1.456803256 Hartree
137	RY(5)O10 s(9.35%)p2.54(23.73%)d7.16(66.92%)	0.000041194	2.005581876 Hartree
138	RY(6)O10 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000027689	1.779235544 Hartree
139	RY(7)O10 s(21.66%)p0.71(15.32%)d2.91(63.02%)	0.000008045	2.509408052 Hartree
140	RY(8)O10 s(11.58%)p0.24(2.74%)d7.40(85.68%)	0.000003870	2.500109620 Hartree
141	RY(9)O10 s(0.00%)p1.00(5.47%)d17.27(94.53%)	0.000000392	1.949975030 Hartree
142	RY(10)O10 s(46.96%)p0.08(3.59%)d1.05(49.45%)	0.000001005	3.271709524 Hartree
143	RY(1)H11 s(100.00%)	0.002725873	0.670709779 Hartree
144	RY(1)H12 s(100.00%)	0.000823706	0.643658599 Hartree
145	RY(1)H13 s(100.00%)	0.000669325	0.614572781 Hartree
146	RY(1)H14 s(100.00%)	0.000671491	0.613877544 Hartree
147	RY(1)H15 s(100.00%)	0.000667781	0.615193742 Hartree

Natural Bond Orbitals

Display Range		- / 147
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	256	1.999996833	-10.559555581 Hartree
2	CR(1)C2	257	1.999996881	-10.564026571 Hartree
3	CR(1)C3	258	1.999996840	-10.560100981 Hartree
4	CR(1)C4	259	1.999996820	-10.563441831 Hartree
5	CR(1)C5	260	1.999996924	-10.567840409 Hartree
6	CR(1)C6	261	1.999996798	-10.560981019 Hartree
7	CR(1)C8	262	1.999996276	-10.686414186 Hartree
8	CR(1)O9	263	1.999998510	-19.631045874 Hartree
9	CR(1)O10	264	1.999998492	-19.687349873 Hartree
10	LP(1)O9	265	1.977312537	-0.647992256 Hartree
11	LP(2)O9	266	1.854726460	-0.334096503 Hartree
12	LP(1)O10	267	1.977429064	-0.630322524 Hartree
13	LP(2)O10	268	1.836989556	-0.404872524 Hartree
14	BD(1)C1-C2	269, 270	1.981734681	-0.669535791 Hartree
15	BD(1)C1-C6	271, 272	1.980507955	-0.669822473 Hartree
16	BD(2)C1-C6	273, 274	1.649217283	-0.292218766 Hartree
17	BD(1)C1-H15	275, 276	1.983405463	-0.561707448 Hartree
18	BD(1)C2-C3	277, 278	1.981761805	-0.670270191 Hartree
19	BD(2)C2-C3	279, 280	1.648588443	-0.293383497 Hartree
20	BD(1)C2-H14	281, 282	1.983649626	-0.564309570 Hartree
21	BD(1)C3-C4	283, 284	1.980316735	-0.670129964 Hartree
22	BD(1)C3-H13	285, 286	1.983376966	-0.562491859 Hartree
23	BD(1)C4-C5	287, 288	1.976292963	-0.672108591 Hartree
24	BD(2)C4-C5	289, 290	1.648405720	-0.294862300 Hartree
25	BD(1)C4-H12	291, 292	1.982018570	-0.560931393 Hartree
26	BD(1)C5-C6	293, 294	1.974108737	-0.668173921 Hartree
27	BD(1)C5-C8	295, 296	1.976266307	-0.670828207 Hartree
28	BD(1)C6-H7	297, 298	1.981557845	-0.556210711 Hartree
29	BD(1)C8-O9	299, 300	1.997165934	-1.029547814 Hartree
30	BD(2)C8-O9	301, 302	1.986666314	-0.454057289 Hartree
31	BD(1)C8-O10	303, 304	1.995881392	-0.932386379 Hartree
32	BD(1)O10-H11	305, 306	1.987119905	-0.789670862 Hartree
33	BD*(1)C1-C2		0.015118627	0.635963270 Hartree
34	BD*(1)C1-C6		0.013889568	0.647969285 Hartree
35	BD*(2)C1-C6		0.298560047	0.067413750 Hartree
36	BD*(1)C1-H15		0.012015141	0.555033117 Hartree
37	BD*(1)C2-C3		0.015005138	0.636914749 Hartree
38	BD*(2)C2-C3		0.322182148	0.062131539 Hartree
39	BD*(1)C2-H14		0.011768186	0.552553578 Hartree
40	BD*(1)C3-C4		0.014466821	0.644296612 Hartree
41	BD*(1)C3-H13		0.011917245	0.554303001 Hartree
42	BD*(1)C4-C5		0.021470284	0.635565776 Hartree
43	BD*(2)C4-C5		0.368531585	0.060742790 Hartree
44	BD*(1)C4-H12		0.012477471	0.559542724 Hartree
45	BD*(1)C5-C6		0.020253309	0.636377545 Hartree
46	BD*(1)C5-C8		0.067015323	0.493247347 Hartree
47	BD*(1)C6-H7		0.013515521	0.564399953 Hartree
48	BD*(1)C8-O9		0.018128923	0.693358732 Hartree
49	BD*(2)C8-O9		0.227551931	0.060954060 Hartree
50	BD*(1)C8-O10		0.092971274	0.429077658 Hartree
51	BD*(1)O10-H11		0.012190060	0.480555468 Hartree
52	RY(1)C1	307	0.004680402	1.294860006 Hartree
53	RY(2)C1	308	0.002417565	0.748000883 Hartree
54	RY(3)C1	309	0.000563100	1.980204661 Hartree
55	RY(4)C1	310	0.000425153	0.730038483 Hartree
56	RY(5)C1	311	0.000167936	1.118083418 Hartree
57	RY(6)C1	312	0.000117439	2.378394919 Hartree
58	RY(7)C1	313	0.000034680	4.162892361 Hartree
59	RY(8)C1	314	0.000002499	2.184984737 Hartree
60	RY(9)C1	315	0.000001212	1.778101716 Hartree
61	RY(10)C1	316	0.000001328	2.399313685 Hartree
62	RY(1)C2	317	0.004607118	1.295158576 Hartree
63	RY(2)C2	318	0.002279936	0.743852592 Hartree
64	RY(3)C2	319	0.000648375	1.955409666 Hartree
65	RY(4)C2	320	0.000417954	0.746844759 Hartree
66	RY(5)C2	321	0.000130295	1.073867625 Hartree
67	RY(6)C2	322	0.000117382	2.364767855 Hartree
68	RY(7)C2	323	0.000028571	4.234443344 Hartree
69	RY(8)C2	324	0.000003556	2.151556119 Hartree
70	RY(9)C2	325	0.000000009	1.775560336 Hartree
71	RY(10)C2	326	0.000000786	2.382229442 Hartree
72	RY(1)C3	327	0.004761804	1.292842681 Hartree
73	RY(2)C3	328	0.002451784	0.748776283 Hartree
74	RY(3)C3	329	0.000573851	1.953828387 Hartree
75	RY(4)C3	330	0.000448471	0.751960968 Hartree
76	RY(5)C3	331	0.000193862	1.105433251 Hartree
77	RY(6)C3	332	0.000114074	2.372257934 Hartree
78	RY(7)C3	333	0.000033339	4.190765901 Hartree
79	RY(8)C3	334	0.000002581	2.279937028 Hartree
80	RY(9)C3	335	0.000000976	1.779483297 Hartree
81	RY(10)C3	336	0.000001495	2.292844209 Hartree
82	RY(1)C4	337	0.004806791	1.291112547 Hartree
83	RY(2)C4	338	0.002581468	0.813826996 Hartree
84	RY(3)C4	339	0.000787706	1.359385801 Hartree
85	RY(4)C4	340	0.000479987	1.315334854 Hartree
86	RY(5)C4	341	0.000163565	1.240808208 Hartree
87	RY(6)C4	342	0.000102829	2.325048220 Hartree
88	RY(7)C4	343	0.000036628	2.692092627 Hartree
89	RY(8)C4	344	0.000022575	3.727724075 Hartree
90	RY(9)C4	345	0.000005976	1.818295114 Hartree
91	RY(10)C4	346	0.000003965	2.354951063 Hartree
92	RY(1)C5	347	0.005477110	1.358582692 Hartree
93	RY(2)C5	348	0.004726477	1.286289596 Hartree
94	RY(3)C5	349	0.000727179	1.704284675 Hartree
95	RY(4)C5	350	0.000678665	1.034100943 Hartree
96	RY(5)C5	351	0.000617046	1.337618413 Hartree
97	RY(6)C5	352	0.000154941	1.908052627 Hartree
98	RY(7)C5	353	0.000148680	2.421405882 Hartree
99	RY(8)C5	354	0.000055915	4.104056159 Hartree
100	RY(9)C5	355	0.000031366	2.330705817 Hartree
101	RY(10)C5	356	0.000002089	2.366425355 Hartree
102	RY(1)C6	357	0.005200809	1.284708756 Hartree
103	RY(2)C6	358	0.002825093	0.818738387 Hartree
104	RY(3)C6	359	0.000692659	1.526514238 Hartree
105	RY(4)C6	360	0.000445288	1.159496754 Hartree
106	RY(5)C6	361	0.000205156	1.141177514 Hartree
107	RY(6)C6	362	0.000096977	2.358474280 Hartree
108	RY(7)C6	363	0.000035662	3.001082731 Hartree
109	RY(8)C6	364	0.000022486	3.470740767 Hartree
110	RY(9)C6	365	0.000003552	1.811993086 Hartree
111	RY(10)C6	366	0.000001458	2.376642351 Hartree
112	RY(1)H7	367	0.001226314	0.646622316 Hartree
113	RY(1)C8	368	0.020395470	0.855811668 Hartree
114	RY(2)C8	369	0.008516951	1.573318397 Hartree
115	RY(3)C8	370	0.003793138	2.159077772 Hartree
116	RY(4)C8	371	0.002657719	1.977739080 Hartree
117	RY(5)C8	372	0.001069810	2.401983373 Hartree
118	RY(6)C8	373	0.001018325	1.759043325 Hartree
119	RY(7)C8	374	0.000446611	1.846378010 Hartree
120	RY(8)C8	375	0.000196918	2.829695765 Hartree
121	RY(9)C8	376	0.000038171	0.850601833 Hartree
122	RY(10)C8	377	0.000006969	2.314977121 Hartree
123	RY(1)O9	378	0.001888534	1.314200901 Hartree
124	RY(2)O9	379	0.000560169	1.103651454 Hartree
125	RY(3)O9	380	0.000118214	2.552682445 Hartree
126	RY(4)O9	381	0.000090652	2.179767997 Hartree
127	RY(5)O9	382	0.000053406	1.912042787 Hartree
128	RY(6)O9	383	0.000033068	1.984913505 Hartree
129	RY(7)O9	384	0.000028928	1.880987815 Hartree
130	RY(8)O9	385	0.000000447	2.335791863 Hartree
131	RY(9)O9	386	0.000001233	2.945723399 Hartree
132	RY(10)O9	387	0.000000126	2.059516418 Hartree
133	RY(1)O10	388	0.001038361	1.611711316 Hartree
134	RY(2)O10	389	0.000784980	1.041621064 Hartree
135	RY(3)O10	390	0.000479857	1.815827901 Hartree
136	RY(4)O10	391	0.000044383	1.456803256 Hartree
137	RY(5)O10	392	0.000041194	2.005581876 Hartree
138	RY(6)O10	393	0.000027689	1.779235544 Hartree
139	RY(7)O10	394	0.000008045	2.509408052 Hartree
140	RY(8)O10	395	0.000003870	2.500109620 Hartree
141	RY(9)O10	396	0.000000392	1.949975030 Hartree
142	RY(10)O10	397	0.000001005	3.271709524 Hartree
143	RY(1)H11	398	0.002725873	0.670709779 Hartree
144	RY(1)H12	399	0.000823706	0.643658599 Hartree
145	RY(1)H13	400	0.000669325	0.614572781 Hartree
146	RY(1)H14	401	0.000671491	0.613877544 Hartree
147	RY(1)H15	402	0.000667781	0.615193742 Hartree

Quote

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

WebMO Job Summary

200506: Benzoic acid, 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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