WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H2O3
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-379.243633931 Hartree
Dipole Moment	3.6674 Debye
Server	default (2765452)
CPU time	13.6 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 109
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.24872 Hartree
2	B2	2	-19.19129 Hartree
3	A1	2	-19.19129 Hartree
4	B2	2	-10.36867 Hartree
5	A1	2	-10.36865 Hartree
6	A1	2	-10.26116 Hartree
7	B2	2	-10.26069 Hartree
8	A1	2	-1.13921 Hartree
9	B2	2	-1.05595 Hartree
10	A1	2	-1.03423 Hartree
11	A1	2	-0.85028 Hartree
12	B2	2	-0.72947 Hartree
13	B2	2	-0.64132 Hartree
14	A1	2	-0.61375 Hartree
15	A1	2	-0.51631 Hartree
16	B1	2	-0.50197 Hartree
17	B2	2	-0.49271 Hartree
18	B2	2	-0.45555 Hartree
19	A1	2	-0.45227 Hartree
20	A1	2	-0.42569 Hartree
21	A2	2	-0.41235 Hartree
22	B1	2	-0.35228 Hartree
23	B1	2	-0.31405 Hartree
24	A1	2	-0.31228 Hartree
25	B2	2	-0.30794 Hartree
26	A2	0	-0.14456 Hartree
27	B1	0	0.00429 Hartree
28	A2	0	0.03366 Hartree
29	A1	0	0.06494 Hartree
30	A1	0	0.09149 Hartree
31	B2	0	0.11588 Hartree
32	B2	0	0.16963 Hartree
33	A1	0	0.22869 Hartree
34	B2	0	0.22952 Hartree
35	A1	0	0.31639 Hartree
36	B2	0	0.37183 Hartree
37	B2	0	0.40121 Hartree
38	B1	0	0.47325 Hartree
39	A1	0	0.48656 Hartree
40	A1	0	0.51986 Hartree
41	B2	0	0.54362 Hartree
42	A2	0	0.55625 Hartree
43	B1	0	0.55998 Hartree
44	A1	0	0.56470 Hartree
45	B2	0	0.56908 Hartree
46	A1	0	0.58705 Hartree
47	A2	0	0.63103 Hartree
48	B2	0	0.72275 Hartree
49	A1	0	0.74558 Hartree
50	B2	0	0.77653 Hartree
51	A1	0	0.81738 Hartree
52	B2	0	0.82940 Hartree
53	B1	0	0.89852 Hartree
54	A1	0	0.90230 Hartree
55	A1	0	0.92089 Hartree
56	B2	0	0.98274 Hartree
57	A2	0	0.99465 Hartree
58	B1	0	1.01500 Hartree
59	B2	0	1.02874 Hartree
60	A1	0	1.07266 Hartree
61	A1	0	1.10237 Hartree
62	B2	0	1.11387 Hartree
63	B1	0	1.29019 Hartree
64	A2	0	1.29478 Hartree
65	B1	0	1.32203 Hartree
66	B2	0	1.34211 Hartree
67	A2	0	1.37183 Hartree
68	A1	0	1.44497 Hartree
69	B2	0	1.44874 Hartree
70	B1	0	1.46744 Hartree
71	A1	0	1.56929 Hartree
72	A1	0	1.67621 Hartree
73	A1	0	1.71341 Hartree
74	B2	0	1.71562 Hartree
75	B2	0	1.74582 Hartree
76	B1	0	1.75777 Hartree
77	A2	0	1.77893 Hartree
78	B2	0	1.79960 Hartree
79	A1	0	1.83634 Hartree
80	A1	0	1.89587 Hartree
81	A1	0	1.91694 Hartree
82	B1	0	1.97012 Hartree
83	B2	0	2.01588 Hartree
84	A2	0	2.02039 Hartree
85	A1	0	2.04242 Hartree
86	A2	0	2.16565 Hartree
87	B1	0	2.18734 Hartree
88	B2	0	2.22399 Hartree
89	A1	0	2.32325 Hartree
90	B2	0	2.40975 Hartree
91	A2	0	2.43933 Hartree
92	A2	0	2.54055 Hartree
93	B2	0	2.55578 Hartree
94	A1	0	2.56602 Hartree
95	B1	0	2.60354 Hartree
96	B2	0	2.69019 Hartree
97	A1	0	2.79293 Hartree
98	B2	0	2.79609 Hartree
99	A1	0	2.84322 Hartree
100	B2	0	2.95231 Hartree
101	A1	0	3.01608 Hartree
102	B2	0	3.17242 Hartree
103	A1	0	3.84866 Hartree
104	B2	0	3.95430 Hartree
105	A1	0	4.02128 Hartree
106	B2	0	4.33545 Hartree
107	A1	0	4.35816 Hartree
108	A1	0	4.40877 Hartree
109	B2	0	4.63949 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.26475
2	C	-0.26475
3	C	0.75224
4	O	-0.53903
5	C	0.75224
6	O	-0.48912
7	O	-0.48912
8	H	0.27114
9	H	0.27114

Natural Atomic Orbitals

Display Range		- / 109
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999025032	-10.126120115 Hartree
2	C1 Val(2S)	1.042516769	-0.286872140 Hartree
3	C1 Ryd(3S)	0.000771306	0.967297549 Hartree
4	C1 Ryd(4S)	0.000042806	4.129445560 Hartree
5	C1 Val(2p)	0.935609410	-0.170207609 Hartree
6	C1 Ryd(3p)	0.000660409	0.559068937 Hartree
7	C1 Val(2p)	1.090835629	-0.118010335 Hartree
8	C1 Ryd(3p)	0.004221627	0.687073665 Hartree
9	C1 Val(2p)	1.183393314	-0.129908645 Hartree
10	C1 Ryd(3p)	0.004528526	1.030572999 Hartree
11	C1 Ryd(3d)	0.000630908	1.807717146 Hartree
12	C1 Ryd(3d)	0.000371638	1.789288577 Hartree
13	C1 Ryd(3d)	0.000798850	2.246000864 Hartree
14	C1 Ryd(3d)	0.000390366	2.252213804 Hartree
15	C1 Ryd(3d)	0.000952312	2.332684374 Hartree
16	C2 Cor(1S)	1.999025032	-10.126120115 Hartree
17	C2 Val(2S)	1.042516769	-0.286872140 Hartree
18	C2 Ryd(3S)	0.000771306	0.967297549 Hartree
19	C2 Ryd(4S)	0.000042806	4.129445560 Hartree
20	C2 Val(2p)	0.935609410	-0.170207609 Hartree
21	C2 Ryd(3p)	0.000660409	0.559068937 Hartree
22	C2 Val(2p)	1.090835629	-0.118010335 Hartree
23	C2 Ryd(3p)	0.004221627	0.687073665 Hartree
24	C2 Val(2p)	1.183393314	-0.129908645 Hartree
25	C2 Ryd(3p)	0.004528526	1.030572999 Hartree
26	C2 Ryd(3d)	0.000630908	1.807717146 Hartree
27	C2 Ryd(3d)	0.000371638	1.789288577 Hartree
28	C2 Ryd(3d)	0.000798850	2.246000864 Hartree
29	C2 Ryd(3d)	0.000390366	2.252213804 Hartree
30	C2 Ryd(3d)	0.000952312	2.332684374 Hartree
31	C3 Cor(1S)	1.999060490	-10.260635921 Hartree
32	C3 Val(2S)	0.813037074	-0.231995796 Hartree
33	C3 Ryd(3S)	0.003238188	1.553315656 Hartree
34	C3 Ryd(4S)	0.000341664	3.029657640 Hartree
35	C3 Val(2p)	0.806569976	-0.176826255 Hartree
36	C3 Ryd(3p)	0.001262563	0.550365134 Hartree
37	C3 Val(2p)	0.718049642	-0.042873545 Hartree
38	C3 Ryd(3p)	0.014177436	0.782053873 Hartree
39	C3 Val(2p)	0.873580269	-0.105062105 Hartree
40	C3 Ryd(3p)	0.009090701	0.632419720 Hartree
41	C3 Ryd(3d)	0.002277231	2.141339064 Hartree
42	C3 Ryd(3d)	0.000978657	1.842872011 Hartree
43	C3 Ryd(3d)	0.003466803	2.471163022 Hartree
44	C3 Ryd(3d)	0.001187413	2.543874726 Hartree
45	C3 Ryd(3d)	0.001441232	2.315105202 Hartree
46	O4 Cor(1S)	1.999717394	-19.049182379 Hartree
47	O4 Val(2S)	1.665033963	-0.950567149 Hartree
48	O4 Ryd(3S)	0.001396216	1.916803488 Hartree
49	O4 Ryd(4S)	0.000032567	3.939200240 Hartree
50	O4 Val(2p)	1.764853908	-0.361616264 Hartree
51	O4 Ryd(3p)	0.000729684	0.984424972 Hartree
52	O4 Val(2p)	1.369925675	-0.353925000 Hartree
53	O4 Ryd(3p)	0.000375731	1.397416474 Hartree
54	O4 Val(2p)	1.728772996	-0.382876644 Hartree
55	O4 Ryd(3p)	0.001327491	1.112086712 Hartree
56	O4 Ryd(3d)	0.000143122	1.905915656 Hartree
57	O4 Ryd(3d)	0.002668465	1.838139227 Hartree
58	O4 Ryd(3d)	0.001694189	2.649127725 Hartree
59	O4 Ryd(3d)	0.000423239	2.351538072 Hartree
60	O4 Ryd(3d)	0.001930673	2.112700230 Hartree
61	C5 Cor(1S)	1.999060490	-10.260635921 Hartree
62	C5 Val(2S)	0.813037074	-0.231995796 Hartree
63	C5 Ryd(3S)	0.003238188	1.553315656 Hartree
64	C5 Ryd(4S)	0.000341664	3.029657640 Hartree
65	C5 Val(2p)	0.806569976	-0.176826255 Hartree
66	C5 Ryd(3p)	0.001262563	0.550365134 Hartree
67	C5 Val(2p)	0.718049642	-0.042873545 Hartree
68	C5 Ryd(3p)	0.014177436	0.782053873 Hartree
69	C5 Val(2p)	0.873580269	-0.105062105 Hartree
70	C5 Ryd(3p)	0.009090701	0.632419720 Hartree
71	C5 Ryd(3d)	0.002277231	2.141339064 Hartree
72	C5 Ryd(3d)	0.000978657	1.842872011 Hartree
73	C5 Ryd(3d)	0.003466803	2.471163022 Hartree
74	C5 Ryd(3d)	0.001187413	2.543874726 Hartree
75	C5 Ryd(3d)	0.001441232	2.315105202 Hartree
76	O6 Cor(1S)	1.999825262	-18.948368930 Hartree
77	O6 Val(2S)	1.739017120	-0.937423369 Hartree
78	O6 Ryd(3S)	0.000815361	1.997762046 Hartree
79	O6 Ryd(4S)	0.000034349	3.544943070 Hartree
80	O6 Val(2p)	1.362876523	-0.275553498 Hartree
81	O6 Ryd(3p)	0.000647211	0.977086281 Hartree
82	O6 Val(2p)	1.519774776	-0.319131791 Hartree
83	O6 Ryd(3p)	0.000316858	1.203042949 Hartree
84	O6 Val(2p)	1.852215073	-0.291852625 Hartree
85	O6 Ryd(3p)	0.001184942	1.105162638 Hartree
86	O6 Ryd(3d)	0.003694836	1.817889641 Hartree
87	O6 Ryd(3d)	0.000223048	1.779191802 Hartree
88	O6 Ryd(3d)	0.003807261	2.045324616 Hartree
89	O6 Ryd(3d)	0.003154849	2.253977993 Hartree
90	O6 Ryd(3d)	0.001535581	1.944383482 Hartree
91	O7 Cor(1S)	1.999825262	-18.948368930 Hartree
92	O7 Val(2S)	1.739017120	-0.937423369 Hartree
93	O7 Ryd(3S)	0.000815361	1.997762046 Hartree
94	O7 Ryd(4S)	0.000034349	3.544943070 Hartree
95	O7 Val(2p)	1.362876523	-0.275553498 Hartree
96	O7 Ryd(3p)	0.000647211	0.977086281 Hartree
97	O7 Val(2p)	1.519774776	-0.319131791 Hartree
98	O7 Ryd(3p)	0.000316858	1.203042949 Hartree
99	O7 Val(2p)	1.852215073	-0.291852625 Hartree
100	O7 Ryd(3p)	0.001184942	1.105162638 Hartree
101	O7 Ryd(3d)	0.003694836	1.817889641 Hartree
102	O7 Ryd(3d)	0.000223048	1.779191802 Hartree
103	O7 Ryd(3d)	0.003807261	2.045324616 Hartree
104	O7 Ryd(3d)	0.003154849	2.253977993 Hartree
105	O7 Ryd(3d)	0.001535581	1.944383482 Hartree
106	H8 Val(1S)	0.728248535	0.055843749 Hartree
107	H8 Ryd(2S)	0.000607517	0.518567565 Hartree
108	H9 Val(1S)	0.728248535	0.055843749 Hartree
109	H9 Ryd(2S)	0.000607517	0.518567565 Hartree

Natural Hybrid Orbitals

Display Range		- / 109
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(31.48%)p2.18(68.48%)d0.00(0.04%)	0.996466168	-0.121978152 Hartree
2	BD(1)C2(C1) 2s(31.48%)p2.18(68.48%)d0.00(0.04%)	0.996466168	-0.121978152 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.936552856	-0.170538242 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.936552856	-0.170538242 Hartree
5	BD(1)C1(C5) 1s(33.16%)p2.01(66.78%)d0.00(0.06%)	1.057777307	-0.174759422 Hartree
6	BD(1)C5(C1) 5s(38.41%)p1.60(61.51%)d0.00(0.08%)	0.978283857	-0.138459189 Hartree
7	BD(1)C1(H9) 1s(35.27%)p1.83(64.69%)d0.00(0.04%)	1.267725254	-0.220463435 Hartree
8	BD(1)H9(C1) 9s(100.00%)	0.728245932	0.056864970 Hartree
9	BD(1)C2(C3) 2s(33.16%)p2.01(66.78%)d0.00(0.06%)	1.057777307	-0.174759422 Hartree
10	BD(1)C3(C2) 3s(38.41%)p1.60(61.51%)d0.00(0.08%)	0.978283857	-0.138459189 Hartree
11	BD(1)C2(H8) 2s(35.27%)p1.83(64.69%)d0.00(0.04%)	1.267725254	-0.220463435 Hartree
12	BD(1)H8(C2) 8s(100.00%)	0.728245932	0.056864970 Hartree
13	BD(1)C3(O4) 3s(26.80%)p2.72(72.94%)d0.01(0.26%)	0.705665941	-0.134430063 Hartree
14	BD(1)O4(C3) 4s(28.16%)p2.55(71.76%)d0.00(0.09%)	1.399729967	-0.525071750 Hartree
15	BD(1)C3(O7) 3s(34.58%)p1.89(65.34%)d0.00(0.09%)	0.725439231	-0.075321936 Hartree
16	BD(1)O7(C3) 7s(34.34%)p1.90(65.35%)d0.01(0.31%)	1.287729702	-0.492495179 Hartree
17	BD(2)C3(O7) 3s(0.00%)p1.00(99.88%)d0.00(0.12%)	0.807224518	-0.176257389 Hartree
18	BD(2)O7(C3) 7s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.366741714	-0.276647090 Hartree
19	BD(1)O4(C5) 4s(28.16%)p2.55(71.76%)d0.00(0.09%)	1.399729967	-0.525071750 Hartree
20	BD(1)C5(O4) 5s(26.80%)p2.72(72.94%)d0.01(0.26%)	0.705665941	-0.134430063 Hartree
21	BD(1)C5(O6) 5s(34.58%)p1.89(65.34%)d0.00(0.09%)	0.725439231	-0.075321936 Hartree
22	BD(1)O6(C5) 6s(34.34%)p1.90(65.35%)d0.01(0.31%)	1.287729702	-0.492495179 Hartree
23	BD(2)C5(O6) 5s(0.00%)p1.00(99.88%)d0.00(0.12%)	0.807224518	-0.176257389 Hartree
24	BD(2)O6(C5) 6s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.366741714	-0.276647090 Hartree
25	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999027809	-10.126684027 Hartree
26	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999027809	-10.126684027 Hartree
27	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999070963	-10.260846099 Hartree
28	CR(1)O4 s(100.00%)	1.999717399	-19.050236442 Hartree
29	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999070963	-10.260846099 Hartree
30	CR(1)O6 s(100.00%)p0.00(0.00%)	1.999823594	-18.949670065 Hartree
31	CR(1)O7 s(100.00%)p0.00(0.00%)	1.999823594	-18.949670065 Hartree
32	LP(1)O4 s(43.65%)p1.29(56.29%)d0.00(0.06%)	1.968561581	-0.634239333 Hartree
33	LP(2)O4 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.767418006	-0.362744436 Hartree
34	LP(1)O6 s(62.96%)p0.59(37.01%)d0.00(0.03%)	1.980869759	-0.745025936 Hartree
35	LP(2)O6 s(2.68%)p36.20(97.12%)d0.07(0.20%)	1.851129322	-0.309613332 Hartree
36	LP(1)O7 s(62.96%)p0.59(37.01%)d0.00(0.03%)	1.980869759	-0.745025936 Hartree
37	LP(2)O7 s(2.68%)p36.20(97.12%)d0.07(0.20%)	1.851129322	-0.309613332 Hartree
38	RY*(1)C1 s(3.81%)p23.72(90.49%)d1.49(5.70%)	0.003311155	1.145781364 Hartree
39	RY*(2)C1 s(1.55%)p61.95(96.00%)d1.58(2.45%)	0.002281918	0.770148345 Hartree
40	RY*(3)C1 s(74.74%)p0.02(1.56%)d0.32(23.70%)	0.000675225	1.244854450 Hartree
41	RY*(4)C1 s(0.00%)p1.00(62.23%)d0.61(37.77%)	0.000591342	1.039379570 Hartree
42	RY*(5)C1 s(17.98%)p0.41(7.32%)d4.15(74.70%)	0.000148039	1.891823491 Hartree
43	RY*(6)C1 s(0.00%)p1.00(26.71%)d2.74(73.29%)	0.000101497	1.450042991 Hartree
44	RY*(7)C1 s(0.00%)p1.00(11.14%)d7.97(88.86%)	0.000026669	1.666982731 Hartree
45	RY*(8)C1 s(98.96%)p0.00(0.23%)d0.01(0.80%)	0.000021371	4.078862332 Hartree
46	RY*(9)C1 s(3.00%)p0.04(0.12%)d32.25(96.88%)	0.000020990	2.262086827 Hartree
47	RY*(10)C1 s(0.03%)p99.99(4.34%)d99.99(95.63%)	0.000021301	2.234705809 Hartree
48	RY*(1)C2 s(3.81%)p23.72(90.49%)d1.49(5.70%)	0.003311155	1.145781364 Hartree
49	RY*(2)C2 s(1.55%)p61.95(96.00%)d1.58(2.45%)	0.002281918	0.770148345 Hartree
50	RY*(3)C2 s(74.74%)p0.02(1.56%)d0.32(23.70%)	0.000675225	1.244854450 Hartree
51	RY*(4)C2 s(0.00%)p1.00(62.23%)d0.61(37.77%)	0.000591342	1.039379570 Hartree
52	RY*(5)C2 s(17.98%)p0.41(7.32%)d4.15(74.70%)	0.000148039	1.891823491 Hartree
53	RY*(6)C2 s(0.00%)p1.00(26.71%)d2.74(73.29%)	0.000101497	1.450042991 Hartree
54	RY*(7)C2 s(0.00%)p1.00(11.14%)d7.97(88.86%)	0.000026669	1.666982731 Hartree
55	RY*(8)C2 s(98.96%)p0.00(0.23%)d0.01(0.80%)	0.000021371	4.078862332 Hartree
56	RY*(9)C2 s(3.00%)p0.04(0.12%)d32.25(96.88%)	0.000020990	2.262086827 Hartree
57	RY*(10)C2 s(0.03%)p99.99(4.34%)d99.99(95.63%)	0.000021301	2.234705809 Hartree
58	RY*(1)C3 s(8.55%)p10.61(90.77%)d0.08(0.68%)	0.012916989	0.762640343 Hartree
59	RY*(2)C3 s(2.25%)p33.31(74.90%)d10.16(22.85%)	0.010703441	1.102718124 Hartree
60	RY*(3)C3 s(0.00%)p1.00(0.61%)d99.99(99.39%)	0.002677436	2.116551263 Hartree
61	RY*(4)C3 s(24.60%)p0.26(6.42%)d2.80(68.98%)	0.002443245	2.146724998 Hartree
62	RY*(5)C3 s(30.23%)p0.70(21.30%)d1.60(48.47%)	0.001627754	1.699349299 Hartree
63	RY*(6)C3 s(0.00%)p1.00(12.44%)d7.04(87.56%)	0.001082418	1.679582154 Hartree
64	RY*(7)C3 s(39.28%)p0.13(5.05%)d1.42(55.67%)	0.000297973	2.093834274 Hartree
65	RY*(8)C3 s(81.29%)p0.02(1.62%)d0.21(17.09%)	0.000215922	3.210490399 Hartree
66	RY*(9)C3 s(0.00%)p1.00(87.08%)d0.15(12.92%)	0.000104056	0.737873927 Hartree
67	RY*(10)C3 s(14.02%)p0.01(0.16%)d6.12(85.82%)	0.000005596	2.280322322 Hartree
68	RY*(1)O4 s(89.41%)p0.12(10.40%)d0.00(0.19%)	0.001474919	1.978830325 Hartree
69	RY*(2)O4 s(8.12%)p8.81(71.51%)d2.51(20.37%)	0.000913121	1.193198247 Hartree
70	RY*(3)O4 s(0.00%)p1.00(98.58%)d0.01(1.42%)	0.000734216	0.982821514 Hartree
71	RY*(4)O4 s(0.00%)p1.00(78.18%)d0.28(21.82%)	0.000343344	1.800778368 Hartree
72	RY*(5)O4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000143122	1.905915656 Hartree
73	RY*(6)O4 s(0.00%)p1.00(1.56%)d63.06(98.44%)	0.000099834	1.840870856 Hartree
74	RY*(7)O4 s(27.86%)p0.43(11.89%)d2.16(60.26%)	0.000086272	2.710420293 Hartree
75	RY*(8)O4 s(6.07%)p0.96(5.83%)d14.52(88.10%)	0.000029715	2.460459728 Hartree
76	RY*(9)O4 s(0.00%)p1.00(21.94%)d3.56(78.06%)	0.000038339	2.242364388 Hartree
77	RY*(10)O4 s(68.59%)p0.01(0.45%)d0.45(30.96%)	0.000005510	3.090889695 Hartree
78	RY*(1)C5 s(8.55%)p10.61(90.77%)d0.08(0.68%)	0.012916989	0.762640343 Hartree
79	RY*(2)C5 s(2.25%)p33.31(74.90%)d10.16(22.85%)	0.010703441	1.102718124 Hartree
80	RY*(3)C5 s(0.00%)p1.00(0.61%)d99.99(99.39%)	0.002677436	2.116551263 Hartree
81	RY*(4)C5 s(24.60%)p0.26(6.42%)d2.80(68.98%)	0.002443245	2.146724998 Hartree
82	RY*(5)C5 s(30.23%)p0.70(21.30%)d1.60(48.47%)	0.001627754	1.699349299 Hartree
83	RY*(6)C5 s(0.00%)p1.00(12.44%)d7.04(87.56%)	0.001082418	1.679582154 Hartree
84	RY*(7)C5 s(39.28%)p0.13(5.05%)d1.42(55.67%)	0.000297973	2.093834274 Hartree
85	RY*(8)C5 s(81.29%)p0.02(1.62%)d0.21(17.09%)	0.000215922	3.210490399 Hartree
86	RY*(9)C5 s(0.00%)p1.00(87.08%)d0.15(12.92%)	0.000104056	0.737873927 Hartree
87	RY*(10)C5 s(14.02%)p0.01(0.16%)d6.12(85.82%)	0.000005596	2.280322322 Hartree
88	RY*(1)O6 s(3.08%)p30.15(92.71%)d1.37(4.22%)	0.001269468	1.173945129 Hartree
89	RY*(2)O6 s(0.00%)p1.00(98.82%)d0.01(1.18%)	0.000661989	1.001419613 Hartree
90	RY*(3)O6 s(73.83%)p0.33(24.54%)d0.02(1.62%)	0.000642902	2.368704765 Hartree
91	RY*(4)O6 s(10.66%)p1.12(11.92%)d7.26(77.42%)	0.000109243	2.285803173 Hartree
92	RY*(5)O6 s(30.39%)p2.20(66.87%)d0.09(2.74%)	0.000056213	1.106241118 Hartree
93	RY*(6)O6 s(0.15%)p2.16(0.33%)d99.99(99.52%)	0.000040865	2.040202781 Hartree
94	RY*(7)O6 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000034897	1.782656976 Hartree
95	RY*(8)O6 s(0.00%)p1.00(1.19%)d83.06(98.81%)	0.000003018	1.791184726 Hartree
96	RY*(9)O6 s(81.09%)p0.04(3.55%)d0.19(15.35%)	0.000005980	3.315495217 Hartree
97	RY*(10)O6 s(0.82%)p0.73(0.60%)d99.99(98.59%)	0.000004385	1.804232407 Hartree
98	RY*(1)O7 s(3.08%)p30.15(92.71%)d1.37(4.22%)	0.001269468	1.173945129 Hartree
99	RY*(2)O7 s(0.00%)p1.00(98.82%)d0.01(1.18%)	0.000661989	1.001419613 Hartree
100	RY*(3)O7 s(73.83%)p0.33(24.54%)d0.02(1.62%)	0.000642902	2.368704765 Hartree
101	RY*(4)O7 s(10.66%)p1.12(11.92%)d7.26(77.42%)	0.000109243	2.285803173 Hartree
102	RY*(5)O7 s(30.39%)p2.20(66.87%)d0.09(2.74%)	0.000056213	1.106241118 Hartree
103	RY*(6)O7 s(0.15%)p2.16(0.33%)d99.99(99.52%)	0.000040865	2.040202781 Hartree
104	RY*(7)O7 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000034897	1.782656976 Hartree
105	RY*(8)O7 s(0.00%)p1.00(1.19%)d83.06(98.81%)	0.000003018	1.791184726 Hartree
106	RY*(9)O7 s(81.09%)p0.04(3.55%)d0.19(15.35%)	0.000005980	3.315495216 Hartree
107	RY*(10)O7 s(0.82%)p0.73(0.60%)d99.99(98.59%)	0.000004385	1.804232407 Hartree
108	RY*(1)H8 s(100.00%)	0.000610120	0.517546343 Hartree
109	RY*(1)H9 s(100.00%)	0.000610120	0.517546343 Hartree

Natural Bond Orbitals

Display Range		- / 109
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	107, 108	1.979963424	-0.714038899 Hartree
2	BD(2)C1-C2	109, 110	1.790777498	-0.308472668 Hartree
3	BD(1)C1-C5	111, 112	1.988884097	-0.755883082 Hartree
4	BD(1)C1-H9	113, 114	1.985215325	-0.591394957 Hartree
5	BD(1)C2-C3	115, 116	1.988884097	-0.755883082 Hartree
6	BD(1)C2-H8	117, 118	1.985215325	-0.591394957 Hartree
7	BD(1)C3-O4	119, 120	1.985852320	-0.888057930 Hartree
8	BD(1)C3-O7	121, 122	1.995726215	-1.017218422 Hartree
9	BD(2)C3-O7	123, 124	1.943133627	-0.397337545 Hartree
10	BD(1)O4-C5	125, 126	1.985852320	-0.888057930 Hartree
11	BD(1)C5-O6	127, 128	1.995726215	-1.017218422 Hartree
12	BD(2)C5-O6	129, 130	1.943133627	-0.397337545 Hartree
13	CR(1)C1	131	1.999027809	-10.126684027 Hartree
14	CR(1)C2	132	1.999027809	-10.126684027 Hartree
15	CR(1)C3	133	1.999070963	-10.260846099 Hartree
16	CR(1)O4	134	1.999717399	-19.050236442 Hartree
17	CR(1)C5	135	1.999070963	-10.260846099 Hartree
18	CR(1)O6	136	1.999823593	-18.949670055 Hartree
19	CR(1)O7	137	1.999823594	-18.949670065 Hartree
20	LP(1)O4	138	1.968561581	-0.634239333 Hartree
21	LP(2)O4	139	1.767418006	-0.362744436 Hartree
22	LP(1)O6	140	1.980869758	-0.745025936 Hartree
23	LP(2)O6	141	1.851129322	-0.309613332 Hartree
24	LP(1)O7	142	1.980869759	-0.745025936 Hartree
25	LP(2)O7	143	1.851129322	-0.309613332 Hartree
26	RY*(1)C1	144	0.003311155	1.145781364 Hartree
27	RY*(2)C1	145	0.002281918	0.770148345 Hartree
28	RY*(3)C1	146	0.000675225	1.244854450 Hartree
29	RY*(4)C1	147	0.000591342	1.039379570 Hartree
30	RY*(5)C1	148	0.000148039	1.891823491 Hartree
31	RY*(6)C1	149	0.000101497	1.450042991 Hartree
32	RY*(7)C1	150	0.000026669	1.666982731 Hartree
33	RY*(8)C1	151	0.000021371	4.078862332 Hartree
34	RY*(9)C1	152	0.000020990	2.262086827 Hartree
35	RY*(10)C1	153	0.000021301	2.234705809 Hartree
36	RY*(1)C2	154	0.003311155	1.145781364 Hartree
37	RY*(2)C2	155	0.002281918	0.770148345 Hartree
38	RY*(3)C2	156	0.000675225	1.244854450 Hartree
39	RY*(4)C2	157	0.000591342	1.039379570 Hartree
40	RY*(5)C2	158	0.000148039	1.891823491 Hartree
41	RY*(6)C2	159	0.000101497	1.450042991 Hartree
42	RY*(7)C2	160	0.000026669	1.666982731 Hartree
43	RY*(8)C2	161	0.000021371	4.078862332 Hartree
44	RY*(9)C2	162	0.000020990	2.262086827 Hartree
45	RY*(10)C2	163	0.000021301	2.234705809 Hartree
46	RY*(1)C3	164	0.012916989	0.762640343 Hartree
47	RY*(2)C3	165	0.010703441	1.102718124 Hartree
48	RY*(3)C3	166	0.002677436	2.116551263 Hartree
49	RY*(4)C3	167	0.002443245	2.146724998 Hartree
50	RY*(5)C3	168	0.001627754	1.699349299 Hartree
51	RY*(6)C3	169	0.001082418	1.679582154 Hartree
52	RY*(7)C3	170	0.000297973	2.093834274 Hartree
53	RY*(8)C3	171	0.000215922	3.210490399 Hartree
54	RY*(9)C3	172	0.000104056	0.737873927 Hartree
55	RY*(10)C3	173	0.000005596	2.280322322 Hartree
56	RY*(1)O4	174	0.001474919	1.978830325 Hartree
57	RY*(2)O4	175	0.000913121	1.193198247 Hartree
58	RY*(3)O4	176	0.000734216	0.982821514 Hartree
59	RY*(4)O4	177	0.000343344	1.800778368 Hartree
60	RY*(5)O4	178	0.000143122	1.905915656 Hartree
61	RY*(6)O4	179	0.000099834	1.840870856 Hartree
62	RY*(7)O4	180	0.000086272	2.710420293 Hartree
63	RY*(8)O4	181	0.000029715	2.460459728 Hartree
64	RY*(9)O4	182	0.000038339	2.242364388 Hartree
65	RY*(10)O4	183	0.000005510	3.090889695 Hartree
66	RY*(1)C5	184	0.012916989	0.762640343 Hartree
67	RY*(2)C5	185	0.010703441	1.102718124 Hartree
68	RY*(3)C5	186	0.002677436	2.116551263 Hartree
69	RY*(4)C5	187	0.002443245	2.146724998 Hartree
70	RY*(5)C5	188	0.001627754	1.699349299 Hartree
71	RY*(6)C5	189	0.001082418	1.679582154 Hartree
72	RY*(7)C5	190	0.000297973	2.093834274 Hartree
73	RY*(8)C5	191	0.000215922	3.210490399 Hartree
74	RY*(9)C5	192	0.000104056	0.737873927 Hartree
75	RY*(10)C5	193	0.000005596	2.280322322 Hartree
76	RY*(1)O6	194	0.001269468	1.173945129 Hartree
77	RY*(2)O6	195	0.000661989	1.001419613 Hartree
78	RY*(3)O6	196	0.000642902	2.368704765 Hartree
79	RY*(4)O6	197	0.000109243	2.285803173 Hartree
80	RY*(5)O6	198	0.000056213	1.106241118 Hartree
81	RY*(6)O6	199	0.000040865	2.040202781 Hartree
82	RY*(7)O6	200	0.000034897	1.782656976 Hartree
83	RY*(8)O6	201	0.000003018	1.791184726 Hartree
84	RY*(9)O6	202	0.000005980	3.315495217 Hartree
85	RY*(10)O6	203	0.000004385	1.804232407 Hartree
86	RY*(1)O7	204	0.001269468	1.173945129 Hartree
87	RY*(2)O7	205	0.000661989	1.001419613 Hartree
88	RY*(3)O7	206	0.000642902	2.368704765 Hartree
89	RY*(4)O7	207	0.000109243	2.285803173 Hartree
90	RY*(5)O7	208	0.000056213	1.106241118 Hartree
91	RY*(6)O7	209	0.000040865	2.040202781 Hartree
92	RY*(7)O7	210	0.000034897	1.782656976 Hartree
93	RY*(8)O7	211	0.000003018	1.791184726 Hartree
94	RY*(9)O7	212	0.000005980	3.315495216 Hartree
95	RY*(10)O7	213	0.000004385	1.804232407 Hartree
96	RY*(1)H8	214	0.000610120	0.517546343 Hartree
97	RY*(1)H9	215	0.000610120	0.517546343 Hartree
98	BD*(1)C1-C2		0.012968909	0.470082595 Hartree
99	BD*(2)C1-C2		0.082328214	-0.032603815 Hartree
100	BD*(1)C1-C5		0.047177067	0.442664470 Hartree
101	BD*(1)C1-H9		0.010755861	0.427796492 Hartree
102	BD*(1)C2-C3		0.047177067	0.442664470 Hartree
103	BD*(1)C2-H8		0.010755861	0.427796492 Hartree
104	BD*(1)C3-O4		0.119543588	0.228556117 Hartree
105	BD*(1)C3-O7		0.017442718	0.449401307 Hartree
106	BD*(2)C3-O7		0.230832605	-0.055566934 Hartree
107	BD*(1)O4-C5		0.119543588	0.228556117 Hartree
108	BD*(1)C5-O6		0.017442718	0.449401307 Hartree
109	BD*(2)C5-O6		0.230832605	-0.055566934 Hartree

Quote