WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H8O3
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-382.912618552 Hartree
Dipole Moment	2.8973 Debye
Server	batch (294459)
CPU time	59.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.028008
2	C	-0.256614
3	C	-0.362533
4	C	0.578660
5	O	-0.571466
6	H	0.408394
7	O	-0.457182
8	H	0.175108
9	H	0.175108
10	H	0.166122
11	H	0.166122
12	O	-0.617100
13	H	0.392227
14	H	0.115581
15	H	0.115581

Molecular Orbitals

Display Range		- / 121
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.19582 Hartree
2	-	2	-19.14316 Hartree
3	-	2	-19.14031 Hartree
4	-	2	-10.32184 Hartree
5	-	2	-10.23406 Hartree
6	-	2	-10.20606 Hartree
7	-	2	-10.18479 Hartree
8	-	2	-1.10454 Hartree
9	-	2	-1.01561 Hartree
10	-	2	-1.01462 Hartree
11	-	2	-0.80086 Hartree
12	-	2	-0.71427 Hartree
13	-	2	-0.62224 Hartree
14	-	2	-0.57898 Hartree
15	-	2	-0.51157 Hartree
16	-	2	-0.49182 Hartree
17	-	2	-0.49142 Hartree
18	-	2	-0.47622 Hartree
19	-	2	-0.45188 Hartree
20	-	2	-0.40737 Hartree
21	-	2	-0.39898 Hartree
22	-	2	-0.37834 Hartree
23	-	2	-0.37327 Hartree
24	-	2	-0.34500 Hartree
25	-	2	-0.32857 Hartree
26	-	2	-0.31882 Hartree
27	-	2	-0.27629 Hartree
28	-	2	-0.26765 Hartree
29	-	0	0.01024 Hartree
30	-	0	0.06970 Hartree
31	-	0	0.07801 Hartree
32	-	0	0.09367 Hartree
33	-	0	0.13377 Hartree
34	-	0	0.14876 Hartree
35	-	0	0.16017 Hartree
36	-	0	0.18672 Hartree
37	-	0	0.18852 Hartree
38	-	0	0.20750 Hartree
39	-	0	0.22388 Hartree
40	-	0	0.23319 Hartree
41	-	0	0.27120 Hartree
42	-	0	0.33456 Hartree
43	-	0	0.37253 Hartree
44	-	0	0.50934 Hartree
45	-	0	0.52789 Hartree
46	-	0	0.55344 Hartree
47	-	0	0.56688 Hartree
48	-	0	0.57289 Hartree
49	-	0	0.60754 Hartree
50	-	0	0.65938 Hartree
51	-	0	0.67283 Hartree
52	-	0	0.67911 Hartree
53	-	0	0.69487 Hartree
54	-	0	0.71853 Hartree
55	-	0	0.78634 Hartree
56	-	0	0.79643 Hartree
57	-	0	0.79756 Hartree
58	-	0	0.84111 Hartree
59	-	0	0.84548 Hartree
60	-	0	0.86620 Hartree
61	-	0	0.87904 Hartree
62	-	0	0.90810 Hartree
63	-	0	0.91796 Hartree
64	-	0	0.93129 Hartree
65	-	0	0.94301 Hartree
66	-	0	0.95768 Hartree
67	-	0	0.97061 Hartree
68	-	0	0.99038 Hartree
69	-	0	1.02819 Hartree
70	-	0	1.02987 Hartree
71	-	0	1.11256 Hartree
72	-	0	1.12220 Hartree
73	-	0	1.23004 Hartree
74	-	0	1.24978 Hartree
75	-	0	1.35042 Hartree
76	-	0	1.37482 Hartree
77	-	0	1.40070 Hartree
78	-	0	1.46474 Hartree
79	-	0	1.53623 Hartree
80	-	0	1.53955 Hartree
81	-	0	1.60255 Hartree
82	-	0	1.65739 Hartree
83	-	0	1.68749 Hartree
84	-	0	1.72407 Hartree
85	-	0	1.74567 Hartree
86	-	0	1.76177 Hartree
87	-	0	1.79693 Hartree
88	-	0	1.81534 Hartree
89	-	0	1.90083 Hartree
90	-	0	1.90537 Hartree
91	-	0	1.91474 Hartree
92	-	0	1.93283 Hartree
93	-	0	1.95092 Hartree
94	-	0	1.97585 Hartree
95	-	0	2.01459 Hartree
96	-	0	2.05146 Hartree
97	-	0	2.09480 Hartree
98	-	0	2.16103 Hartree
99	-	0	2.27848 Hartree
100	-	0	2.30163 Hartree
101	-	0	2.32080 Hartree
102	-	0	2.40425 Hartree
103	-	0	2.42999 Hartree
104	-	0	2.45283 Hartree
105	-	0	2.45328 Hartree
106	-	0	2.48883 Hartree
107	-	0	2.60572 Hartree
108	-	0	2.64843 Hartree
109	-	0	2.68571 Hartree
110	-	0	2.72608 Hartree
111	-	0	2.83412 Hartree
112	-	0	2.90724 Hartree
113	-	0	2.98361 Hartree
114	-	0	3.10887 Hartree
115	-	0	3.76176 Hartree
116	-	0	3.82679 Hartree
117	-	0	4.07521 Hartree
118	-	0	4.14823 Hartree
119	-	0	4.28898 Hartree
120	-	0	4.39993 Hartree
121	-	0	4.56176 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.09088
2	C	-0.48572
3	C	-0.57121
4	C	0.83666
5	O	-0.71665
6	H	0.49714
7	O	-0.59803
8	H	0.26099
9	H	0.26099
10	H	0.25213
11	H	0.25213
12	O	-0.75213
13	H	0.47301
14	H	0.19079
15	H	0.19079

Natural Atomic Orbitals

Display Range		- / 121
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994577	-10.234025624 Hartree
2	C1 Val(2s)	1.024599316	-0.180727439 Hartree
3	C1 Ryd(3s)	0.002739809	1.245527182 Hartree
4	C1 Ryd(4s)	0.000067537	4.283082421 Hartree
5	C1 Val(2p)	1.035563564	-0.060789698 Hartree
6	C1 Ryd(3p)	0.000617500	0.575283974 Hartree
7	C1 Val(2p)	0.806774798	-0.043700760 Hartree
8	C1 Ryd(3p)	0.003599995	0.670624915 Hartree
9	C1 Val(2p)	1.208413504	-0.085069504 Hartree
10	C1 Ryd(3p)	0.001583487	0.760903990 Hartree
11	C1 Ryd(3d)	0.001086614	2.040208102 Hartree
12	C1 Ryd(3d)	0.000806434	1.951936016 Hartree
13	C1 Ryd(3d)	0.002464779	2.094124765 Hartree
14	C1 Ryd(3d)	0.001603540	2.281020299 Hartree
15	C1 Ryd(3d)	0.000962667	2.127077089 Hartree
16	C2 Cor(1s)	1.999994289	-10.184752849 Hartree
17	C2 Val(2s)	1.049975778	-0.165301783 Hartree
18	C2 Ryd(3s)	0.001029747	1.380711562 Hartree
19	C2 Ryd(4s)	0.000042617	4.325925500 Hartree
20	C2 Val(2p)	1.063911586	-0.054832150 Hartree
21	C2 Ryd(3p)	0.003635905	0.728957857 Hartree
22	C2 Val(2p)	1.093373574	-0.054184374 Hartree
23	C2 Ryd(3p)	0.002620526	0.658120840 Hartree
24	C2 Val(2p)	1.263554026	-0.083874547 Hartree
25	C2 Ryd(3p)	0.003626280	0.815301883 Hartree
26	C2 Ryd(3d)	0.000414620	2.032234437 Hartree
27	C2 Ryd(3d)	0.000648870	1.966671002 Hartree
28	C2 Ryd(3d)	0.001171860	2.102123539 Hartree
29	C2 Ryd(3d)	0.000848152	2.242259057 Hartree
30	C2 Ryd(3d)	0.000873883	2.118622962 Hartree
31	C3 Cor(1s)	1.999994041	-10.206019063 Hartree
32	C3 Val(2s)	1.068998782	-0.190770798 Hartree
33	C3 Ryd(3s)	0.000590109	1.454325749 Hartree
34	C3 Ryd(4s)	0.000046968	4.319718427 Hartree
35	C3 Val(2p)	1.095057621	-0.089548788 Hartree
36	C3 Ryd(3p)	0.002052425	0.711000145 Hartree
37	C3 Val(2p)	1.140632648	-0.078426794 Hartree
38	C3 Ryd(3p)	0.002328097	0.665388709 Hartree
39	C3 Val(2p)	1.255643536	-0.108324532 Hartree
40	C3 Ryd(3p)	0.001611439	0.810842664 Hartree
41	C3 Ryd(3d)	0.000497736	2.085427043 Hartree
42	C3 Ryd(3d)	0.000329986	1.913837403 Hartree
43	C3 Ryd(3d)	0.001511482	2.092930329 Hartree
44	C3 Ryd(3d)	0.001127944	2.245105543 Hartree
45	C3 Ryd(3d)	0.000789577	2.122058149 Hartree
46	C4 Cor(1s)	1.999996070	-10.321803592 Hartree
47	C4 Val(2s)	0.789011312	-0.113859103 Hartree
48	C4 Ryd(3s)	0.004173923	1.409525075 Hartree
49	C4 Ryd(4s)	0.000373485	3.328116608 Hartree
50	C4 Val(2p)	0.892463093	-0.004707890 Hartree
51	C4 Ryd(3p)	0.009865995	0.723483788 Hartree
52	C4 Val(2p)	0.680626980	0.048397383 Hartree
53	C4 Ryd(3p)	0.018048367	0.763844029 Hartree
54	C4 Val(2p)	0.755879544	-0.128303479 Hartree
55	C4 Ryd(3p)	0.001927281	0.577438654 Hartree
56	C4 Ryd(3d)	0.002566057	2.432955147 Hartree
57	C4 Ryd(3d)	0.001066031	1.982794792 Hartree
58	C4 Ryd(3d)	0.002761147	2.097063221 Hartree
59	C4 Ryd(3d)	0.004156609	2.579912868 Hartree
60	C4 Ryd(3d)	0.000427230	2.296447367 Hartree
61	O5 Cor(1s)	1.999997840	-19.195764322 Hartree
62	O5 Val(2s)	1.694340732	-0.765647137 Hartree
63	O5 Ryd(3s)	0.001025780	1.808340509 Hartree
64	O5 Ryd(4s)	0.000066072	3.705159096 Hartree
65	O5 Val(2p)	1.540467752	-0.320610694 Hartree
66	O5 Ryd(3p)	0.000953760	1.259305020 Hartree
67	O5 Val(2p)	1.646501079	-0.334388206 Hartree
68	O5 Ryd(3p)	0.001266771	1.061439196 Hartree
69	O5 Val(2p)	1.821639157	-0.329686431 Hartree
70	O5 Ryd(3p)	0.000706031	0.954104825 Hartree
71	O5 Ryd(3d)	0.002201032	2.132973020 Hartree
72	O5 Ryd(3d)	0.000301994	1.725148808 Hartree
73	O5 Ryd(3d)	0.002293805	1.904664096 Hartree
74	O5 Ryd(3d)	0.003023649	2.389337639 Hartree
75	O5 Ryd(3d)	0.001867486	2.121183251 Hartree
76	H6 Val(1s)	0.499276066	0.115911797 Hartree
77	H6 Ryd(2s)	0.003581172	0.646105189 Hartree
78	O7 Cor(1s)	1.999997850	-19.140191372 Hartree
79	O7 Val(2s)	1.705671770	-0.669761155 Hartree
80	O7 Ryd(3s)	0.000477134	1.903951001 Hartree
81	O7 Ryd(4s)	0.000057121	3.546220448 Hartree
82	O7 Val(2p)	1.750327811	-0.267462782 Hartree
83	O7 Ryd(3p)	0.001132411	1.225128504 Hartree
84	O7 Val(2p)	1.682341345	-0.274501771 Hartree
85	O7 Ryd(3p)	0.001025466	1.259294598 Hartree
86	O7 Val(2p)	1.442098293	-0.245668961 Hartree
87	O7 Ryd(3p)	0.000422961	1.037260320 Hartree
88	O7 Ryd(3d)	0.004540717	2.393804092 Hartree
89	O7 Ryd(3d)	0.001574650	1.880759523 Hartree
90	O7 Ryd(3d)	0.002787393	1.939793495 Hartree
91	O7 Ryd(3d)	0.004187409	2.137838005 Hartree
92	O7 Ryd(3d)	0.001387124	2.042086738 Hartree
93	H8 Val(1s)	0.737511202	0.086079340 Hartree
94	H8 Ryd(2s)	0.001496512	0.654079602 Hartree
95	H9 Val(1s)	0.737511202	0.086079340 Hartree
96	H9 Ryd(2s)	0.001496512	0.654079602 Hartree
97	H10 Val(1s)	0.745787483	0.117056861 Hartree
98	H10 Ryd(2s)	0.002084074	0.672660055 Hartree
99	H11 Val(1s)	0.745787483	0.117056861 Hartree
100	H11 Ryd(2s)	0.002084074	0.672660055 Hartree
101	O12 Cor(1s)	1.999997657	-19.143117527 Hartree
102	O12 Val(2s)	1.693197706	-0.721653055 Hartree
103	O12 Ryd(3s)	0.001225401	1.639936173 Hartree
104	O12 Ryd(4s)	0.000030368	3.630710820 Hartree
105	O12 Val(2p)	1.529874996	-0.266857322 Hartree
106	O12 Ryd(3p)	0.001562945	1.247888343 Hartree
107	O12 Val(2p)	1.554476222	-0.271732988 Hartree
108	O12 Ryd(3p)	0.001222693	1.079771634 Hartree
109	O12 Val(2p)	1.960154204	-0.284221346 Hartree
110	O12 Ryd(3p)	0.001982882	1.031011098 Hartree
111	O12 Ryd(3d)	0.001602898	2.031762188 Hartree
112	O12 Ryd(3d)	0.000720449	1.778672917 Hartree
113	O12 Ryd(3d)	0.001391761	1.989934961 Hartree
114	O12 Ryd(3d)	0.002851303	2.440842079 Hartree
115	O12 Ryd(3d)	0.001841351	2.138182851 Hartree
116	H13 Val(1s)	0.525412402	0.147394798 Hartree
117	H13 Ryd(2s)	0.001579335	0.643654932 Hartree
118	H14 Val(1s)	0.807125829	0.073252884 Hartree
119	H14 Ryd(2s)	0.002085119	0.650175159 Hartree
120	H15 Val(1s)	0.807125829	0.073252884 Hartree
121	H15 Ryd(2s)	0.002085119	0.650175159 Hartree

Natural Hybrid Orbitals

Display Range		- / 121
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994577	-10.234025624 Hartree
2	CR(1)C2 s(100.00%)	1.999994289	-10.184752849 Hartree
3	CR(1)C3 s(100.00%)	1.999994041	-10.206019063 Hartree
4	CR(1)C4 s(100.00%)	1.999996070	-10.321803592 Hartree
5	CR(1)O5 s(100.00%)	1.999997840	-19.195764322 Hartree
6	CR(1)O7 s(100.00%)	1.999997850	-19.140191372 Hartree
7	CR(1)O12 s(100.00%)	1.999997657	-19.143117527 Hartree
8	LP(1)O5 s(45.44%)p1.20(54.48%)d0.00(0.08%)	1.977848806	-0.538437142 Hartree
9	LP(2)O5 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.824299963	-0.331566448 Hartree
10	LP(1)O7 s(58.31%)p0.71(41.64%)d0.00(0.06%)	1.976211803	-0.549485526 Hartree
11	LP(2)O7 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.843816653	-0.259445189 Hartree
12	LP(1)O12 s(50.93%)p0.96(49.00%)d0.00(0.07%)	1.982339863	-0.514200283 Hartree
13	LP(2)O12 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.962523363	-0.286164495 Hartree
14	BD(1)C1(C2) 1s(29.21%)p2.42(70.73%)d0.00(0.06%)	0.989621684	-0.063702732 Hartree
15	BD(1)C2(C1) 2s(26.97%)p2.71(72.97%)d0.00(0.06%)	1.012005172	-0.065347529 Hartree
16	BD(1)C1(O12) 1s(20.75%)p3.81(79.07%)d0.01(0.18%)	0.671191416	-0.035414055 Hartree
17	BD(1)O12(C1) 12s(29.58%)p2.38(70.28%)d0.00(0.14%)	1.335197805	-0.374702338 Hartree
18	BD(1)C1(H14) 1s(25.09%)p2.98(74.81%)d0.00(0.10%)	1.210918840	-0.122893743 Hartree
19	BD(1)H14(C1) 14s(100.00%)	0.807097624	0.076596818 Hartree
20	BD(1)C1(H15) 1s(25.09%)p2.98(74.81%)d0.00(0.10%)	1.210918840	-0.122893743 Hartree
21	BD(1)H15(C1) 15s(100.00%)	0.807097624	0.076596818 Hartree
22	BD(1)C2(C3) 2s(26.72%)p2.74(73.22%)d0.00(0.05%)	0.968523171	-0.055530254 Hartree
23	BD(1)C3(C2) 3s(29.01%)p2.45(70.95%)d0.00(0.04%)	1.020603428	-0.078247689 Hartree
24	BD(1)C2(H10) 2s(23.17%)p3.31(76.74%)d0.00(0.08%)	1.247454352	-0.109160786 Hartree
25	BD(1)H10(C2) 10s(100.00%)	0.745778980	0.119053883 Hartree
26	BD(1)C2(H11) 2s(23.17%)p3.31(76.74%)d0.00(0.08%)	1.247454352	-0.109160786 Hartree
27	BD(1)H11(C2) 11s(100.00%)	0.745778980	0.119053883 Hartree
28	BD(1)C3(C4) 3s(25.29%)p2.95(74.63%)d0.00(0.07%)	1.056798481	-0.103625089 Hartree
29	BD(1)C4(C3) 4s(39.51%)p1.53(60.43%)d0.00(0.06%)	0.986773143	-0.091758530 Hartree
30	BD(1)C3(H8) 3s(22.86%)p3.37(77.06%)d0.00(0.08%)	1.243310620	-0.135168371 Hartree
31	BD(1)H8(C3) 8s(100.00%)	0.737505998	0.087640058 Hartree
32	BD(1)C3(H9) 3s(22.86%)p3.37(77.06%)d0.00(0.08%)	1.243310620	-0.135168371 Hartree
33	BD(1)H9(C3) 9s(100.00%)	0.737505998	0.087640058 Hartree
34	BD(1)C4(O5) 4s(26.71%)p2.73(73.05%)d0.01(0.23%)	0.689789889	-0.026708659 Hartree
35	BD(1)O5(C4) 5s(33.85%)p1.95(65.99%)d0.00(0.16%)	1.409108202	-0.449681378 Hartree
36	BD(1)C4(O7) 4s(33.76%)p1.96(66.08%)d0.00(0.16%)	0.690782948	0.088116629 Hartree
37	BD(1)O7(C4) 7s(41.67%)p1.39(57.97%)d0.01(0.36%)	1.329061784	-0.400115270 Hartree
38	BD(2)C4(O7) 4s(0.00%)p1.00(99.72%)d0.00(0.28%)	0.756650473	-0.124750964 Hartree
39	BD(2)O7(C4) 7s(0.00%)p1.00(99.70%)d0.00(0.30%)	1.446449453	-0.246282257 Hartree
40	BD(1)O5(H6) 5s(20.66%)p3.83(79.13%)d0.01(0.21%)	1.502960320	-0.431212739 Hartree
41	BD(1)H6(O5) 6s(100.00%)	0.499199680	0.124141292 Hartree
42	BD(1)O12(H13) 12s(19.48%)p4.12(80.32%)d0.01(0.20%)	1.468913637	-0.369959509 Hartree
43	BD(1)H13(O12) 13s(100.00%)	0.525408531	0.149227306 Hartree
44	RY(1)C1 s(16.70%)p4.36(72.80%)d0.63(10.50%)	0.002632097	0.910804997 Hartree
45	RY(2)C1 s(0.00%)p1.00(44.79%)d1.23(55.21%)	0.001734294	1.330736311 Hartree
46	RY(3)C1 s(27.60%)p1.28(35.28%)d1.34(37.11%)	0.001652574	1.385445313 Hartree
47	RY(4)C1 s(0.00%)p1.00(36.09%)d1.77(63.91%)	0.001491983	1.763833105 Hartree
48	RY(5)C1 s(11.81%)p0.16(1.85%)d7.31(86.34%)	0.000419426	2.157009927 Hartree
49	RY(6)C1 s(52.05%)p0.05(2.79%)d0.87(45.16%)	0.000167561	1.929779403 Hartree
50	RY(7)C1 s(3.23%)p25.30(81.73%)d4.66(15.04%)	0.000120502	0.879410276 Hartree
51	RY(8)C1 s(0.00%)p1.00(19.26%)d4.19(80.74%)	0.000011349	1.707186721 Hartree
52	RY(9)C1 s(87.33%)p0.06(5.36%)d0.08(7.31%)	0.000001065	3.882371349 Hartree
53	RY(10)C1 s(1.14%)p0.56(0.63%)d86.07(98.22%)	0.000001912	2.057828223 Hartree
54	RY(1)C2 s(0.38%)p99.99(98.96%)d1.72(0.66%)	0.003814913	0.753475415 Hartree
55	RY(2)C2 s(0.00%)p1.00(90.55%)d0.10(9.45%)	0.003405613	1.025823206 Hartree
56	RY(3)C2 s(7.81%)p11.10(86.73%)d0.70(5.46%)	0.002213835	0.804870159 Hartree
57	RY(4)C2 s(86.27%)p0.10(8.35%)d0.06(5.38%)	0.000357092	1.405548561 Hartree
58	RY(5)C2 s(0.00%)p1.00(0.51%)d99.99(99.49%)	0.000176958	1.874656710 Hartree
59	RY(6)C2 s(4.16%)p0.99(4.14%)d22.02(91.70%)	0.000157778	2.205272317 Hartree
60	RY(7)C2 s(10.61%)p0.08(0.83%)d8.34(88.56%)	0.000112995	2.340773610 Hartree
61	RY(8)C2 s(0.00%)p1.00(9.04%)d10.06(90.96%)	0.000032613	1.979431294 Hartree
62	RY(9)C2 s(90.53%)p0.01(0.48%)d0.10(8.99%)	0.000016041	4.016027458 Hartree
63	RY(10)C2 s(0.18%)p3.95(0.72%)d99.99(99.10%)	0.000002540	1.946056408 Hartree
64	RY(1)C3 s(0.02%)p99.99(96.19%)d99.99(3.79%)	0.002654421	0.793240171 Hartree
65	RY(2)C3 s(5.14%)p15.94(81.91%)d2.52(12.96%)	0.001967039	0.893926699 Hartree
66	RY(3)C3 s(0.00%)p1.00(81.94%)d0.22(18.06%)	0.001819423	1.143019293 Hartree
67	RY(4)C3 s(85.65%)p0.01(1.18%)d0.15(13.17%)	0.000342455	1.696016096 Hartree
68	RY(5)C3 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.000163945	1.850022083 Hartree
69	RY(6)C3 s(4.56%)p0.97(4.40%)d19.99(91.05%)	0.000129053	2.132614349 Hartree
70	RY(7)C3 s(13.93%)p1.01(14.01%)d5.17(72.06%)	0.000063726	1.997365476 Hartree
71	RY(8)C3 s(0.00%)p1.00(17.87%)d4.60(82.13%)	0.000027342	1.820191291 Hartree
72	RY(9)C3 s(78.69%)p0.01(0.92%)d0.26(20.39%)	0.000018862	3.790769205 Hartree
73	RY(10)C3 s(12.01%)p0.13(1.57%)d7.20(86.42%)	0.000008937	2.288608107 Hartree
74	RY(1)C4 s(6.56%)p14.21(93.20%)d0.04(0.25%)	0.021069871	0.738404102 Hartree
75	RY(2)C4 s(5.16%)p10.36(53.43%)d8.03(41.42%)	0.009073969	1.451144618 Hartree
76	RY(3)C4 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.003264271	2.115266342 Hartree
77	RY(4)C4 s(24.93%)p0.83(20.66%)d2.18(54.41%)	0.002477942	2.049227237 Hartree
78	RY(5)C4 s(0.00%)p1.00(69.87%)d0.43(30.13%)	0.001709708	0.974813083 Hartree
79	RY(6)C4 s(0.18%)p34.15(6.24%)d99.99(93.58%)	0.001193578	2.301987926 Hartree
80	RY(7)C4 s(70.48%)p0.29(20.75%)d0.12(8.77%)	0.000308829	1.093178671 Hartree
81	RY(8)C4 s(90.71%)p0.06(5.71%)d0.04(3.59%)	0.000237556	3.586856264 Hartree
82	RY(9)C4 s(0.00%)p1.00(30.11%)d2.32(69.89%)	0.000009552	1.563664728 Hartree
83	RY(10)C4 s(2.01%)p0.22(0.45%)d48.47(97.54%)	0.000005326	2.273667014 Hartree
84	RY(1)O5 s(52.12%)p0.83(43.32%)d0.09(4.56%)	0.001229475	1.486858246 Hartree
85	RY(2)O5 s(0.00%)p1.00(90.76%)d0.10(9.24%)	0.000618654	0.994727138 Hartree
86	RY(3)O5 s(34.32%)p1.31(44.89%)d0.61(20.79%)	0.000492316	1.680149551 Hartree
87	RY(4)O5 s(19.43%)p3.64(70.81%)d0.50(9.76%)	0.000045281	1.298850092 Hartree
88	RY(5)O5 s(0.00%)p1.00(0.62%)d99.99(99.38%)	0.000021493	1.762627400 Hartree
89	RY(6)O5 s(3.81%)p6.98(26.56%)d18.30(69.64%)	0.000019447	2.074251694 Hartree
90	RY(7)O5 s(47.45%)p0.09(4.44%)d1.01(48.11%)	0.000007942	2.721479082 Hartree
91	RY(8)O5 s(25.33%)p0.40(10.21%)d2.54(64.46%)	0.000002113	2.510436266 Hartree
92	RY(9)O5 s(0.00%)p1.00(8.76%)d10.42(91.24%)	0.000000876	1.828443207 Hartree
93	RY(10)O5 s(17.58%)p0.01(0.18%)d4.68(82.24%)	0.000000212	2.704398022 Hartree
94	RY(1)H6 s(100.00%)	0.003657559	0.637875694 Hartree
95	RY(1)O7 s(4.08%)p23.34(95.27%)d0.16(0.65%)	0.001792477	1.238399984 Hartree
96	RY(2)O7 s(0.00%)p1.00(94.76%)d0.06(5.24%)	0.000423337	1.058396357 Hartree
97	RY(3)O7 s(74.43%)p0.01(0.58%)d0.34(24.99%)	0.000104719	2.356765026 Hartree
98	RY(4)O7 s(6.32%)p11.92(75.32%)d2.91(18.37%)	0.000096491	1.724542339 Hartree
99	RY(5)O7 s(52.26%)p0.08(4.35%)d0.83(43.39%)	0.000039417	2.056236852 Hartree
100	RY(6)O7 s(48.12%)p0.28(13.35%)d0.80(38.52%)	0.000022461	2.232559588 Hartree
101	RY(7)O7 s(0.00%)p1.00(3.08%)d31.50(96.92%)	0.000009197	1.798034475 Hartree
102	RY(8)O7 s(0.00%)p1.00(2.47%)d39.54(97.53%)	0.000001311	2.001995802 Hartree
103	RY(9)O7 s(4.00%)p1.99(7.96%)d22.00(88.04%)	0.000002069	2.467331769 Hartree
104	RY(10)O7 s(10.81%)p0.35(3.79%)d7.90(85.41%)	0.000000434	2.429808108 Hartree
105	RY(1)H8 s(100.00%)	0.001501716	0.652518884 Hartree
106	RY(1)H9 s(100.00%)	0.001501716	0.652518884 Hartree
107	RY(1)H10 s(100.00%)	0.002092577	0.670663033 Hartree
108	RY(1)H11 s(100.00%)	0.002092577	0.670663033 Hartree
109	RY(1)O12 s(0.00%)p1.00(96.19%)d0.04(3.81%)	0.001714292	1.021799341 Hartree
110	RY(2)O12 s(14.94%)p4.82(72.06%)d0.87(13.00%)	0.001330167	1.247607766 Hartree
111	RY(3)O12 s(65.04%)p0.48(31.49%)d0.05(3.47%)	0.000094644	1.866904810 Hartree
112	RY(4)O12 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000010680	1.778909253 Hartree
113	RY(5)O12 s(64.23%)p0.05(3.40%)d0.50(32.36%)	0.000004408	3.150763076 Hartree
114	RY(6)O12 s(8.65%)p6.08(52.60%)d4.48(38.75%)	0.000001760	1.555739677 Hartree
115	RY(7)O12 s(9.19%)p2.66(24.42%)d7.22(66.39%)	0.000002305	1.931719479 Hartree
116	RY(8)O12 s(0.00%)p1.00(3.87%)d24.82(96.13%)	0.000000962	2.000853531 Hartree
117	RY(9)O12 s(11.70%)p1.12(13.06%)d6.43(75.23%)	0.000000712	2.117393766 Hartree
118	RY(10)O12 s(26.25%)p0.13(3.37%)d2.68(70.38%)	0.000000582	2.337584277 Hartree
119	RY(1)H13 s(100.00%)	0.001583206	0.641822425 Hartree
120	RY(1)H14 s(100.00%)	0.002113324	0.646831225 Hartree
121	RY(1)H15 s(100.00%)	0.002113324	0.646831225 Hartree

Natural Bond Orbitals

Display Range		- / 121
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	864	1.999994577	-10.234025624 Hartree
2	CR(1)C2	865	1.999994289	-10.184752849 Hartree
3	CR(1)C3	866	1.999994041	-10.206019063 Hartree
4	CR(1)C4	867	1.999996070	-10.321803592 Hartree
5	CR(1)O5	868	1.999997840	-19.195764322 Hartree
6	CR(1)O7	869	1.999997850	-19.140191372 Hartree
7	CR(1)O12	870	1.999997657	-19.143117527 Hartree
8	LP(1)O5	871	1.977848806	-0.538437142 Hartree
9	LP(2)O5	872	1.824299963	-0.331566448 Hartree
10	LP(1)O7	873	1.976211803	-0.549485526 Hartree
11	LP(2)O7	874	1.843816653	-0.259445189 Hartree
12	LP(1)O12	875	1.982339863	-0.514200283 Hartree
13	LP(2)O12	876	1.962523363	-0.286164495 Hartree
14	BD(1)C1-C2	877, 878	1.984592589	-0.526683067 Hartree
15	BD(1)C1-O12	879, 880	1.995229277	-0.713205935 Hartree
16	BD(1)C1-H14	881, 882	1.989618114	-0.481247612 Hartree
17	BD(1)C1-H15	883, 884	1.989618114	-0.481247612 Hartree
18	BD(1)C2-C3	885, 886	1.979679952	-0.525248774 Hartree
19	BD(1)C2-H10	887, 888	1.979292715	-0.455614766 Hartree
20	BD(1)C2-H11	889, 890	1.979292715	-0.455614766 Hartree
21	BD(1)C3-C4	891, 892	1.980929291	-0.578336858 Hartree
22	BD(1)C3-H8	893, 894	1.967522662	-0.480709515 Hartree
23	BD(1)C3-H9	895, 896	1.967522662	-0.480709515 Hartree
24	BD(1)C4-O5	897, 898	1.995906685	-0.824311602 Hartree
25	BD(1)C4-O7	899, 900	1.997716109	-0.922109041 Hartree
26	BD(2)C4-O7	901, 902	1.992298036	-0.381774195 Hartree
27	BD(1)O5-H6	903, 904	1.987122653	-0.698850148 Hartree
28	BD(1)O12-H13	905, 906	1.989402764	-0.656317874 Hartree
29	BD*(1)C1-C2		0.017034267	0.397632805 Hartree
30	BD*(1)C1-O12		0.011159944	0.303089542 Hartree
31	BD*(1)C1-H14		0.028398349	0.434950688 Hartree
32	BD*(1)C1-H15		0.028398349	0.434950688 Hartree
33	BD*(1)C2-C3		0.009446647	0.391470831 Hartree
34	BD*(1)C2-H10		0.013940617	0.465507863 Hartree
35	BD*(1)C2-H11		0.013940617	0.465507863 Hartree
36	BD*(1)C3-C4		0.062642333	0.382953239 Hartree
37	BD*(1)C3-H8		0.013293955	0.433181202 Hartree
38	BD*(1)C3-H9		0.013293955	0.433181202 Hartree
39	BD*(1)C4-O5		0.102991406	0.347921565 Hartree
40	BD*(1)C4-O7		0.022128624	0.610110400 Hartree
41	BD*(2)C4-O7		0.210801890	0.010740974 Hartree
42	BD*(1)O5-H6		0.015037347	0.391778701 Hartree
43	BD*(1)O12-H13		0.004919403	0.435585671 Hartree
44	RY(1)C1	907	0.002632097	0.910804997 Hartree
45	RY(2)C1	908	0.001734294	1.330736311 Hartree
46	RY(3)C1	909	0.001652574	1.385445313 Hartree
47	RY(4)C1	910	0.001491983	1.763833105 Hartree
48	RY(5)C1	911	0.000419426	2.157009927 Hartree
49	RY(6)C1	912	0.000167561	1.929779403 Hartree
50	RY(7)C1	913	0.000120502	0.879410276 Hartree
51	RY(8)C1	914	0.000011349	1.707186721 Hartree
52	RY(9)C1	915	0.000001065	3.882371349 Hartree
53	RY(10)C1	916	0.000001912	2.057828223 Hartree
54	RY(1)C2	917	0.003814913	0.753475415 Hartree
55	RY(2)C2	918	0.003405613	1.025823206 Hartree
56	RY(3)C2	919	0.002213835	0.804870159 Hartree
57	RY(4)C2	920	0.000357092	1.405548561 Hartree
58	RY(5)C2	921	0.000176958	1.874656710 Hartree
59	RY(6)C2	922	0.000157778	2.205272317 Hartree
60	RY(7)C2	923	0.000112995	2.340773610 Hartree
61	RY(8)C2	924	0.000032613	1.979431294 Hartree
62	RY(9)C2	925	0.000016041	4.016027458 Hartree
63	RY(10)C2	926	0.000002540	1.946056408 Hartree
64	RY(1)C3	927	0.002654421	0.793240171 Hartree
65	RY(2)C3	928	0.001967039	0.893926699 Hartree
66	RY(3)C3	929	0.001819423	1.143019293 Hartree
67	RY(4)C3	930	0.000342455	1.696016096 Hartree
68	RY(5)C3	931	0.000163945	1.850022083 Hartree
69	RY(6)C3	932	0.000129053	2.132614349 Hartree
70	RY(7)C3	933	0.000063726	1.997365476 Hartree
71	RY(8)C3	934	0.000027342	1.820191291 Hartree
72	RY(9)C3	935	0.000018862	3.790769205 Hartree
73	RY(10)C3	936	0.000008937	2.288608107 Hartree
74	RY(1)C4	937	0.021069871	0.738404102 Hartree
75	RY(2)C4	938	0.009073969	1.451144618 Hartree
76	RY(3)C4	939	0.003264271	2.115266342 Hartree
77	RY(4)C4	940	0.002477942	2.049227237 Hartree
78	RY(5)C4	941	0.001709708	0.974813083 Hartree
79	RY(6)C4	942	0.001193578	2.301987926 Hartree
80	RY(7)C4	943	0.000308829	1.093178671 Hartree
81	RY(8)C4	944	0.000237556	3.586856264 Hartree
82	RY(9)C4	945	0.000009552	1.563664728 Hartree
83	RY(10)C4	946	0.000005326	2.273667014 Hartree
84	RY(1)O5	947	0.001229475	1.486858246 Hartree
85	RY(2)O5	948	0.000618654	0.994727138 Hartree
86	RY(3)O5	949	0.000492316	1.680149551 Hartree
87	RY(4)O5	950	0.000045281	1.298850092 Hartree
88	RY(5)O5	951	0.000021493	1.762627400 Hartree
89	RY(6)O5	952	0.000019447	2.074251694 Hartree
90	RY(7)O5	953	0.000007942	2.721479082 Hartree
91	RY(8)O5	954	0.000002113	2.510436266 Hartree
92	RY(9)O5	955	0.000000876	1.828443207 Hartree
93	RY(10)O5	956	0.000000212	2.704398022 Hartree
94	RY(1)H6	957	0.003657559	0.637875694 Hartree
95	RY(1)O7	958	0.001792477	1.238399984 Hartree
96	RY(2)O7	959	0.000423337	1.058396357 Hartree
97	RY(3)O7	960	0.000104719	2.356765026 Hartree
98	RY(4)O7	961	0.000096491	1.724542339 Hartree
99	RY(5)O7	962	0.000039417	2.056236852 Hartree
100	RY(6)O7	963	0.000022461	2.232559588 Hartree
101	RY(7)O7	964	0.000009197	1.798034475 Hartree
102	RY(8)O7	965	0.000001311	2.001995802 Hartree
103	RY(9)O7	966	0.000002069	2.467331769 Hartree
104	RY(10)O7	967	0.000000434	2.429808108 Hartree
105	RY(1)H8	968	0.001501716	0.652518884 Hartree
106	RY(1)H9	969	0.001501716	0.652518884 Hartree
107	RY(1)H10	970	0.002092577	0.670663033 Hartree
108	RY(1)H11	971	0.002092577	0.670663033 Hartree
109	RY(1)O12	972	0.001714292	1.021799341 Hartree
110	RY(2)O12	973	0.001330167	1.247607766 Hartree
111	RY(3)O12	974	0.000094644	1.866904810 Hartree
112	RY(4)O12	975	0.000010680	1.778909253 Hartree
113	RY(5)O12	976	0.000004408	3.150763076 Hartree
114	RY(6)O12	977	0.000001760	1.555739677 Hartree
115	RY(7)O12	978	0.000002305	1.931719479 Hartree
116	RY(8)O12	979	0.000000962	2.000853531 Hartree
117	RY(9)O12	980	0.000000712	2.117393766 Hartree
118	RY(10)O12	981	0.000000582	2.337584277 Hartree
119	RY(1)H13	982	0.001583206	0.641822425 Hartree
120	RY(1)H14	983	0.002113324	0.646831225 Hartree
121	RY(1)H15	984	0.002113324	0.646831225 Hartree

Quote