WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	C5H7O2(1-)
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-343.235027232 Hartree
MP2 Energy	-344.23398189866 Hartree
Dipole Moment	3.4045 Debye
Server	batch (360214)
CPU time	20.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.531798
2	C	0.553199
3	C	-0.557068
4	C	0.535868
5	C	-0.555144
6	H	0.169683
7	H	0.169655
8	H	0.165818
9	O	-0.797600
10	H	0.134296
11	O	-0.785245
12	H	0.149895
13	H	0.174224
14	H	0.174217

Molecular Orbitals

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.48278 Hartree
2	-	2	-20.47535 Hartree
3	-	2	-11.28606 Hartree
4	-	2	-11.28423 Hartree
5	-	2	-11.20459 Hartree
6	-	2	-11.19729 Hartree
7	-	2	-11.15402 Hartree
8	-	2	-1.30323 Hartree
9	-	2	-1.29414 Hartree
10	-	2	-1.00863 Hartree
11	-	2	-0.97146 Hartree
12	-	2	-0.91093 Hartree
13	-	2	-0.75196 Hartree
14	-	2	-0.66174 Hartree
15	-	2	-0.60463 Hartree
16	-	2	-0.60043 Hartree
17	-	2	-0.57127 Hartree
18	-	2	-0.55294 Hartree
19	-	2	-0.54236 Hartree
20	-	2	-0.53755 Hartree
21	-	2	-0.51465 Hartree
22	-	2	-0.48503 Hartree
23	-	2	-0.46268 Hartree
24	-	2	-0.44887 Hartree
25	-	2	-0.37628 Hartree
26	-	2	-0.35707 Hartree
27	-	2	-0.27243 Hartree
28	-	0	0.16739 Hartree
29	-	0	0.26837 Hartree
30	-	0	0.28644 Hartree
31	-	0	0.29112 Hartree
32	-	0	0.30102 Hartree
33	-	0	0.33620 Hartree
34	-	0	0.35150 Hartree
35	-	0	0.37720 Hartree
36	-	0	0.38627 Hartree
37	-	0	0.42222 Hartree
38	-	0	0.42809 Hartree
39	-	0	0.50255 Hartree
40	-	0	0.52915 Hartree
41	-	0	0.62591 Hartree
42	-	0	0.66314 Hartree
43	-	0	0.76045 Hartree
44	-	0	0.78035 Hartree
45	-	0	0.79566 Hartree
46	-	0	0.80573 Hartree
47	-	0	0.84774 Hartree
48	-	0	0.87279 Hartree
49	-	0	0.89086 Hartree
50	-	0	0.91574 Hartree
51	-	0	0.91683 Hartree
52	-	0	0.94611 Hartree
53	-	0	0.98041 Hartree
54	-	0	0.99467 Hartree
55	-	0	0.99617 Hartree
56	-	0	1.03169 Hartree
57	-	0	1.13139 Hartree
58	-	0	1.13717 Hartree
59	-	0	1.15997 Hartree
60	-	0	1.16437 Hartree
61	-	0	1.17185 Hartree
62	-	0	1.20477 Hartree
63	-	0	1.22584 Hartree
64	-	0	1.23256 Hartree
65	-	0	1.25924 Hartree
66	-	0	1.26903 Hartree
67	-	0	1.33981 Hartree
68	-	0	1.34464 Hartree
69	-	0	1.36300 Hartree
70	-	0	1.38301 Hartree
71	-	0	1.43006 Hartree
72	-	0	1.48005 Hartree
73	-	0	1.48422 Hartree
74	-	0	1.61935 Hartree
75	-	0	1.64525 Hartree
76	-	0	1.70045 Hartree
77	-	0	1.73546 Hartree
78	-	0	1.78013 Hartree
79	-	0	1.82573 Hartree
80	-	0	1.92826 Hartree
81	-	0	2.02386 Hartree
82	-	0	2.09012 Hartree
83	-	0	2.10657 Hartree
84	-	0	2.14557 Hartree
85	-	0	2.14572 Hartree
86	-	0	2.15845 Hartree
87	-	0	2.19501 Hartree
88	-	0	2.21915 Hartree
89	-	0	2.25254 Hartree
90	-	0	2.27794 Hartree
91	-	0	2.31339 Hartree
92	-	0	2.32171 Hartree
93	-	0	2.37345 Hartree
94	-	0	2.44188 Hartree
95	-	0	2.50900 Hartree
96	-	0	2.56887 Hartree
97	-	0	2.59065 Hartree
98	-	0	2.60206 Hartree
99	-	0	2.66186 Hartree
100	-	0	2.67268 Hartree
101	-	0	2.75728 Hartree
102	-	0	2.79404 Hartree
103	-	0	2.81489 Hartree
104	-	0	2.94571 Hartree
105	-	0	2.98851 Hartree
106	-	0	3.05333 Hartree
107	-	0	3.06324 Hartree
108	-	0	3.17958 Hartree
109	-	0	3.33151 Hartree
110	-	0	3.34684 Hartree
111	-	0	3.46273 Hartree
112	-	0	3.60841 Hartree
113	-	0	4.38784 Hartree
114	-	0	4.43733 Hartree
115	-	0	4.61069 Hartree
116	-	0	4.66932 Hartree
117	-	0	4.75998 Hartree
118	-	0	4.89883 Hartree
119	-	0	5.09397 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.71211
2	C	0.64840
3	C	-0.67462
4	C	0.61477
5	C	-0.70767
6	H	0.22624
7	H	0.22622
8	H	0.21427
9	O	-0.87044
10	H	0.20562
11	O	-0.85020
12	H	0.21085
13	H	0.23434
14	H	0.23433

Natural Atomic Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999378781	-11.057229378 Hartree
2	C1 Val(2S)	1.120365427	-0.276777228 Hartree
3	C1 Ryd(3S)	0.000315251	1.546009590 Hartree
4	C1 Ryd(4S)	0.000011058	4.678966070 Hartree
5	C1 Val(2p)	1.219707113	-0.047498106 Hartree
6	C1 Ryd(3p)	0.002888610	1.011111048 Hartree
7	C1 Val(2p)	1.121266183	-0.044363843 Hartree
8	C1 Ryd(3p)	0.001279398	0.752351857 Hartree
9	C1 Val(2p)	1.240761752	-0.061939376 Hartree
10	C1 Ryd(3p)	0.000210508	0.859021126 Hartree
11	C1 Ryd(3d)	0.000655708	2.405362400 Hartree
12	C1 Ryd(3d)	0.001014526	2.283612812 Hartree
13	C1 Ryd(3d)	0.000956014	2.343074641 Hartree
14	C1 Ryd(3d)	0.001929413	2.630007397 Hartree
15	C1 Ryd(3d)	0.001366387	2.482179860 Hartree
16	C2 Cor(1S)	1.999190940	-11.143443519 Hartree
17	C2 Val(2S)	0.840041490	-0.078387367 Hartree
18	C2 Ryd(3S)	0.003951633	1.446943846 Hartree
19	C2 Ryd(4S)	0.000123204	4.149788067 Hartree
20	C2 Val(2p)	0.901984883	0.088783267 Hartree
21	C2 Ryd(3p)	0.012365183	0.992111957 Hartree
22	C2 Val(2p)	0.909941590	0.071296027 Hartree
23	C2 Ryd(3p)	0.012290597	1.176911326 Hartree
24	C2 Val(2p)	0.660010155	0.054907795 Hartree
25	C2 Ryd(3p)	0.002621512	0.874489678 Hartree
26	C2 Ryd(3d)	0.001720177	2.883204223 Hartree
27	C2 Ryd(3d)	0.002354592	2.441209685 Hartree
28	C2 Ryd(3d)	0.000884497	2.338972042 Hartree
29	C2 Ryd(3d)	0.003554634	2.951979670 Hartree
30	C2 Ryd(3d)	0.000566219	2.705741085 Hartree
31	C3 Cor(1S)	1.998900691	-11.002735079 Hartree
32	C3 Val(2S)	0.980539355	-0.136562452 Hartree
33	C3 Ryd(3S)	0.000800739	1.332077509 Hartree
34	C3 Ryd(4S)	0.000051489	4.578208108 Hartree
35	C3 Val(2p)	1.087604136	0.003839137 Hartree
36	C3 Ryd(3p)	0.005260148	1.115584639 Hartree
37	C3 Val(2p)	1.179076412	0.008104912 Hartree
38	C3 Ryd(3p)	0.005178004	1.428393979 Hartree
39	C3 Val(2p)	1.408842661	-0.104482698 Hartree
40	C3 Ryd(3p)	0.004550502	0.907008444 Hartree
41	C3 Ryd(3d)	0.001278150	2.774723468 Hartree
42	C3 Ryd(3d)	0.000099665	2.316709769 Hartree
43	C3 Ryd(3d)	0.000465020	2.151312212 Hartree
44	C3 Ryd(3d)	0.001356673	2.853446840 Hartree
45	C3 Ryd(3d)	0.000617815	2.663860035 Hartree
46	C4 Cor(1S)	1.999153727	-11.141654190 Hartree
47	C4 Val(2S)	0.837893596	-0.080870189 Hartree
48	C4 Ryd(3S)	0.003875041	1.514812797 Hartree
49	C4 Ryd(4S)	0.000137369	4.115138202 Hartree
50	C4 Val(2p)	1.014769176	0.040746786 Hartree
51	C4 Ryd(3p)	0.005239132	1.138749211 Hartree
52	C4 Val(2p)	0.800719887	0.114905225 Hartree
53	C4 Ryd(3p)	0.019525146	1.125033837 Hartree
54	C4 Val(2p)	0.691952399	0.047036699 Hartree
55	C4 Ryd(3p)	0.002698563	0.871283679 Hartree
56	C4 Ryd(3d)	0.003625899	2.994057070 Hartree
57	C4 Ryd(3d)	0.000992071	2.225792888 Hartree
58	C4 Ryd(3d)	0.002417693	2.556740058 Hartree
59	C4 Ryd(3d)	0.001625371	2.872243512 Hartree
60	C4 Ryd(3d)	0.000603707	2.687871962 Hartree
61	C5 Cor(1S)	1.999391277	-11.065684925 Hartree
62	C5 Val(2S)	1.119911541	-0.284010887 Hartree
63	C5 Ryd(3S)	0.000388943	1.500976120 Hartree
64	C5 Ryd(4S)	0.000007962	4.675761634 Hartree
65	C5 Val(2p)	1.145010149	-0.054262226 Hartree
66	C5 Ryd(3p)	0.001540617	0.790338764 Hartree
67	C5 Val(2p)	1.198608030	-0.051359449 Hartree
68	C5 Ryd(3p)	0.003230916	0.880893995 Hartree
69	C5 Val(2p)	1.233263991	-0.065566557 Hartree
70	C5 Ryd(3p)	0.000413977	0.844126318 Hartree
71	C5 Ryd(3d)	0.000941486	2.468094174 Hartree
72	C5 Ryd(3d)	0.001485567	2.432677551 Hartree
73	C5 Ryd(3d)	0.000575819	2.178735340 Hartree
74	C5 Ryd(3d)	0.001603453	2.536549507 Hartree
75	C5 Ryd(3d)	0.001292846	2.458227723 Hartree
76	H6 Val(1S)	0.772756945	0.174545266 Hartree
77	H6 Ryd(2S)	0.001006219	0.837958251 Hartree
78	H7 Val(1S)	0.772774860	0.174586284 Hartree
79	H7 Ryd(2S)	0.001008935	0.837929209 Hartree
80	H8 Val(1S)	0.785076186	0.178625079 Hartree
81	H8 Ryd(2S)	0.000649714	0.849871888 Hartree
82	O9 Cor(1S)	1.999798896	-20.213346428 Hartree
83	O9 Val(2S)	1.704318581	-1.073826346 Hartree
84	O9 Ryd(3S)	0.000390069	2.641291711 Hartree
85	O9 Ryd(4S)	0.000028552	3.278121543 Hartree
86	O9 Val(2p)	1.925474012	-0.377313619 Hartree
87	O9 Ryd(3p)	0.003119084	1.547038642 Hartree
88	O9 Val(2p)	1.581791953	-0.337057246 Hartree
89	O9 Ryd(3p)	0.000281012	1.799770309 Hartree
90	O9 Val(2p)	1.639459134	-0.295029625 Hartree
91	O9 Ryd(3p)	0.001331292	1.372368427 Hartree
92	O9 Ryd(3d)	0.003406826	2.403810018 Hartree
93	O9 Ryd(3d)	0.000016984	2.172092416 Hartree
94	O9 Ryd(3d)	0.004760455	2.216447474 Hartree
95	O9 Ryd(3d)	0.004861798	2.702917966 Hartree
96	O9 Ryd(3d)	0.001399596	2.397912221 Hartree
97	H10 Val(1S)	0.793293648	0.205036622 Hartree
98	H10 Ryd(2S)	0.001085965	0.823900039 Hartree
99	O11 Cor(1S)	1.999804715	-20.220209301 Hartree
100	O11 Val(2S)	1.704397376	-1.080732567 Hartree
101	O11 Ryd(3S)	0.000315752	2.552702807 Hartree
102	O11 Ryd(4S)	0.000025540	3.305709436 Hartree
103	O11 Val(2p)	1.721903611	-0.360456743 Hartree
104	O11 Ryd(3p)	0.001217810	1.633260478 Hartree
105	O11 Val(2p)	1.799092316	-0.372270325 Hartree
106	O11 Ryd(3p)	0.001906765	1.558753231 Hartree
107	O11 Val(2p)	1.605971487	-0.291352162 Hartree
108	O11 Ryd(3p)	0.001041355	1.340165596 Hartree
109	O11 Ryd(3d)	0.004862812	2.684509272 Hartree
110	O11 Ryd(3d)	0.002847574	2.192223877 Hartree
111	O11 Ryd(3d)	0.002116019	2.180576968 Hartree
112	O11 Ryd(3d)	0.003348482	2.419823332 Hartree
113	O11 Ryd(3d)	0.001348660	2.378927345 Hartree
114	H12 Val(1S)	0.787400270	0.181629295 Hartree
115	H12 Ryd(2S)	0.001754489	0.844454746 Hartree
116	H13 Val(1S)	0.764726098	0.188507791 Hartree
117	H13 Ryd(2S)	0.000938415	0.865830539 Hartree
118	H14 Val(1S)	0.764727191	0.188472210 Hartree
119	H14 Ryd(2S)	0.000938303	0.865842718 Hartree

Natural Hybrid Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.54%)p2.63(72.34%)d0.00(0.12%)	1.050557428	-0.072611764 Hartree
2	BD(1)C2(C1) 2s(32.16%)p2.10(67.70%)d0.00(0.13%)	0.979689354	-0.038195064 Hartree
3	BD(1)C1(H12) 1s(24.08%)p3.15(75.80%)d0.01(0.12%)	1.211193052	-0.103886781 Hartree
4	BD(1)H12(C1) 12s(100.00%)	0.787397786	0.182857746 Hartree
5	BD(1)C1(H13) 1s(24.18%)p3.13(75.70%)d0.00(0.11%)	1.223430979	-0.114879254 Hartree
6	BD(1)H13(C1) 13s(100.00%)	0.764725440	0.189158566 Hartree
7	BD(1)C1(H14) 1s(24.18%)p3.13(75.71%)d0.00(0.11%)	1.223416402	-0.114880752 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.764726533	0.189122528 Hartree
9	BD(1)C2(C3) 2s(38.07%)p1.62(61.82%)d0.00(0.10%)	0.992415759	0.006422863 Hartree
10	BD(1)C3(C2) 3s(35.07%)p1.85(64.84%)d0.00(0.09%)	1.028036250	-0.013891003 Hartree
11	BD(1)C2(O11) 2s(29.58%)p2.37(70.23%)d0.01(0.18%)	0.687494229	0.150699033 Hartree
12	BD(1)O11(C2) 11s(41.45%)p1.40(58.16%)d0.01(0.39%)	1.318406337	-0.526602202 Hartree
13	BD(2)C2(O11) 2s(0.00%)p1.00(99.62%)d0.00(0.38%)	0.660329646	0.054148766 Hartree
14	BD(2)O11(C2) 11s(0.00%)p1.00(99.69%)d0.00(0.31%)	1.610931674	-0.294427124 Hartree
15	BD(1)C3(C4) 3s(35.74%)p1.80(64.17%)d0.00(0.08%)	1.028612138	-0.010674048 Hartree
16	BD(1)C4(C3) 4s(39.10%)p1.56(60.80%)d0.00(0.10%)	0.992708946	0.008977025 Hartree
17	BD(1)C3(H10) 3s(29.15%)p2.43(70.76%)d0.00(0.09%)	1.196580748	-0.069678576 Hartree
18	BD(1)H10(C3) 10s(100.00%)	0.793291507	0.206129963 Hartree
19	BD(1)C4(C5) 4s(31.32%)p2.19(68.55%)d0.00(0.14%)	0.972500651	-0.036253936 Hartree
20	BD(1)C5(C4) 5s(27.99%)p2.57(71.90%)d0.00(0.11%)	1.056827802	-0.081367103 Hartree
21	BD(1)C4(O9) 4s(29.50%)p2.38(70.32%)d0.01(0.18%)	0.695650695	0.140117127 Hartree
22	BD(1)O9(C4) 9s(41.13%)p1.42(58.48%)d0.01(0.39%)	1.312927153	-0.515492774 Hartree
23	BD(2)C4(O9) 4s(0.00%)p1.00(99.63%)d0.00(0.37%)	0.691864559	0.047565048 Hartree
24	BD(2)O9(C4) 9s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.644201459	-0.297882705 Hartree
25	BD(1)C5(H6) 5s(23.54%)p3.24(76.34%)d0.00(0.12%)	1.216868672	-0.117327969 Hartree
26	BD(1)H6(C5) 6s(100.00%)	0.772756688	0.174945760 Hartree
27	BD(1)C5(H7) 5s(23.55%)p3.24(76.33%)d0.00(0.12%)	1.216881604	-0.117315861 Hartree
28	BD(1)H7(C5) 7s(100.00%)	0.772774601	0.174989201 Hartree
29	BD(1)C5(H8) 5s(24.91%)p3.01(74.97%)d0.00(0.12%)	1.212756212	-0.114782177 Hartree
30	BD(1)H8(C5) 8s(100.00%)	0.785075963	0.178988091 Hartree
31	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999378595	-11.057236193 Hartree
32	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999193074	-11.143662566 Hartree
33	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998902874	-11.003704505 Hartree
34	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999158047	-11.141808910 Hartree
35	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999391171	-11.065658315 Hartree
36	CR(1)O9 s(100.00%)p0.00(0.00%)	1.999797265	-20.214702574 Hartree
37	CR(1)O11 s(100.00%)p0.00(0.00%)	1.999803042	-20.221590790 Hartree
38	LP(1)C3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.411924017	-0.110345106 Hartree
39	LP(1)O9 s(58.82%)p0.70(41.13%)d0.00(0.05%)	1.978770423	-0.890631919 Hartree
40	LP(2)O9 s(0.01%)p99.99(99.82%)d14.77(0.17%)	1.929742457	-0.380118756 Hartree
41	LP(1)O11 s(58.50%)p0.71(41.45%)d0.00(0.05%)	1.978782314	-0.895293233 Hartree
42	LP(2)O11 s(0.00%)p1.00(99.83%)d0.00(0.17%)	1.937906520	-0.389614834 Hartree
43	RY*(1)C1 s(1.55%)p62.65(97.21%)d0.80(1.24%)	0.002779891	1.059346576 Hartree
44	RY*(2)C1 s(18.60%)p3.99(74.29%)d0.38(7.11%)	0.000757888	1.025596168 Hartree
45	RY*(3)C1 s(0.00%)p1.00(47.43%)d1.11(52.57%)	0.000276090	1.678521886 Hartree
46	RY*(4)C1 s(46.24%)p0.32(14.73%)d0.84(39.03%)	0.000172947	1.834178707 Hartree
47	RY*(5)C1 s(4.01%)p1.21(4.86%)d22.70(91.13%)	0.000087265	2.529340857 Hartree
48	RY*(6)C1 s(0.00%)p1.00(4.31%)d22.20(95.69%)	0.000029240	2.247744581 Hartree
49	RY*(7)C1 s(33.41%)p0.20(6.59%)d1.80(60.00%)	0.000018983	2.371427159 Hartree
50	RY*(8)C1 s(94.02%)p0.02(1.70%)d0.05(4.28%)	0.000002901	4.229942831 Hartree
51	RY*(9)C1 s(0.00%)p1.00(48.41%)d1.07(51.59%)	0.000002266	1.553639445 Hartree
52	RY*(10)C1 s(2.18%)p0.43(0.93%)d44.38(96.89%)	0.000002201	2.437645405 Hartree
53	RY*(1)C2 s(10.65%)p8.38(89.24%)d0.01(0.11%)	0.017423029	1.027876481 Hartree
54	RY*(2)C2 s(0.14%)p99.99(82.31%)d99.99(17.55%)	0.006147112	1.420750290 Hartree
55	RY*(3)C2 s(0.00%)p1.00(16.14%)d5.19(83.86%)	0.004333084	2.252625556 Hartree
56	RY*(4)C2 s(7.83%)p2.06(16.12%)d9.71(76.05%)	0.002019641	2.550840109 Hartree
57	RY*(5)C2 s(0.00%)p1.00(62.04%)d0.61(37.96%)	0.001207688	1.411418138 Hartree
58	RY*(6)C2 s(64.92%)p0.14(9.39%)d0.40(25.69%)	0.001066039	1.818012276 Hartree
59	RY*(7)C2 s(23.97%)p0.10(2.45%)d3.07(73.58%)	0.000202452	2.414656692 Hartree
60	RY*(8)C2 s(92.11%)p0.01(0.71%)d0.08(7.18%)	0.000072328	4.271529442 Hartree
61	RY*(9)C2 s(0.00%)p1.00(22.20%)d3.51(77.80%)	0.000000313	1.991386332 Hartree
62	RY*(10)C2 s(0.54%)p0.05(0.03%)d99.99(99.43%)	0.000007557	2.765999435 Hartree
63	RY*(1)C3 s(0.26%)p99.99(97.57%)d8.22(2.17%)	0.005242520	1.459380333 Hartree
64	RY*(2)C3 s(3.33%)p28.75(95.60%)d0.32(1.07%)	0.002603933	1.140201741 Hartree
65	RY*(3)C3 s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.001916076	0.913895955 Hartree
66	RY*(4)C3 s(87.36%)p0.03(2.19%)d0.12(10.44%)	0.000482485	1.415842605 Hartree
67	RY*(5)C3 s(7.05%)p0.28(1.99%)d12.89(90.95%)	0.000108112	2.636114749 Hartree
68	RY*(6)C3 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000108077	2.308766578 Hartree
69	RY*(7)C3 s(8.94%)p0.28(2.53%)d9.90(88.53%)	0.000061680	2.852210750 Hartree
70	RY*(8)C3 s(0.00%)p1.00(0.18%)d99.99(99.82%)	0.000009681	2.158230355 Hartree
71	RY*(9)C3 s(92.99%)p0.00(0.29%)d0.07(6.73%)	0.000018210	4.524999559 Hartree
72	RY*(10)C3 s(0.11%)p0.49(0.05%)d99.99(99.84%)	0.000014658	2.688139435 Hartree
73	RY*(1)C4 s(10.19%)p8.81(89.76%)d0.01(0.05%)	0.017710632	1.051579078 Hartree
74	RY*(2)C4 s(2.12%)p37.84(80.27%)d8.30(17.61%)	0.006098410	1.443182947 Hartree
75	RY*(3)C4 s(0.00%)p1.00(5.33%)d17.77(94.67%)	0.004660001	2.436255684 Hartree
76	RY*(4)C4 s(1.80%)p10.61(19.12%)d43.88(79.07%)	0.002041364	2.627207510 Hartree
77	RY*(5)C4 s(0.00%)p1.00(75.60%)d0.32(24.40%)	0.001501198	1.208531540 Hartree
78	RY*(6)C4 s(68.91%)p0.11(7.89%)d0.34(23.20%)	0.000983322	1.847659715 Hartree
79	RY*(7)C4 s(30.45%)p0.09(2.74%)d2.19(66.82%)	0.000214100	3.267937765 Hartree
80	RY*(8)C4 s(83.40%)p0.01(0.52%)d0.19(16.08%)	0.000092894	3.407901249 Hartree
81	RY*(9)C4 s(0.00%)p1.00(19.44%)d4.14(80.56%)	0.000034945	2.008503527 Hartree
82	RY*(10)C4 s(3.22%)p0.01(0.04%)d30.04(96.74%)	0.000009012	2.764532179 Hartree
83	RY*(1)C5 s(0.27%)p99.99(97.95%)d6.55(1.78%)	0.003345857	0.931411509 Hartree
84	RY*(2)C5 s(32.90%)p1.92(63.29%)d0.12(3.82%)	0.000824805	1.087731056 Hartree
85	RY*(3)C5 s(0.00%)p1.00(81.88%)d0.22(18.12%)	0.000437991	1.096467620 Hartree
86	RY*(4)C5 s(20.44%)p1.18(24.18%)d2.71(55.39%)	0.000153799	1.930355434 Hartree
87	RY*(5)C5 s(0.00%)p1.00(11.47%)d7.72(88.53%)	0.000135397	2.258249137 Hartree
88	RY*(6)C5 s(50.15%)p0.21(10.55%)d0.78(39.30%)	0.000030080	2.175234340 Hartree
89	RY*(7)C5 s(95.42%)p0.02(1.92%)d0.03(2.66%)	0.000001888	4.307111504 Hartree
90	RY*(8)C5 s(0.00%)p1.00(6.81%)d13.69(93.19%)	0.000000043	2.094427336 Hartree
91	RY*(9)C5 s(0.30%)p4.32(1.30%)d99.99(98.40%)	0.000009891	2.454955252 Hartree
92	RY*(10)C5 s(0.53%)p2.10(1.11%)d99.99(98.35%)	0.000001358	2.406005319 Hartree
93	RY*(1)H6 s(100.00%)	0.001006476	0.837557757 Hartree
94	RY*(1)H7 s(100.00%)	0.001009194	0.837526292 Hartree
95	RY*(1)H8 s(100.00%)	0.000649936	0.849508876 Hartree
96	RY*(1)O9 s(0.81%)p99.99(97.98%)d1.47(1.20%)	0.003147098	1.625988665 Hartree
97	RY*(2)O9 s(0.00%)p1.00(99.04%)d0.01(0.96%)	0.001360422	1.374410991 Hartree
98	RY*(3)O9 s(75.68%)p0.12(8.75%)d0.21(15.56%)	0.000249394	2.198997159 Hartree
99	RY*(4)O9 s(8.35%)p2.45(20.46%)d8.53(71.19%)	0.000116195	2.356714947 Hartree
100	RY*(5)O9 s(7.15%)p3.78(27.00%)d9.22(65.85%)	0.000075119	2.522456254 Hartree
101	RY*(6)O9 s(25.66%)p1.55(39.81%)d1.35(34.53%)	0.000034659	2.342717252 Hartree
102	RY*(7)O9 s(0.00%)p1.00(0.93%)d99.99(99.07%)	0.000003689	2.167099860 Hartree
103	RY*(8)O9 s(0.00%)p1.00(0.32%)d99.99(99.68%)	0.000002183	2.222250570 Hartree
104	RY*(9)O9 s(80.00%)p0.08(6.27%)d0.17(13.74%)	0.000008168	3.472505845 Hartree
105	RY*(10)O9 s(2.39%)p0.12(0.29%)d40.78(97.32%)	0.000002559	2.250884648 Hartree
106	RY*(1)H10 s(100.00%)	0.001088107	0.822806699 Hartree
107	RY*(1)O11 s(0.00%)p1.00(99.07%)d0.01(0.93%)	0.002909082	1.547087132 Hartree
108	RY*(2)O11 s(0.00%)p1.00(98.67%)d0.01(1.33%)	0.001038585	1.342959272 Hartree
109	RY*(3)O11 s(62.52%)p0.02(0.96%)d0.58(36.52%)	0.000276483	2.599179888 Hartree
110	RY*(4)O11 s(10.28%)p2.47(25.36%)d6.26(64.37%)	0.000084433	2.021011480 Hartree
111	RY*(5)O11 s(21.92%)p1.07(23.55%)d2.49(54.53%)	0.000033476	2.096072304 Hartree
112	RY*(6)O11 s(14.49%)p2.98(43.14%)d2.92(42.37%)	0.000011455	3.055980407 Hartree
113	RY*(7)O11 s(0.00%)p1.00(1.27%)d77.74(98.73%)	0.000001986	2.198415325 Hartree
114	RY*(8)O11 s(0.00%)p1.00(0.37%)d99.99(99.63%)	0.000004193	2.174666649 Hartree
115	RY*(9)O11 s(89.51%)p0.03(3.13%)d0.08(7.36%)	0.000007141	2.939356162 Hartree
116	RY*(10)O11 s(1.33%)p4.02(5.35%)d70.06(93.32%)	0.000003553	2.274430808 Hartree
117	RY*(1)H12 s(100.00%)	0.001756972	0.843226294 Hartree
118	RY*(1)H13 s(100.00%)	0.000939074	0.865179764 Hartree
119	RY*(1)H14 s(100.00%)	0.000938960	0.865192400 Hartree

Natural Bond Orbitals

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1477, 1478	1.989747411	-0.792744653 Hartree
2	BD(1)C1-H12	1479, 1480	1.992180570	-0.654889191 Hartree
3	BD(1)C1-H13	1481, 1482	1.982618868	-0.654496056 Hartree
4	BD(1)C1-H14	1483, 1484	1.982606645	-0.654477964 Hartree
5	BD(1)C2-C3	1485, 1486	1.985693678	-0.870710254 Hartree
6	BD(1)C2-O11	1487, 1488	1.996303856	-1.249719649 Hartree
7	BD(2)C2-O11	1489, 1490	1.988836680	-0.455914872 Hartree
8	BD(1)C3-C4	1491, 1492	1.985081370	-0.880699838 Hartree
9	BD(1)C3-H10	1493, 1494	1.979631299	-0.638407045 Hartree
10	BD(1)C4-C5	1495, 1496	1.990156795	-0.787745594 Hartree
11	BD(1)C4-O9	1497, 1498	1.995760072	-1.240714738 Hartree
12	BD(2)C4-O9	1499, 1500	1.992739637	-0.453992012 Hartree
13	BD(1)C5-H6	1501, 1502	1.984622197	-0.658502232 Hartree
14	BD(1)C5-H7	1503, 1504	1.984652971	-0.658518968 Hartree
15	BD(1)C5-H8	1505, 1506	1.992570909	-0.666721253 Hartree
16	CR(1)C1	1507	1.999378595	-11.057236193 Hartree
17	CR(1)C2	1508	1.999193074	-11.143662566 Hartree
18	CR(1)C3	1509	1.998902874	-11.003704505 Hartree
19	CR(1)C4	1510	1.999158047	-11.141808910 Hartree
20	CR(1)C5	1511	1.999391171	-11.065658315 Hartree
21	CR(1)O9	1512	1.999797265	-20.214702574 Hartree
22	CR(1)O11	1513	1.999803041	-20.221590780 Hartree
23	LP(1)C3	1514	1.411924017	-0.110345106 Hartree
24	LP(1)O9	1515	1.978770423	-0.890631919 Hartree
25	LP(2)O9	1516	1.929742457	-0.380118756 Hartree
26	LP(1)O11	1517	1.978782313	-0.895293233 Hartree
27	LP(2)O11	1518	1.937906520	-0.389614834 Hartree
28	RY*(1)C1	1519	0.002779891	1.059346576 Hartree
29	RY*(2)C1	1520	0.000757888	1.025596168 Hartree
30	RY*(3)C1	1521	0.000276090	1.678521886 Hartree
31	RY*(4)C1	1522	0.000172947	1.834178707 Hartree
32	RY*(5)C1	1523	0.000087265	2.529340857 Hartree
33	RY*(6)C1	1524	0.000029240	2.247744581 Hartree
34	RY*(7)C1	1525	0.000018983	2.371427159 Hartree
35	RY*(8)C1	1526	0.000002901	4.229942831 Hartree
36	RY*(9)C1	1527	0.000002266	1.553639445 Hartree
37	RY*(10)C1	1528	0.000002201	2.437645405 Hartree
38	RY*(1)C2	1529	0.017423029	1.027876481 Hartree
39	RY*(2)C2	1530	0.006147112	1.420750290 Hartree
40	RY*(3)C2	1531	0.004333084	2.252625556 Hartree
41	RY*(4)C2	1532	0.002019641	2.550840109 Hartree
42	RY*(5)C2	1533	0.001207688	1.411418138 Hartree
43	RY*(6)C2	1534	0.001066039	1.818012276 Hartree
44	RY*(7)C2	1535	0.000202452	2.414656692 Hartree
45	RY*(8)C2	1536	0.000072328	4.271529442 Hartree
46	RY*(9)C2	1537	0.000000313	1.991386332 Hartree
47	RY*(10)C2	1538	0.000007557	2.765999435 Hartree
48	RY*(1)C3	1539	0.005242520	1.459380333 Hartree
49	RY*(2)C3	1540	0.002603933	1.140201741 Hartree
50	RY*(3)C3	1541	0.001916076	0.913895955 Hartree
51	RY*(4)C3	1542	0.000482485	1.415842605 Hartree
52	RY*(5)C3	1543	0.000108112	2.636114749 Hartree
53	RY*(6)C3	1544	0.000108077	2.308766578 Hartree
54	RY*(7)C3	1545	0.000061680	2.852210750 Hartree
55	RY*(8)C3	1546	0.000009681	2.158230355 Hartree
56	RY*(9)C3	1547	0.000018210	4.524999559 Hartree
57	RY*(10)C3	1548	0.000014658	2.688139435 Hartree
58	RY*(1)C4	1549	0.017710632	1.051579078 Hartree
59	RY*(2)C4	1550	0.006098410	1.443182947 Hartree
60	RY*(3)C4	1551	0.004660001	2.436255684 Hartree
61	RY*(4)C4	1552	0.002041364	2.627207510 Hartree
62	RY*(5)C4	1553	0.001501198	1.208531540 Hartree
63	RY*(6)C4	1554	0.000983322	1.847659715 Hartree
64	RY*(7)C4	1555	0.000214100	3.267937765 Hartree
65	RY*(8)C4	1556	0.000092894	3.407901249 Hartree
66	RY*(9)C4	1557	0.000034945	2.008503527 Hartree
67	RY*(10)C4	1558	0.000009012	2.764532179 Hartree
68	RY*(1)C5	1559	0.003345857	0.931411509 Hartree
69	RY*(2)C5	1560	0.000824805	1.087731056 Hartree
70	RY*(3)C5	1561	0.000437991	1.096467620 Hartree
71	RY*(4)C5	1562	0.000153799	1.930355434 Hartree
72	RY*(5)C5	1563	0.000135397	2.258249137 Hartree
73	RY*(6)C5	1564	0.000030080	2.175234340 Hartree
74	RY*(7)C5	1565	0.000001888	4.307111504 Hartree
75	RY*(8)C5	1566	0.000000043	2.094427336 Hartree
76	RY*(9)C5	1567	0.000009891	2.454955252 Hartree
77	RY*(10)C5	1568	0.000001358	2.406005319 Hartree
78	RY*(1)H6	1569	0.001006476	0.837557757 Hartree
79	RY*(1)H7	1570	0.001009194	0.837526292 Hartree
80	RY*(1)H8	1571	0.000649936	0.849508876 Hartree
81	RY*(1)O9	1572	0.003147098	1.625988665 Hartree
82	RY*(2)O9	1573	0.001360422	1.374410991 Hartree
83	RY*(3)O9	1574	0.000249394	2.198997159 Hartree
84	RY*(4)O9	1575	0.000116195	2.356714947 Hartree
85	RY*(5)O9	1576	0.000075119	2.522456254 Hartree
86	RY*(6)O9	1577	0.000034659	2.342717252 Hartree
87	RY*(7)O9	1578	0.000003689	2.167099860 Hartree
88	RY*(8)O9	1579	0.000002183	2.222250570 Hartree
89	RY*(9)O9	1580	0.000008168	3.472505845 Hartree
90	RY*(10)O9	1581	0.000002559	2.250884648 Hartree
91	RY*(1)H10	1582	0.001088107	0.822806699 Hartree
92	RY*(1)O11	1583	0.002909082	1.547087132 Hartree
93	RY*(2)O11	1584	0.001038585	1.342959272 Hartree
94	RY*(3)O11	1585	0.000276483	2.599179888 Hartree
95	RY*(4)O11	1586	0.000084433	2.021011480 Hartree
96	RY*(5)O11	1587	0.000033476	2.096072304 Hartree
97	RY*(6)O11	1588	0.000011455	3.055980407 Hartree
98	RY*(7)O11	1589	0.000001986	2.198415325 Hartree
99	RY*(8)O11	1590	0.000004193	2.174666649 Hartree
100	RY*(9)O11	1591	0.000007141	2.939356162 Hartree
101	RY*(10)O11	1592	0.000003553	2.274430808 Hartree
102	RY*(1)H12	1593	0.001756972	0.843226294 Hartree
103	RY*(1)H13	1594	0.000939074	0.865179764 Hartree
104	RY*(1)H14	1595	0.000938960	0.865192400 Hartree
105	BD*(1)C1-C2		0.040499371	0.681937825 Hartree
106	BD*(1)C1-H12		0.006410267	0.733860157 Hartree
107	BD*(1)C1-H13		0.005537550	0.728775368 Hartree
108	BD*(1)C1-H14		0.005536290	0.728719740 Hartree
109	BD*(1)C2-C3		0.034758331	0.863242114 Hartree
110	BD*(1)C2-O11		0.009596710	0.873816481 Hartree
111	BD*(2)C2-O11		0.282424641	0.215636513 Hartree
112	BD*(1)C3-C4		0.036239714	0.879002815 Hartree
113	BD*(1)C3-H10		0.010240956	0.774858432 Hartree
114	BD*(1)C4-C5		0.039171658	0.670124556 Hartree
115	BD*(1)C4-O9		0.012817776	0.865339091 Hartree
116	BD*(2)C4-O9		0.343326381	0.203674356 Hartree
117	BD*(1)C5-H6		0.005003163	0.716120023 Hartree
118	BD*(1)C5-H7		0.005003234	0.716192308 Hartree
119	BD*(1)C5-H8		0.005261266	0.730927166 Hartree

Quote