WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H14O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-312.294966436 Hartree
Dipole Moment	1.4788 Debye
Server	batch (390274)
CPU time	88.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.454433
2	C	-0.250018
3	C	0.313485
4	C	-0.247227
5	C	-0.469395
6	H	0.150313
7	H	0.139089
8	H	0.144700
9	H	0.125767
10	H	0.138590
11	C	-0.478657
12	H	0.133860
13	H	0.159539
14	H	0.142523
15	O	-0.644978
16	H	0.387675
17	H	0.125550
18	H	0.139973
19	H	0.137973
20	H	0.137832
21	H	0.167836

Molecular Orbitals

Display Range		- / 133
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13430 Hartree
2	-	2	-10.23472 Hartree
3	-	2	-10.17721 Hartree
4	-	2	-10.17679 Hartree
5	-	2	-10.17363 Hartree
6	-	2	-10.17339 Hartree
7	-	2	-10.16408 Hartree
8	-	2	-1.00829 Hartree
9	-	2	-0.79416 Hartree
10	-	2	-0.74829 Hartree
11	-	2	-0.70871 Hartree
12	-	2	-0.65680 Hartree
13	-	2	-0.59734 Hartree
14	-	2	-0.55352 Hartree
15	-	2	-0.48741 Hartree
16	-	2	-0.46195 Hartree
17	-	2	-0.44112 Hartree
18	-	2	-0.42602 Hartree
19	-	2	-0.41275 Hartree
20	-	2	-0.39723 Hartree
21	-	2	-0.38922 Hartree
22	-	2	-0.37532 Hartree
23	-	2	-0.35808 Hartree
24	-	2	-0.34442 Hartree
25	-	2	-0.33603 Hartree
26	-	2	-0.33239 Hartree
27	-	2	-0.32609 Hartree
28	-	2	-0.30197 Hartree
29	-	2	-0.25786 Hartree
30	-	0	0.06516 Hartree
31	-	0	0.10964 Hartree
32	-	0	0.11894 Hartree
33	-	0	0.13044 Hartree
34	-	0	0.13331 Hartree
35	-	0	0.15021 Hartree
36	-	0	0.15995 Hartree
37	-	0	0.16771 Hartree
38	-	0	0.17647 Hartree
39	-	0	0.18216 Hartree
40	-	0	0.18768 Hartree
41	-	0	0.21218 Hartree
42	-	0	0.21364 Hartree
43	-	0	0.23074 Hartree
44	-	0	0.23422 Hartree
45	-	0	0.24285 Hartree
46	-	0	0.25580 Hartree
47	-	0	0.26541 Hartree
48	-	0	0.28215 Hartree
49	-	0	0.29289 Hartree
50	-	0	0.49038 Hartree
51	-	0	0.50751 Hartree
52	-	0	0.54277 Hartree
53	-	0	0.55021 Hartree
54	-	0	0.55830 Hartree
55	-	0	0.58176 Hartree
56	-	0	0.58592 Hartree
57	-	0	0.60895 Hartree
58	-	0	0.62306 Hartree
59	-	0	0.65003 Hartree
60	-	0	0.67758 Hartree
61	-	0	0.69327 Hartree
62	-	0	0.74387 Hartree
63	-	0	0.78761 Hartree
64	-	0	0.79438 Hartree
65	-	0	0.81844 Hartree
66	-	0	0.83631 Hartree
67	-	0	0.84126 Hartree
68	-	0	0.86489 Hartree
69	-	0	0.88209 Hartree
70	-	0	0.90108 Hartree
71	-	0	0.90717 Hartree
72	-	0	0.91475 Hartree
73	-	0	0.92676 Hartree
74	-	0	0.92832 Hartree
75	-	0	0.94542 Hartree
76	-	0	0.96000 Hartree
77	-	0	0.97187 Hartree
78	-	0	0.98453 Hartree
79	-	0	0.99294 Hartree
80	-	0	1.01599 Hartree
81	-	0	1.02175 Hartree
82	-	0	1.03468 Hartree
83	-	0	1.06234 Hartree
84	-	0	1.12517 Hartree
85	-	0	1.22804 Hartree
86	-	0	1.24665 Hartree
87	-	0	1.35321 Hartree
88	-	0	1.38357 Hartree
89	-	0	1.40008 Hartree
90	-	0	1.46533 Hartree
91	-	0	1.57440 Hartree
92	-	0	1.61123 Hartree
93	-	0	1.64742 Hartree
94	-	0	1.68581 Hartree
95	-	0	1.72162 Hartree
96	-	0	1.72317 Hartree
97	-	0	1.79721 Hartree
98	-	0	1.84702 Hartree
99	-	0	1.88737 Hartree
100	-	0	1.89571 Hartree
101	-	0	1.92827 Hartree
102	-	0	1.94430 Hartree
103	-	0	1.96994 Hartree
104	-	0	1.98794 Hartree
105	-	0	1.99616 Hartree
106	-	0	2.00793 Hartree
107	-	0	2.10016 Hartree
108	-	0	2.12882 Hartree
109	-	0	2.18579 Hartree
110	-	0	2.22046 Hartree
111	-	0	2.25799 Hartree
112	-	0	2.27127 Hartree
113	-	0	2.29664 Hartree
114	-	0	2.31653 Hartree
115	-	0	2.32258 Hartree
116	-	0	2.34985 Hartree
117	-	0	2.38578 Hartree
118	-	0	2.43905 Hartree
119	-	0	2.45814 Hartree
120	-	0	2.49538 Hartree
121	-	0	2.59824 Hartree
122	-	0	2.62949 Hartree
123	-	0	2.73289 Hartree
124	-	0	2.76101 Hartree
125	-	0	2.80870 Hartree
126	-	0	2.95293 Hartree
127	-	0	3.80913 Hartree
128	-	0	4.13806 Hartree
129	-	0	4.21802 Hartree
130	-	0	4.29049 Hartree
131	-	0	4.43967 Hartree
132	-	0	4.45320 Hartree
133	-	0	4.66522 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.68292
2	C	-0.47234
3	C	0.29279
4	C	-0.48157
5	C	-0.68679
6	H	0.24196
7	H	0.22233
8	H	0.22435
9	H	0.23283
10	H	0.23984
11	C	-0.71007
12	H	0.22580
13	H	0.24215
14	H	0.23607
15	O	-0.76740
16	H	0.47105
17	H	0.23247
18	H	0.24076
19	H	0.23349
20	H	0.22197
21	H	0.24322

Natural Atomic Orbitals

Display Range		- / 133
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994505	-10.164046110 Hartree
2	C1 Val(2s)	1.104460109	-0.169367223 Hartree
3	C1 Ryd(3s)	0.000287668	1.293856965 Hartree
4	C1 Ryd(4s)	0.000026246	4.266249297 Hartree
5	C1 Val(2p)	1.117055088	-0.045000799 Hartree
6	C1 Ryd(3p)	0.001629938	0.640573305 Hartree
7	C1 Val(2p)	1.212458640	-0.062252224 Hartree
8	C1 Ryd(3p)	0.001513061	0.680489548 Hartree
9	C1 Val(2p)	1.240130303	-0.064496166 Hartree
10	C1 Ryd(3p)	0.001238214	0.663675718 Hartree
11	C1 Ryd(3d)	0.001051189	2.166117822 Hartree
12	C1 Ryd(3d)	0.000293734	1.920896398 Hartree
13	C1 Ryd(3d)	0.000816491	2.015017038 Hartree
14	C1 Ryd(3d)	0.000629310	2.025270095 Hartree
15	C1 Ryd(3d)	0.001332848	2.187835310 Hartree
16	C2 Cor(1s)	1.999994256	-10.173581926 Hartree
17	C2 Val(2s)	1.038573489	-0.151095446 Hartree
18	C2 Ryd(3s)	0.001099778	1.442626382 Hartree
19	C2 Ryd(4s)	0.000040878	4.337899284 Hartree
20	C2 Val(2p)	1.034158712	-0.034353397 Hartree
21	C2 Ryd(3p)	0.001716006	0.716165920 Hartree
22	C2 Val(2p)	1.171014851	-0.062642532 Hartree
23	C2 Ryd(3p)	0.002112338	0.722277468 Hartree
24	C2 Val(2p)	1.215672929	-0.066913228 Hartree
25	C2 Ryd(3p)	0.003748109	0.846685303 Hartree
26	C2 Ryd(3d)	0.000729379	2.168368386 Hartree
27	C2 Ryd(3d)	0.000346160	2.010932301 Hartree
28	C2 Ryd(3d)	0.000658866	2.019471600 Hartree
29	C2 Ryd(3d)	0.000986278	2.146820875 Hartree
30	C2 Ryd(3d)	0.001486899	2.210535133 Hartree
31	C3 Cor(1s)	1.999993630	-10.234668902 Hartree
32	C3 Val(2s)	0.893288131	-0.121736239 Hartree
33	C3 Ryd(3s)	0.001090837	1.493847515 Hartree
34	C3 Ryd(4s)	0.000073314	4.463008185 Hartree
35	C3 Val(2p)	1.040847457	-0.050013986 Hartree
36	C3 Ryd(3p)	0.003642455	0.895679432 Hartree
37	C3 Val(2p)	1.034467969	-0.045331204 Hartree
38	C3 Ryd(3p)	0.003396982	0.875505100 Hartree
39	C3 Val(2p)	0.717868403	-0.019791070 Hartree
40	C3 Ryd(3p)	0.006295038	0.872097095 Hartree
41	C3 Ryd(3d)	0.000874942	2.241944041 Hartree
42	C3 Ryd(3d)	0.001192674	2.089302734 Hartree
43	C3 Ryd(3d)	0.001345497	2.126172304 Hartree
44	C3 Ryd(3d)	0.000816724	2.207351397 Hartree
45	C3 Ryd(3d)	0.002015444	2.383150424 Hartree
46	C4 Cor(1s)	1.999994303	-10.176776430 Hartree
47	C4 Val(2s)	1.043199475	-0.156483610 Hartree
48	C4 Ryd(3s)	0.001066006	1.443154049 Hartree
49	C4 Ryd(4s)	0.000037809	4.320833638 Hartree
50	C4 Val(2p)	1.035794084	-0.038458850 Hartree
51	C4 Ryd(3p)	0.001833452	0.710676154 Hartree
52	C4 Val(2p)	1.182239549	-0.068287152 Hartree
53	C4 Ryd(3p)	0.002513106	0.744768944 Hartree
54	C4 Val(2p)	1.207577296	-0.070541317 Hartree
55	C4 Ryd(3p)	0.003129892	0.817829892 Hartree
56	C4 Ryd(3d)	0.000670074	2.134094134 Hartree
57	C4 Ryd(3d)	0.000378877	2.038628796 Hartree
58	C4 Ryd(3d)	0.000446429	1.969885446 Hartree
59	C4 Ryd(3d)	0.001085882	2.166501523 Hartree
60	C4 Ryd(3d)	0.001607770	2.216421158 Hartree
61	C5 Cor(1s)	1.999994538	-10.177144011 Hartree
62	C5 Val(2s)	1.104926552	-0.182851318 Hartree
63	C5 Ryd(3s)	0.000269221	1.282167058 Hartree
64	C5 Ryd(4s)	0.000026268	4.249738983 Hartree
65	C5 Val(2p)	1.129658435	-0.059363582 Hartree
66	C5 Ryd(3p)	0.001742494	0.623977066 Hartree
67	C5 Val(2p)	1.221596547	-0.076101533 Hartree
68	C5 Ryd(3p)	0.001552338	0.661996349 Hartree
69	C5 Val(2p)	1.221721014	-0.076730800 Hartree
70	C5 Ryd(3p)	0.001162689	0.653374520 Hartree
71	C5 Ryd(3d)	0.000918549	2.109241046 Hartree
72	C5 Ryd(3d)	0.000376644	1.944808683 Hartree
73	C5 Ryd(3d)	0.000494929	1.929820959 Hartree
74	C5 Ryd(3d)	0.000856722	2.066398580 Hartree
75	C5 Ryd(3d)	0.001492583	2.192614239 Hartree
76	H6 Val(1s)	0.757327914	0.106462458 Hartree
77	H6 Ryd(2s)	0.000709263	0.655691762 Hartree
78	H7 Val(1s)	0.775646910	0.094443918 Hartree
79	H7 Ryd(2s)	0.002021465	0.689024019 Hartree
80	H8 Val(1s)	0.774758023	0.097759653 Hartree
81	H8 Ryd(2s)	0.000889935	0.702021512 Hartree
82	H9 Val(1s)	0.765652143	0.100660648 Hartree
83	H9 Ryd(2s)	0.001515809	0.687292146 Hartree
84	H10 Val(1s)	0.758313275	0.111906104 Hartree
85	H10 Ryd(2s)	0.001841906	0.697262177 Hartree
86	C11 Cor(1s)	1.999994560	-10.173354525 Hartree
87	C11 Val(2s)	1.105446809	-0.180879851 Hartree
88	C11 Ryd(3s)	0.000482825	1.387486722 Hartree
89	C11 Ryd(4s)	0.000018701	4.164846304 Hartree
90	C11 Val(2p)	1.243915312	-0.082585732 Hartree
91	C11 Ryd(3p)	0.001924682	0.739047388 Hartree
92	C11 Val(2p)	1.125959995	-0.062381015 Hartree
93	C11 Ryd(3p)	0.001587506	0.603626192 Hartree
94	C11 Val(2p)	1.224652379	-0.079301539 Hartree
95	C11 Ryd(3p)	0.001726717	0.675113398 Hartree
96	C11 Ryd(3d)	0.001242836	2.133128310 Hartree
97	C11 Ryd(3d)	0.000467419	1.946195583 Hartree
98	C11 Ryd(3d)	0.000463839	1.995029611 Hartree
99	C11 Ryd(3d)	0.000663281	2.060861146 Hartree
100	C11 Ryd(3d)	0.001524072	2.190460399 Hartree
101	H12 Val(1s)	0.773218564	0.091946523 Hartree
102	H12 Ryd(2s)	0.000983782	0.714926132 Hartree
103	H13 Val(1s)	0.756683252	0.110407506 Hartree
104	H13 Ryd(2s)	0.001162979	0.713210422 Hartree
105	H14 Val(1s)	0.762943271	0.097540750 Hartree
106	H14 Ryd(2s)	0.000990355	0.675870524 Hartree
107	O15 Cor(1s)	1.999997738	-19.134262598 Hartree
108	O15 Val(2s)	1.683096796	-0.704484023 Hartree
109	O15 Ryd(3s)	0.001164880	1.796128409 Hartree
110	O15 Ryd(4s)	0.000033319	3.625089729 Hartree
111	O15 Val(2p)	1.765471055	-0.273115705 Hartree
112	O15 Ryd(3p)	0.001642930	1.199059565 Hartree
113	O15 Val(2p)	1.802799208	-0.272429339 Hartree
114	O15 Ryd(3p)	0.001644197	1.155120340 Hartree
115	O15 Val(2p)	1.501391032	-0.260049884 Hartree
116	O15 Ryd(3p)	0.001833040	1.122754079 Hartree
117	O15 Ryd(3d)	0.002596704	2.190336557 Hartree
118	O15 Ryd(3d)	0.001214407	2.043414578 Hartree
119	O15 Ryd(3d)	0.001097754	2.046473752 Hartree
120	O15 Ryd(3d)	0.001333124	1.822501749 Hartree
121	O15 Ryd(3d)	0.002082914	2.428241997 Hartree
122	H16 Val(1s)	0.527492656	0.153917740 Hartree
123	H16 Ryd(2s)	0.001455554	0.726915350 Hartree
124	H17 Val(1s)	0.766340914	0.104539867 Hartree
125	H17 Ryd(2s)	0.001185429	0.690024304 Hartree
126	H18 Val(1s)	0.757430635	0.115331817 Hartree
127	H18 Ryd(2s)	0.001813637	0.701805442 Hartree
128	H19 Val(1s)	0.765753432	0.111783061 Hartree
129	H19 Ryd(2s)	0.000756403	0.667982316 Hartree
130	H20 Val(1s)	0.777181969	0.106792655 Hartree
131	H20 Ryd(2s)	0.000848864	0.712408982 Hartree
132	H21 Val(1s)	0.755292573	0.127336949 Hartree
133	H21 Ryd(2s)	0.001489762	0.695635011 Hartree

Natural Hybrid Orbitals

Display Range		- / 133
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994505	-10.164046110 Hartree
2	CR(1)C2 s(100.00%)	1.999994256	-10.173581926 Hartree
3	CR(1)C3 s(100.00%)	1.999993630	-10.234668902 Hartree
4	CR(1)C4 s(100.00%)	1.999994303	-10.176776430 Hartree
5	CR(1)C5 s(100.00%)	1.999994538	-10.177144011 Hartree
6	CR(1)C11 s(100.00%)	1.999994560	-10.173354525 Hartree
7	CR(1)O15 s(100.00%)	1.999997738	-19.134262598 Hartree
8	LP(1)O15 s(48.35%)p1.07(51.58%)d0.00(0.06%)	1.978044718	-0.493938892 Hartree
9	LP(2)O15 s(0.31%)p99.99(99.59%)d0.33(0.10%)	1.955876708	-0.278238344 Hartree
10	BD(1)C1(C2) 1s(28.36%)p2.52(71.59%)d0.00(0.05%)	0.985567387	-0.041351613 Hartree
11	BD(1)C2(C1) 2s(27.60%)p2.62(72.36%)d0.00(0.05%)	1.011902203	-0.051359824 Hartree
12	BD(1)C1(H19) 1s(23.76%)p3.21(76.15%)d0.00(0.09%)	1.227878896	-0.093737170 Hartree
13	BD(1)H19(C1) 19s(100.00%)	0.765753399	0.111903599 Hartree
14	BD(1)C1(H20) 1s(23.75%)p3.21(76.16%)d0.00(0.09%)	1.221594709	-0.094787930 Hartree
15	BD(1)H20(C1) 20s(100.00%)	0.777181448	0.107271523 Hartree
16	BD(1)C1(H21) 1s(24.12%)p3.14(75.80%)d0.00(0.08%)	1.243745624	-0.094353574 Hartree
17	BD(1)H21(C1) 21s(100.00%)	0.755289165	0.128588921 Hartree
18	BD(1)C2(C3) 2s(27.66%)p2.61(72.28%)d0.00(0.06%)	0.992900242	-0.053429428 Hartree
19	BD(1)C3(C2) 3s(27.10%)p2.69(72.84%)d0.00(0.06%)	1.011139446	-0.063079435 Hartree
20	BD(1)C2(H17) 2s(22.32%)p3.48(77.58%)d0.00(0.09%)	1.223953681	-0.097476765 Hartree
21	BD(1)H17(C2) 17s(100.00%)	0.766339671	0.105282667 Hartree
22	BD(1)C2(H18) 2s(22.41%)p3.46(77.50%)d0.00(0.09%)	1.235250663	-0.096707924 Hartree
23	BD(1)H18(C2) 18s(100.00%)	0.757425130	0.116917817 Hartree
24	BD(1)C3(C4) 3s(27.34%)p2.66(72.60%)d0.00(0.06%)	1.006814541	-0.065366973 Hartree
25	BD(1)C4(C3) 4s(27.79%)p2.60(72.16%)d0.00(0.05%)	1.011680666	-0.060028206 Hartree
26	BD(1)C3(C11) 3s(27.08%)p2.69(72.87%)d0.00(0.06%)	1.002357928	-0.069941979 Hartree
27	BD(1)C11(C3) 11s(28.85%)p2.46(71.09%)d0.00(0.06%)	1.013818347	-0.065491880 Hartree
28	BD(1)C3(O15) 3s(18.46%)p4.41(81.36%)d0.01(0.19%)	0.670013198	-0.025947797 Hartree
29	BD(1)O15(C3) 15s(31.53%)p2.17(68.33%)d0.00(0.13%)	1.360264094	-0.375243966 Hartree
30	BD(1)C4(C5) 4s(27.16%)p2.68(72.79%)d0.00(0.05%)	1.001333186	-0.055958422 Hartree
31	BD(1)C5(C4) 5s(28.65%)p2.49(71.30%)d0.00(0.05%)	0.996477854	-0.055533842 Hartree
32	BD(1)C4(H9) 4s(22.49%)p3.44(77.42%)d0.00(0.09%)	1.225660898	-0.102175508 Hartree
33	BD(1)H9(C4) 9s(100.00%)	0.765648564	0.101922344 Hartree
34	BD(1)C4(H10) 4s(22.55%)p3.43(77.37%)d0.00(0.09%)	1.234738164	-0.100104937 Hartree
35	BD(1)H10(C4) 10s(100.00%)	0.758308378	0.113399952 Hartree
36	BD(1)C5(H6) 5s(23.89%)p3.18(76.03%)d0.00(0.08%)	1.236574747	-0.107024119 Hartree
37	BD(1)H6(C5) 6s(100.00%)	0.757327858	0.106623232 Hartree
38	BD(1)C5(H7) 5s(23.60%)p3.23(76.31%)d0.00(0.09%)	1.224642677	-0.108264993 Hartree
39	BD(1)H7(C5) 7s(100.00%)	0.775641702	0.095951623 Hartree
40	BD(1)C5(H8) 5s(23.84%)p3.19(76.08%)d0.00(0.09%)	1.224964505	-0.107808660 Hartree
41	BD(1)H8(C5) 8s(100.00%)	0.774757182	0.098367914 Hartree
42	BD(1)C11(H12) 11s(23.44%)p3.26(76.47%)d0.00(0.09%)	1.222095224	-0.108537082 Hartree
43	BD(1)H12(C11) 12s(100.00%)	0.773218147	0.092372008 Hartree
44	BD(1)C11(H13) 11s(24.01%)p3.16(75.91%)d0.00(0.09%)	1.238666858	-0.106872595 Hartree
45	BD(1)H13(C11) 13s(100.00%)	0.756682681	0.110919614 Hartree
46	BD(1)C11(H14) 11s(23.64%)p3.23(76.27%)d0.00(0.09%)	1.230473338	-0.109655250 Hartree
47	BD(1)H14(C11) 14s(100.00%)	0.762942446	0.098148955 Hartree
48	BD(1)O15(H16) 15s(19.78%)p4.05(80.02%)d0.01(0.20%)	1.469551426	-0.364105243 Hartree
49	BD(1)H16(O15) 16s(100.00%)	0.527484706	0.156541069 Hartree
50	RY(1)C1 s(2.90%)p31.41(91.20%)d2.03(5.90%)	0.002291704	0.873059492 Hartree
51	RY(2)C1 s(0.00%)p1.00(82.57%)d0.21(17.43%)	0.001444895	0.954259647 Hartree
52	RY(3)C1 s(12.11%)p5.34(64.64%)d1.92(23.25%)	0.000212030	1.020019873 Hartree
53	RY(4)C1 s(53.31%)p0.51(27.05%)d0.37(19.64%)	0.000133898	1.595271956 Hartree
54	RY(5)C1 s(18.17%)p0.70(12.63%)d3.81(69.20%)	0.000027833	1.857372815 Hartree
55	RY(6)C1 s(5.27%)p1.96(10.32%)d16.02(84.41%)	0.000013251	1.825319013 Hartree
56	RY(7)C1 s(30.77%)p0.21(6.53%)d2.04(62.70%)	0.000005363	2.475932712 Hartree
57	RY(8)C1 s(15.49%)p0.17(2.56%)d5.29(81.96%)	0.000005574	1.907281796 Hartree
58	RY(9)C1 s(58.13%)p0.04(2.07%)d0.68(39.80%)	0.000000969	3.219263810 Hartree
59	RY(10)C1 s(3.87%)p0.19(0.73%)d24.68(95.40%)	0.000000705	2.115314256 Hartree
60	RY(1)C2 s(0.09%)p99.99(94.69%)d59.73(5.23%)	0.004118338	1.026328130 Hartree
61	RY(2)C2 s(3.46%)p25.02(86.58%)d2.88(9.96%)	0.002237480	0.947262463 Hartree
62	RY(3)C2 s(22.95%)p2.65(60.78%)d0.71(16.27%)	0.000943883	1.166544445 Hartree
63	RY(4)C2 s(68.01%)p0.23(15.65%)d0.24(16.34%)	0.000607651	1.460441115 Hartree
64	RY(5)C2 s(0.54%)p2.78(1.50%)d99.99(97.97%)	0.000204604	1.933982606 Hartree
65	RY(6)C2 s(3.54%)p5.08(18.00%)d22.14(78.45%)	0.000124361	1.919664784 Hartree
66	RY(7)C2 s(20.14%)p0.33(6.59%)d3.64(73.27%)	0.000050931	2.508035665 Hartree
67	RY(8)C2 s(12.81%)p0.95(12.16%)d5.86(75.03%)	0.000026287	2.202679940 Hartree
68	RY(9)C2 s(3.36%)p0.17(0.58%)d28.58(96.06%)	0.000019446	2.067987520 Hartree
69	RY(10)C2 s(65.10%)p0.06(3.75%)d0.48(31.15%)	0.000004902	3.372825319 Hartree
70	RY(1)C3 s(8.31%)p10.80(89.82%)d0.22(1.86%)	0.006853890	0.947668740 Hartree
71	RY(2)C3 s(0.37%)p99.99(91.19%)d22.85(8.44%)	0.003673611	0.980233935 Hartree
72	RY(3)C3 s(2.25%)p41.01(92.24%)d2.45(5.51%)	0.002455392	0.985575601 Hartree
73	RY(4)C3 s(0.12%)p60.88(7.30%)d99.99(92.58%)	0.001281360	2.134362373 Hartree
74	RY(5)C3 s(0.06%)p54.08(3.37%)d99.99(96.57%)	0.000926228	2.216730558 Hartree
75	RY(6)C3 s(4.79%)p0.30(1.44%)d19.56(93.76%)	0.000782565	2.226204772 Hartree
76	RY(7)C3 s(0.45%)p4.81(2.14%)d99.99(97.41%)	0.000407586	2.090189590 Hartree
77	RY(8)C3 s(0.37%)p8.04(3.01%)d99.99(96.61%)	0.000359520	2.103595768 Hartree
78	RY(9)C3 s(89.81%)p0.07(6.36%)d0.04(3.82%)	0.000119874	2.733150119 Hartree
79	RY(10)C3 s(93.48%)p0.04(3.45%)d0.03(3.07%)	0.000030729	3.217810453 Hartree
80	RY(1)C4 s(0.38%)p99.99(94.08%)d14.68(5.55%)	0.003813715	1.032373088 Hartree
81	RY(2)C4 s(6.53%)p13.23(86.44%)d1.08(7.03%)	0.002266831	0.921036369 Hartree
82	RY(3)C4 s(10.69%)p6.83(73.01%)d1.52(16.30%)	0.001049132	1.031679228 Hartree
83	RY(4)C4 s(74.34%)p0.14(10.63%)d0.20(15.03%)	0.000541099	1.503592987 Hartree
84	RY(5)C4 s(0.10%)p7.47(0.73%)d99.99(99.18%)	0.000207872	1.917256402 Hartree
85	RY(6)C4 s(0.97%)p8.91(8.63%)d93.40(90.40%)	0.000191247	2.058628884 Hartree
86	RY(7)C4 s(4.86%)p3.13(15.18%)d16.47(79.96%)	0.000049500	1.907862558 Hartree
87	RY(8)C4 s(36.40%)p0.21(7.71%)d1.54(55.89%)	0.000036409	2.829435935 Hartree
88	RY(9)C4 s(12.40%)p0.09(1.07%)d6.97(86.52%)	0.000009718	2.186829983 Hartree
89	RY(10)C4 s(53.34%)p0.05(2.80%)d0.82(43.86%)	0.000001263	3.158594446 Hartree
90	RY(1)C5 s(2.27%)p40.43(91.75%)d2.63(5.98%)	0.002395073	0.836863802 Hartree
91	RY(2)C5 s(0.00%)p1.00(79.23%)d0.26(20.76%)	0.001329834	0.997367860 Hartree
92	RY(3)C5 s(4.44%)p17.35(76.97%)d4.19(18.59%)	0.000186946	0.874616242 Hartree
93	RY(4)C5 s(55.20%)p0.29(15.80%)d0.53(28.99%)	0.000171318	1.620317201 Hartree
94	RY(5)C5 s(29.88%)p0.40(11.88%)d1.95(58.24%)	0.000031979	1.862908160 Hartree
95	RY(6)C5 s(16.05%)p0.69(11.02%)d4.54(72.94%)	0.000007997	1.999223688 Hartree
96	RY(7)C5 s(33.43%)p0.29(9.54%)d1.71(57.03%)	0.000005212	2.324984443 Hartree
97	RY(8)C5 s(40.57%)p0.05(1.86%)d1.42(57.56%)	0.000004509	2.814108099 Hartree
98	RY(9)C5 s(17.28%)p0.08(1.45%)d4.70(81.27%)	0.000002139	2.478195589 Hartree
99	RY(10)C5 s(0.89%)p0.88(0.78%)d99.99(98.32%)	0.000000194	1.889136780 Hartree
100	RY(1)H6 s(100.00%)	0.000709320	0.655530988 Hartree
101	RY(1)H7 s(100.00%)	0.002026674	0.687516314 Hartree
102	RY(1)H8 s(100.00%)	0.000890776	0.701413251 Hartree
103	RY(1)H9 s(100.00%)	0.001519387	0.686030450 Hartree
104	RY(1)H10 s(100.00%)	0.001846803	0.695768329 Hartree
105	RY(1)C11 s(7.01%)p12.81(89.74%)d0.46(3.25%)	0.002136974	0.840568966 Hartree
106	RY(2)C11 s(2.91%)p30.18(87.79%)d3.20(9.30%)	0.002021663	0.916525276 Hartree
107	RY(3)C11 s(49.47%)p0.95(47.09%)d0.07(3.44%)	0.000499361	1.026191285 Hartree
108	RY(4)C11 s(0.58%)p11.82(6.85%)d99.99(92.57%)	0.000237371	1.967562091 Hartree
109	RY(5)C11 s(40.59%)p1.34(54.46%)d0.12(4.95%)	0.000072263	1.160583031 Hartree
110	RY(6)C11 s(0.64%)p16.43(10.53%)d99.99(88.82%)	0.000021762	1.942300561 Hartree
111	RY(7)C11 s(6.75%)p0.04(0.27%)d13.77(92.98%)	0.000016371	2.075079242 Hartree
112	RY(8)C11 s(2.71%)p0.19(0.50%)d35.78(96.79%)	0.000010011	2.016938200 Hartree
113	RY(9)C11 s(2.98%)p0.29(0.86%)d32.29(96.16%)	0.000006170	2.147876297 Hartree
114	RY(10)C11 s(86.43%)p0.03(2.17%)d0.13(11.40%)	0.000000660	3.787578774 Hartree
115	RY(1)H12 s(100.00%)	0.000984199	0.714500647 Hartree
116	RY(1)H13 s(100.00%)	0.001163551	0.712698313 Hartree
117	RY(1)H14 s(100.00%)	0.000991180	0.675262319 Hartree
118	RY(1)O15 s(0.09%)p99.99(93.89%)d66.33(6.01%)	0.001774092	1.073661509 Hartree
119	RY(2)O15 s(19.51%)p3.51(68.51%)d0.61(11.98%)	0.001483724	1.306980854 Hartree
120	RY(3)O15 s(56.17%)p0.74(41.81%)d0.04(2.02%)	0.000358142	1.746082125 Hartree
121	RY(4)O15 s(15.54%)p1.46(22.71%)d3.97(61.75%)	0.000018245	1.854856809 Hartree
122	RY(5)O15 s(9.49%)p1.34(12.69%)d8.20(77.81%)	0.000012684	1.921891878 Hartree
123	RY(6)O15 s(5.82%)p1.21(7.04%)d14.98(87.14%)	0.000006758	2.036356937 Hartree
124	RY(7)O15 s(30.07%)p0.83(24.85%)d1.50(45.08%)	0.000004466	2.205663642 Hartree
125	RY(8)O15 s(39.92%)p0.06(2.44%)d1.44(57.64%)	0.000003396	2.743946089 Hartree
126	RY(9)O15 s(5.68%)p1.97(11.17%)d14.64(83.15%)	0.000002185	2.226311338 Hartree
127	RY(10)O15 s(17.74%)p0.87(15.35%)d3.77(66.91%)	0.000000720	2.314817067 Hartree
128	RY(1)H16 s(100.00%)	0.001463504	0.724292021 Hartree
129	RY(1)H17 s(100.00%)	0.001186672	0.689281505 Hartree
130	RY(1)H18 s(100.00%)	0.001819142	0.700219442 Hartree
131	RY(1)H19 s(100.00%)	0.000756435	0.667861778 Hartree
132	RY(1)H20 s(100.00%)	0.000849385	0.711930114 Hartree
133	RY(1)H21 s(100.00%)	0.001493170	0.694383038 Hartree

Natural Bond Orbitals

Display Range		- / 133
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	146	1.999994505	-10.164046110 Hartree
2	CR(1)C2	147	1.999994256	-10.173581926 Hartree
3	CR(1)C3	148	1.999993630	-10.234668902 Hartree
4	CR(1)C4	149	1.999994303	-10.176776430 Hartree
5	CR(1)C5	150	1.999994538	-10.177144011 Hartree
6	CR(1)C11	151	1.999994560	-10.173354525 Hartree
7	CR(1)O15	152	1.999997738	-19.134262598 Hartree
8	LP(1)O15	153	1.978044718	-0.493938892 Hartree
9	LP(2)O15	154	1.955876708	-0.278238344 Hartree
10	BD(1)C1-C2	155, 156	1.990588227	-0.498171435 Hartree
11	BD(1)C1-H19	157, 158	1.989086100	-0.449570116 Hartree
12	BD(1)C1-H20	159, 160	1.991182538	-0.451386750 Hartree
13	BD(1)C1-H21	161, 162	1.990607609	-0.445572630 Hartree
14	BD(1)C2-C3	163, 164	1.972485096	-0.503350865 Hartree
15	BD(1)C2-H17	165, 166	1.978723002	-0.449653536 Hartree
16	BD(1)C2-H18	167, 168	1.979643327	-0.444209389 Hartree
17	BD(1)C3-C4	169, 170	1.978863229	-0.504281920 Hartree
18	BD(1)C3-C11	171, 172	1.984338813	-0.514766524 Hartree
19	BD(1)C3-O15	173, 174	1.990320011	-0.700351745 Hartree
20	BD(1)C4-C5	175, 176	1.990881597	-0.507057310 Hartree
21	BD(1)C4-H9	177, 178	1.978035505	-0.452976153 Hartree
22	BD(1)C4-H10	179, 180	1.980408524	-0.448248277 Hartree
23	BD(1)C5-H6	181, 182	1.989005072	-0.460639827 Hartree
24	BD(1)C5-H7	183, 184	1.990517599	-0.463012731 Hartree
25	BD(1)C5-H8	185, 186	1.991356901	-0.463865889 Hartree
26	BD(1)C11-H12	187, 188	1.988305897	-0.465143379 Hartree
27	BD(1)C11-H13	189, 190	1.988856774	-0.460670575 Hartree
28	BD(1)C11-H14	191, 192	1.985835971	-0.463108315 Hartree
29	BD(1)O15-H16	193, 194	1.988914209	-0.648720012 Hartree
30	BD*(1)C1-C2		0.006881363	0.405459998 Hartree
31	BD*(1)C1-H19		0.004546195	0.467736545 Hartree
32	BD*(1)C1-H20		0.007593619	0.463870343 Hartree
33	BD*(1)C1-H21		0.008427181	0.479807977 Hartree
34	BD*(1)C2-C3		0.031554591	0.386842003 Hartree
35	BD*(1)C2-H17		0.011570350	0.457459438 Hartree
36	BD*(1)C2-H18		0.013032466	0.464419282 Hartree
37	BD*(1)C3-C4		0.039631978	0.378886741 Hartree
38	BD*(1)C3-C11		0.031837461	0.379332665 Hartree
39	BD*(1)C3-O15		0.039957281	0.299159982 Hartree
40	BD*(1)C4-C5		0.006929443	0.395565046 Hartree
41	BD*(1)C4-H9		0.013273958	0.452722989 Hartree
42	BD*(1)C4-H10		0.012638018	0.461543292 Hartree
43	BD*(1)C5-H6		0.004897533	0.460238940 Hartree
44	BD*(1)C5-H7		0.009766779	0.450699361 Hartree
45	BD*(1)C5-H8		0.008364786	0.454425142 Hartree
46	BD*(1)C11-H12		0.007007474	0.448978305 Hartree
47	BD*(1)C11-H13		0.006492765	0.464717595 Hartree
48	BD*(1)C11-H14		0.007579813	0.451602020 Hartree
49	BD*(1)O15-H16		0.008121923	0.441155838 Hartree
50	RY(1)C1	195	0.002291704	0.873059492 Hartree
51	RY(2)C1	196	0.001444895	0.954259647 Hartree
52	RY(3)C1	197	0.000212030	1.020019873 Hartree
53	RY(4)C1	198	0.000133898	1.595271956 Hartree
54	RY(5)C1	199	0.000027833	1.857372815 Hartree
55	RY(6)C1	200	0.000013251	1.825319013 Hartree
56	RY(7)C1	201	0.000005363	2.475932712 Hartree
57	RY(8)C1	202	0.000005574	1.907281796 Hartree
58	RY(9)C1	203	0.000000969	3.219263810 Hartree
59	RY(10)C1	204	0.000000705	2.115314256 Hartree
60	RY(1)C2	205	0.004118338	1.026328130 Hartree
61	RY(2)C2	206	0.002237480	0.947262463 Hartree
62	RY(3)C2	207	0.000943883	1.166544445 Hartree
63	RY(4)C2	208	0.000607651	1.460441115 Hartree
64	RY(5)C2	209	0.000204604	1.933982606 Hartree
65	RY(6)C2	210	0.000124361	1.919664784 Hartree
66	RY(7)C2	211	0.000050931	2.508035665 Hartree
67	RY(8)C2	212	0.000026287	2.202679940 Hartree
68	RY(9)C2	213	0.000019446	2.067987520 Hartree
69	RY(10)C2	214	0.000004902	3.372825319 Hartree
70	RY(1)C3	215	0.006853890	0.947668740 Hartree
71	RY(2)C3	216	0.003673611	0.980233935 Hartree
72	RY(3)C3	217	0.002455392	0.985575601 Hartree
73	RY(4)C3	218	0.001281360	2.134362373 Hartree
74	RY(5)C3	219	0.000926228	2.216730558 Hartree
75	RY(6)C3	220	0.000782565	2.226204772 Hartree
76	RY(7)C3	221	0.000407586	2.090189590 Hartree
77	RY(8)C3	222	0.000359520	2.103595768 Hartree
78	RY(9)C3	223	0.000119874	2.733150119 Hartree
79	RY(10)C3	224	0.000030729	3.217810453 Hartree
80	RY(1)C4	225	0.003813715	1.032373088 Hartree
81	RY(2)C4	226	0.002266831	0.921036369 Hartree
82	RY(3)C4	227	0.001049132	1.031679228 Hartree
83	RY(4)C4	228	0.000541099	1.503592987 Hartree
84	RY(5)C4	229	0.000207872	1.917256402 Hartree
85	RY(6)C4	230	0.000191247	2.058628884 Hartree
86	RY(7)C4	231	0.000049500	1.907862558 Hartree
87	RY(8)C4	232	0.000036409	2.829435935 Hartree
88	RY(9)C4	233	0.000009718	2.186829983 Hartree
89	RY(10)C4	234	0.000001263	3.158594446 Hartree
90	RY(1)C5	235	0.002395073	0.836863802 Hartree
91	RY(2)C5	236	0.001329834	0.997367860 Hartree
92	RY(3)C5	237	0.000186946	0.874616242 Hartree
93	RY(4)C5	238	0.000171318	1.620317201 Hartree
94	RY(5)C5	239	0.000031979	1.862908160 Hartree
95	RY(6)C5	240	0.000007997	1.999223688 Hartree
96	RY(7)C5	241	0.000005212	2.324984443 Hartree
97	RY(8)C5	242	0.000004509	2.814108099 Hartree
98	RY(9)C5	243	0.000002139	2.478195589 Hartree
99	RY(10)C5	244	0.000000194	1.889136780 Hartree
100	RY(1)H6	245	0.000709320	0.655530988 Hartree
101	RY(1)H7	246	0.002026674	0.687516314 Hartree
102	RY(1)H8	247	0.000890776	0.701413251 Hartree
103	RY(1)H9	248	0.001519387	0.686030450 Hartree
104	RY(1)H10	249	0.001846803	0.695768329 Hartree
105	RY(1)C11	250	0.002136974	0.840568966 Hartree
106	RY(2)C11	251	0.002021663	0.916525276 Hartree
107	RY(3)C11	252	0.000499361	1.026191285 Hartree
108	RY(4)C11	253	0.000237371	1.967562091 Hartree
109	RY(5)C11	254	0.000072263	1.160583031 Hartree
110	RY(6)C11	255	0.000021762	1.942300561 Hartree
111	RY(7)C11	256	0.000016371	2.075079242 Hartree
112	RY(8)C11	257	0.000010011	2.016938200 Hartree
113	RY(9)C11	258	0.000006170	2.147876297 Hartree
114	RY(10)C11	259	0.000000660	3.787578774 Hartree
115	RY(1)H12	260	0.000984199	0.714500647 Hartree
116	RY(1)H13	261	0.001163551	0.712698313 Hartree
117	RY(1)H14	262	0.000991180	0.675262319 Hartree
118	RY(1)O15	263	0.001774092	1.073661509 Hartree
119	RY(2)O15	264	0.001483724	1.306980854 Hartree
120	RY(3)O15	265	0.000358142	1.746082125 Hartree
121	RY(4)O15	266	0.000018245	1.854856809 Hartree
122	RY(5)O15	267	0.000012684	1.921891878 Hartree
123	RY(6)O15	268	0.000006758	2.036356937 Hartree
124	RY(7)O15	269	0.000004466	2.205663642 Hartree
125	RY(8)O15	270	0.000003396	2.743946089 Hartree
126	RY(9)O15	271	0.000002185	2.226311338 Hartree
127	RY(10)O15	272	0.000000720	2.314817067 Hartree
128	RY(1)H16	273	0.001463504	0.724292021 Hartree
129	RY(1)H17	274	0.001186672	0.689281505 Hartree
130	RY(1)H18	275	0.001819142	0.700219442 Hartree
131	RY(1)H19	276	0.000756435	0.667861778 Hartree
132	RY(1)H20	277	0.000849385	0.711930114 Hartree
133	RY(1)H21	278	0.001493170	0.694383038 Hartree

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