WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H12
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-197.77111611 Hartree
Dipole Moment	0.0604 Debye
Server	batch (116422)
CPU time	16.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.441627
2	C	-0.059322
3	C	-0.239547
4	C	-0.447956
5	H	0.141442
6	H	0.140322
7	H	0.145459
8	H	0.125536
9	H	0.127348
10	C	-0.443853
11	H	0.143594
12	H	0.139009
13	H	0.136858
14	H	0.118250
15	H	0.138337
16	H	0.138457
17	H	0.137690

Molecular Orbitals

Display Range		- / 99
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18292 Hartree
2	-	2	-10.17481 Hartree
3	-	2	-10.16988 Hartree
4	-	2	-10.16815 Hartree
5	-	2	-10.16804 Hartree
6	-	2	-0.80189 Hartree
7	-	2	-0.72623 Hartree
8	-	2	-0.67622 Hartree
9	-	2	-0.61945 Hartree
10	-	2	-0.55033 Hartree
11	-	2	-0.45917 Hartree
12	-	2	-0.43780 Hartree
13	-	2	-0.42337 Hartree
14	-	2	-0.40513 Hartree
15	-	2	-0.37933 Hartree
16	-	2	-0.37564 Hartree
17	-	2	-0.35469 Hartree
18	-	2	-0.34420 Hartree
19	-	2	-0.31671 Hartree
20	-	2	-0.31473 Hartree
21	-	2	-0.30890 Hartree
22	-	0	0.08640 Hartree
23	-	0	0.12256 Hartree
24	-	0	0.13050 Hartree
25	-	0	0.14219 Hartree
26	-	0	0.15571 Hartree
27	-	0	0.16316 Hartree
28	-	0	0.17215 Hartree
29	-	0	0.17880 Hartree
30	-	0	0.18602 Hartree
31	-	0	0.19402 Hartree
32	-	0	0.21415 Hartree
33	-	0	0.22520 Hartree
34	-	0	0.24059 Hartree
35	-	0	0.25831 Hartree
36	-	0	0.26263 Hartree
37	-	0	0.27699 Hartree
38	-	0	0.49747 Hartree
39	-	0	0.50674 Hartree
40	-	0	0.52237 Hartree
41	-	0	0.52679 Hartree
42	-	0	0.54882 Hartree
43	-	0	0.60720 Hartree
44	-	0	0.62310 Hartree
45	-	0	0.64972 Hartree
46	-	0	0.66698 Hartree
47	-	0	0.72778 Hartree
48	-	0	0.73218 Hartree
49	-	0	0.75633 Hartree
50	-	0	0.80438 Hartree
51	-	0	0.83616 Hartree
52	-	0	0.87157 Hartree
53	-	0	0.88609 Hartree
54	-	0	0.89627 Hartree
55	-	0	0.90752 Hartree
56	-	0	0.91213 Hartree
57	-	0	0.92048 Hartree
58	-	0	0.92838 Hartree
59	-	0	0.94502 Hartree
60	-	0	0.95700 Hartree
61	-	0	0.97320 Hartree
62	-	0	0.98466 Hartree
63	-	0	0.98963 Hartree
64	-	0	1.02302 Hartree
65	-	0	1.04129 Hartree
66	-	0	1.30193 Hartree
67	-	0	1.42156 Hartree
68	-	0	1.43258 Hartree
69	-	0	1.45727 Hartree
70	-	0	1.57797 Hartree
71	-	0	1.62246 Hartree
72	-	0	1.69882 Hartree
73	-	0	1.73599 Hartree
74	-	0	1.80333 Hartree
75	-	0	1.88461 Hartree
76	-	0	1.90085 Hartree
77	-	0	1.92166 Hartree
78	-	0	1.98106 Hartree
79	-	0	2.01024 Hartree
80	-	0	2.01748 Hartree
81	-	0	2.09080 Hartree
82	-	0	2.11663 Hartree
83	-	0	2.16500 Hartree
84	-	0	2.24516 Hartree
85	-	0	2.25751 Hartree
86	-	0	2.29100 Hartree
87	-	0	2.31526 Hartree
88	-	0	2.35373 Hartree
89	-	0	2.43100 Hartree
90	-	0	2.50601 Hartree
91	-	0	2.52247 Hartree
92	-	0	2.65089 Hartree
93	-	0	2.73688 Hartree
94	-	0	2.75793 Hartree
95	-	0	4.12986 Hartree
96	-	0	4.24504 Hartree
97	-	0	4.29157 Hartree
98	-	0	4.41447 Hartree
99	-	0	4.58016 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67238
2	C	-0.25422
3	C	-0.45744
4	C	-0.67537
5	H	0.23359
6	H	0.22397
7	H	0.22472
8	H	0.22496
9	H	0.23045
10	C	-0.67711
11	H	0.22996
12	H	0.23082
13	H	0.22265
14	H	0.23252
15	H	0.23044
16	H	0.22922
17	H	0.22324

Natural Atomic Orbitals

Display Range		- / 99
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997193	-10.168129466 Hartree
2	C1 Val(2s)	1.101922566	-0.172286464 Hartree
3	C1 Ryd(3s)	0.000403113	1.370573107 Hartree
4	C1 Ryd(4s)	0.000024966	4.192020910 Hartree
5	C1 Val(2p)	1.135515475	-0.053164891 Hartree
6	C1 Ryd(3p)	0.001390583	0.638731855 Hartree
7	C1 Val(2p)	1.195216614	-0.063949950 Hartree
8	C1 Ryd(3p)	0.001973023	0.695059480 Hartree
9	C1 Val(2p)	1.230360481	-0.070479340 Hartree
10	C1 Ryd(3p)	0.001345818	0.676949322 Hartree
11	C1 Ryd(3d)	0.000723624	2.103725713 Hartree
12	C1 Ryd(3d)	0.000608673	1.986109197 Hartree
13	C1 Ryd(3d)	0.000466325	1.938714608 Hartree
14	C1 Ryd(3d)	0.001057249	2.079673061 Hartree
15	C1 Ryd(3d)	0.001377738	2.175562518 Hartree
16	C2 Cor(1s)	1.999997027	-10.182883474 Hartree
17	C2 Val(2s)	0.980515966	-0.133394909 Hartree
18	C2 Ryd(3s)	0.000756357	1.511832360 Hartree
19	C2 Ryd(4s)	0.000051004	4.381842475 Hartree
20	C2 Val(2p)	1.038714014	-0.036237482 Hartree
21	C2 Ryd(3p)	0.001779899	0.754849675 Hartree
22	C2 Val(2p)	1.035289043	-0.034399837 Hartree
23	C2 Ryd(3p)	0.001713039	0.731018453 Hartree
24	C2 Val(2p)	1.188776145	-0.060877742 Hartree
25	C2 Ryd(3p)	0.002691302	0.848695144 Hartree
26	C2 Ryd(3d)	0.000775258	2.207643398 Hartree
27	C2 Ryd(3d)	0.000462638	2.040556265 Hartree
28	C2 Ryd(3d)	0.000381638	2.016372417 Hartree
29	C2 Ryd(3d)	0.000743136	2.185407270 Hartree
30	C2 Ryd(3d)	0.001576711	2.233472355 Hartree
31	C3 Cor(1s)	1.999997173	-10.174786797 Hartree
32	C3 Val(2s)	1.038039006	-0.150444651 Hartree
33	C3 Ryd(3s)	0.000927376	1.410456723 Hartree
34	C3 Ryd(4s)	0.000040886	4.319354122 Hartree
35	C3 Val(2p)	1.031743253	-0.032014796 Hartree
36	C3 Ryd(3p)	0.001785430	0.699202538 Hartree
37	C3 Val(2p)	1.178811566	-0.060414649 Hartree
38	C3 Ryd(3p)	0.002527224	0.763857856 Hartree
39	C3 Val(2p)	1.197222816	-0.062493698 Hartree
40	C3 Ryd(3p)	0.002214281	0.762580682 Hartree
41	C3 Ryd(3d)	0.000560579	2.118045234 Hartree
42	C3 Ryd(3d)	0.000438371	2.038142425 Hartree
43	C3 Ryd(3d)	0.000343363	1.946038002 Hartree
44	C3 Ryd(3d)	0.001184918	2.174190987 Hartree
45	C3 Ryd(3d)	0.001602382	2.214925013 Hartree
46	C4 Cor(1s)	1.999997215	-10.169857513 Hartree
47	C4 Val(2s)	1.104194689	-0.175094524 Hartree
48	C4 Ryd(3s)	0.000273766	1.280605567 Hartree
49	C4 Ryd(4s)	0.000026977	4.254474003 Hartree
50	C4 Val(2p)	1.124934163	-0.051231412 Hartree
51	C4 Ryd(3p)	0.001241726	0.628576344 Hartree
52	C4 Val(2p)	1.212751455	-0.065964808 Hartree
53	C4 Ryd(3p)	0.001168973	0.656835574 Hartree
54	C4 Val(2p)	1.225418717	-0.069124181 Hartree
55	C4 Ryd(3p)	0.001200042	0.662259342 Hartree
56	C4 Ryd(3d)	0.000772094	2.086573334 Hartree
57	C4 Ryd(3d)	0.000496709	1.958138520 Hartree
58	C4 Ryd(3d)	0.000475102	1.927023052 Hartree
59	C4 Ryd(3d)	0.000985510	2.093954008 Hartree
60	C4 Ryd(3d)	0.001437770	2.187191190 Hartree
61	H5 Val(1s)	0.765615532	0.108330569 Hartree
62	H5 Ryd(2s)	0.000796598	0.662666792 Hartree
63	H6 Val(1s)	0.774930732	0.102795290 Hartree
64	H6 Ryd(2s)	0.001094478	0.676735116 Hartree
65	H7 Val(1s)	0.774430918	0.106246294 Hartree
66	H7 Ryd(2s)	0.000853777	0.708757507 Hartree
67	H8 Val(1s)	0.773226103	0.104562733 Hartree
68	H8 Ryd(2s)	0.001816751	0.688147372 Hartree
69	H9 Val(1s)	0.768061834	0.108738192 Hartree
70	H9 Ryd(2s)	0.001487513	0.688195565 Hartree
71	C10 Cor(1s)	1.999997193	-10.168020648 Hartree
72	C10 Val(2s)	1.101312899	-0.171809304 Hartree
73	C10 Ryd(3s)	0.000461075	1.353100253 Hartree
74	C10 Ryd(4s)	0.000024352	4.192693284 Hartree
75	C10 Val(2p)	1.237411449	-0.071346562 Hartree
76	C10 Ryd(3p)	0.002102462	0.738120528 Hartree
77	C10 Val(2p)	1.106323246	-0.047599860 Hartree
78	C10 Ryd(3p)	0.001352477	0.604082146 Hartree
79	C10 Val(2p)	1.222593376	-0.069133462 Hartree
80	C10 Ryd(3p)	0.001289759	0.669493984 Hartree
81	C10 Ryd(3d)	0.001191043	2.102426379 Hartree
82	C10 Ryd(3d)	0.000570597	1.954854887 Hartree
83	C10 Ryd(3d)	0.000379149	1.952521156 Hartree
84	C10 Ryd(3d)	0.000626251	2.084915039 Hartree
85	C10 Ryd(3d)	0.001471995	2.185622614 Hartree
86	H11 Val(1s)	0.769324650	0.109659988 Hartree
87	H11 Ryd(2s)	0.000717715	0.709372590 Hartree
88	H12 Val(1s)	0.768302997	0.106803660 Hartree
89	H12 Ryd(2s)	0.000877481	0.676315033 Hartree
90	H13 Val(1s)	0.776074566	0.100892469 Hartree
91	H13 Ryd(2s)	0.001279091	0.684104742 Hartree
92	H14 Val(1s)	0.765249347	0.111921581 Hartree
93	H14 Ryd(2s)	0.002227510	0.683139604 Hartree
94	H15 Val(1s)	0.768660935	0.107192606 Hartree
95	H15 Ryd(2s)	0.000902502	0.674264905 Hartree
96	H16 Val(1s)	0.769913807	0.106696959 Hartree
97	H16 Ryd(2s)	0.000867294	0.678296843 Hartree
98	H17 Val(1s)	0.775523874	0.101595363 Hartree
99	H17 Ryd(2s)	0.001236523	0.683908528 Hartree

Natural Hybrid Orbitals

Display Range		- / 99
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997193	-10.168129466 Hartree
2	CR(1)C2 s(100.00%)	1.999997027	-10.182883474 Hartree
3	CR(1)C3 s(100.00%)	1.999997173	-10.174786797 Hartree
4	CR(1)C4 s(100.00%)	1.999997215	-10.169857513 Hartree
5	CR(1)C10 s(100.00%)	1.999997193	-10.168020648 Hartree
6	BD(1)C1(C2) 1s(29.19%)p2.42(70.76%)d0.00(0.05%)	0.989098070	-0.047085314 Hartree
7	BD(1)C2(C1) 2s(25.98%)p2.85(73.97%)d0.00(0.05%)	1.007779450	-0.052444115 Hartree
8	BD(1)C1(H15) 1s(23.72%)p3.21(76.19%)d0.00(0.09%)	1.227660580	-0.098691724 Hartree
9	BD(1)H15(C1) 15s(100.00%)	0.768660617	0.107567827 Hartree
10	BD(1)C1(H16) 1s(23.71%)p3.21(76.20%)d0.00(0.09%)	1.226636834	-0.098482935 Hartree
11	BD(1)H16(C1) 16s(100.00%)	0.769913473	0.107080891 Hartree
12	BD(1)C1(H17) 1s(23.34%)p3.28(76.58%)d0.00(0.09%)	1.224366132	-0.100126796 Hartree
13	BD(1)H17(C1) 17s(100.00%)	0.775521593	0.102592996 Hartree
14	BD(1)C2(C3) 2s(26.48%)p2.77(73.47%)d0.00(0.05%)	1.005682446	-0.049879209 Hartree
15	BD(1)C3(C2) 3s(28.01%)p2.57(71.94%)d0.00(0.05%)	0.996563400	-0.046742148 Hartree
16	BD(1)C2(C10) 2s(25.95%)p2.85(74.00%)d0.00(0.05%)	1.006397930	-0.053551219 Hartree
17	BD(1)C10(C2) 10s(29.07%)p2.44(70.87%)d0.00(0.05%)	0.993855557	-0.048418000 Hartree
18	BD(1)C2(H14) 2s(21.62%)p3.62(78.29%)d0.00(0.09%)	1.226862772	-0.094472452 Hartree
19	BD(1)H14(C2) 14s(100.00%)	0.765236245	0.114347949 Hartree
20	BD(1)C3(C4) 3s(27.25%)p2.67(72.70%)d0.00(0.05%)	1.004152039	-0.050799456 Hartree
21	BD(1)C4(C3) 4s(28.83%)p2.47(71.12%)d0.00(0.05%)	0.993845686	-0.047483519 Hartree
22	BD(1)C3(H8) 3s(22.30%)p3.48(77.61%)d0.00(0.09%)	1.223721726	-0.096834687 Hartree
23	BD(1)H8(C3) 8s(100.00%)	0.773218579	0.106379359 Hartree
24	BD(1)C3(H9) 3s(22.45%)p3.45(77.46%)d0.00(0.09%)	1.225784425	-0.094596211 Hartree
25	BD(1)H9(C3) 9s(100.00%)	0.768058432	0.109968931 Hartree
26	BD(1)C4(H5) 4s(23.79%)p3.20(76.13%)d0.00(0.09%)	1.229134851	-0.098661497 Hartree
27	BD(1)H5(C4) 5s(100.00%)	0.765615463	0.108505452 Hartree
28	BD(1)C4(H6) 4s(23.53%)p3.25(76.38%)d0.00(0.09%)	1.224258973	-0.099708367 Hartree
29	BD(1)H6(C4) 6s(100.00%)	0.774929308	0.103585414 Hartree
30	BD(1)C4(H7) 4s(23.84%)p3.19(76.08%)d0.00(0.09%)	1.224693604	-0.098840032 Hartree
31	BD(1)H7(C4) 7s(100.00%)	0.774430235	0.106796257 Hartree
32	BD(1)C10(H11) 10s(23.94%)p3.17(75.98%)d0.00(0.09%)	1.227160500	-0.097494843 Hartree
33	BD(1)H11(C10) 11s(100.00%)	0.769324541	0.109880197 Hartree
34	BD(1)C10(H12) 10s(23.66%)p3.22(76.25%)d0.00(0.09%)	1.227577413	-0.098327592 Hartree
35	BD(1)H12(C10) 12s(100.00%)	0.768302701	0.107165766 Hartree
36	BD(1)C10(H13) 10s(23.29%)p3.29(76.62%)d0.00(0.09%)	1.223775058	-0.100164916 Hartree
37	BD(1)H13(C10) 13s(100.00%)	0.776072163	0.101914559 Hartree
38	RY(1)C1 s(0.61%)p99.99(88.64%)d17.61(10.75%)	0.002387825	0.925435169 Hartree
39	RY(2)C1 s(4.72%)p17.46(82.44%)d2.72(12.84%)	0.001796466	0.961125555 Hartree
40	RY(3)C1 s(74.53%)p0.20(14.86%)d0.14(10.60%)	0.000350463	1.438304320 Hartree
41	RY(4)C1 s(15.45%)p5.33(82.36%)d0.14(2.19%)	0.000062325	0.904874209 Hartree
42	RY(5)C1 s(1.15%)p4.06(4.65%)d82.19(94.20%)	0.000012417	1.818836357 Hartree
43	RY(6)C1 s(0.89%)p3.21(2.84%)d99.99(96.27%)	0.000010196	1.834076875 Hartree
44	RY(7)C1 s(5.70%)p0.68(3.89%)d15.87(90.41%)	0.000003068	2.082471236 Hartree
45	RY(8)C1 s(23.25%)p0.40(9.19%)d2.91(67.56%)	0.000001243	2.370010254 Hartree
46	RY(9)C1 s(46.19%)p0.12(5.43%)d1.05(48.38%)	0.000000114	2.980803838 Hartree
47	RY(10)C1 s(27.55%)p0.22(5.98%)d2.41(66.47%)	0.000000514	2.525688083 Hartree
48	RY(1)C2 s(8.30%)p9.76(81.08%)d1.28(10.62%)	0.003247988	1.152675438 Hartree
49	RY(2)C2 s(0.05%)p99.99(89.38%)d99.99(10.57%)	0.001904752	0.970324119 Hartree
50	RY(3)C2 s(0.24%)p99.99(89.94%)d40.40(9.82%)	0.001280605	0.901912874 Hartree
51	RY(4)C2 s(0.65%)p5.12(3.35%)d99.99(96.00%)	0.000352823	2.003507502 Hartree
52	RY(5)C2 s(0.20%)p12.83(2.54%)d99.99(97.26%)	0.000305407	1.975522209 Hartree
53	RY(6)C2 s(29.76%)p0.05(1.50%)d2.31(68.74%)	0.000166041	2.278927941 Hartree
54	RY(7)C2 s(39.46%)p0.07(2.78%)d1.46(57.76%)	0.000134324	2.448309080 Hartree
55	RY(8)C2 s(2.03%)p4.12(8.36%)d44.08(89.60%)	0.000091333	2.014081098 Hartree
56	RY(9)C2 s(76.05%)p0.15(11.39%)d0.17(12.56%)	0.000018575	2.153938292 Hartree
57	RY(10)C2 s(43.22%)p0.23(9.94%)d1.08(46.83%)	0.000001705	2.997928286 Hartree
58	RY(1)C3 s(0.44%)p99.99(90.58%)d20.46(8.98%)	0.003530565	1.066346988 Hartree
59	RY(2)C3 s(10.55%)p7.53(79.38%)d0.95(10.07%)	0.002196907	0.980951459 Hartree
60	RY(3)C3 s(1.18%)p60.13(70.88%)d23.71(27.95%)	0.000832954	1.103053747 Hartree
61	RY(4)C3 s(74.98%)p0.10(7.28%)d0.24(17.74%)	0.000358042	1.625888221 Hartree
62	RY(5)C3 s(10.00%)p0.05(0.47%)d8.95(89.53%)	0.000191118	1.951852722 Hartree
63	RY(6)C3 s(20.13%)p0.68(13.77%)d3.28(66.10%)	0.000056358	2.240001268 Hartree
64	RY(7)C3 s(1.02%)p23.97(24.39%)d73.29(74.59%)	0.000045391	1.788762319 Hartree
65	RY(8)C3 s(19.48%)p0.03(0.60%)d4.10(79.92%)	0.000007390	2.300401586 Hartree
66	RY(9)C3 s(57.33%)p0.08(4.37%)d0.67(38.30%)	0.000000799	3.319206329 Hartree
67	RY(10)C3 s(4.89%)p1.76(8.58%)d17.71(86.53%)	0.000000336	2.053933649 Hartree
68	RY(1)C4 s(1.88%)p46.28(87.06%)d5.88(11.06%)	0.001884130	0.923774238 Hartree
69	RY(2)C4 s(0.04%)p99.99(78.99%)d99.99(20.98%)	0.001287308	1.004329527 Hartree
70	RY(3)C4 s(78.18%)p0.01(0.53%)d0.27(21.30%)	0.000150593	1.761811377 Hartree
71	RY(4)C4 s(3.63%)p26.10(94.75%)d0.45(1.62%)	0.000101282	0.684012574 Hartree
72	RY(5)C4 s(15.67%)p0.68(10.64%)d4.70(73.69%)	0.000008445	1.738179235 Hartree
73	RY(6)C4 s(2.18%)p1.43(3.11%)d43.52(94.71%)	0.000007018	1.958333519 Hartree
74	RY(7)C4 s(13.67%)p0.13(1.84%)d6.18(84.49%)	0.000003945	2.082337140 Hartree
75	RY(8)C4 s(9.75%)p0.06(0.61%)d9.19(89.64%)	0.000000083	2.207408712 Hartree
76	RY(9)C4 s(74.46%)p0.06(4.48%)d0.28(21.06%)	0.000000997	3.504849306 Hartree
77	RY(10)C4 s(0.57%)p32.36(18.30%)d99.99(81.13%)	0.000000777	1.853873794 Hartree
78	RY(1)H5 s(100.00%)	0.000796667	0.662491909 Hartree
79	RY(1)H6 s(100.00%)	0.001095901	0.675944992 Hartree
80	RY(1)H7 s(100.00%)	0.000854460	0.708207544 Hartree
81	RY(1)H8 s(100.00%)	0.001824275	0.686330746 Hartree
82	RY(1)H9 s(100.00%)	0.001490915	0.686964826 Hartree
83	RY(1)C10 s(0.00%)p1.00(89.27%)d0.12(10.72%)	0.002255114	0.922682804 Hartree
84	RY(2)C10 s(7.77%)p10.46(81.26%)d1.41(10.98%)	0.001958338	0.949740623 Hartree
85	RY(3)C10 s(65.05%)p0.35(22.70%)d0.19(12.26%)	0.000401395	1.349931330 Hartree
86	RY(4)C10 s(22.21%)p3.41(75.83%)d0.09(1.96%)	0.000091213	0.925805941 Hartree
87	RY(5)C10 s(1.11%)p8.70(9.63%)d80.62(89.26%)	0.000015261	1.808846766 Hartree
88	RY(6)C10 s(3.05%)p0.66(2.01%)d31.10(94.94%)	0.000010684	1.921436198 Hartree
89	RY(7)C10 s(1.23%)p3.47(4.26%)d76.85(94.51%)	0.000004516	1.958362845 Hartree
90	RY(8)C10 s(4.22%)p0.65(2.73%)d22.06(93.05%)	0.000003941	2.077171432 Hartree
91	RY(9)C10 s(0.79%)p12.70(9.98%)d99.99(89.23%)	0.000000629	1.983990328 Hartree
92	RY(10)C10 s(94.62%)p0.03(2.60%)d0.03(2.78%)	0.000000511	3.924378164 Hartree
93	RY(1)H11 s(100.00%)	0.000717824	0.709152381 Hartree
94	RY(1)H12 s(100.00%)	0.000877777	0.675952926 Hartree
95	RY(1)H13 s(100.00%)	0.001281493	0.683082652 Hartree
96	RY(1)H14 s(100.00%)	0.002240612	0.680713236 Hartree
97	RY(1)H15 s(100.00%)	0.000902821	0.673889684 Hartree
98	RY(1)H16 s(100.00%)	0.000867627	0.677912912 Hartree
99	RY(1)H17 s(100.00%)	0.001238804	0.682910895 Hartree

Natural Bond Orbitals

Display Range		- / 99
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	3333	1.999997193	-10.168129466 Hartree
2	CR(1)C2	3334	1.999997027	-10.182883474 Hartree
3	CR(1)C3	3335	1.999997173	-10.174786797 Hartree
4	CR(1)C4	3336	1.999997215	-10.169857513 Hartree
5	CR(1)C10	3337	1.999997193	-10.168020648 Hartree
6	BD(1)C1-C2	3338, 3339	1.984071299	-0.495415451 Hartree
7	BD(1)C1-H15	3340, 3341	1.990720537	-0.453793493 Hartree
8	BD(1)C1-H16	3342, 3343	1.990557237	-0.453810036 Hartree
9	BD(1)C1-H17	3344, 3345	1.991044149	-0.453009106 Hartree
10	BD(1)C2-C3	3346, 3347	1.979914374	-0.491968671 Hartree
11	BD(1)C2-C10	3348, 3349	1.984691902	-0.495851894 Hartree
12	BD(1)C2-H14	3350, 3351	1.971374030	-0.441167559 Hartree
13	BD(1)C3-C4	3352, 3353	1.991030712	-0.500479375 Hartree
14	BD(1)C3-H8	3354, 3355	1.981715732	-0.446189982 Hartree
15	BD(1)C3-H9	3356, 3357	1.981489290	-0.445738395 Hartree
16	BD(1)C4-H5	3358, 3359	1.990003024	-0.454141158 Hartree
17	BD(1)C4-H6	3360, 3361	1.991131583	-0.454047832 Hartree
18	BD(1)C4-H7	3362, 3363	1.991104336	-0.455370644 Hartree
19	BD(1)C10-H11	3364, 3365	1.990373600	-0.454906729 Hartree
20	BD(1)C10-H12	3366, 3367	1.990233632	-0.453396177 Hartree
21	BD(1)C10-H13	3368, 3369	1.991001903	-0.452948190 Hartree
22	BD*(1)C1-C2		0.012806221	0.395886022 Hartree
23	BD*(1)C1-H15		0.005600660	0.462669596 Hartree
24	BD*(1)C1-H16		0.005993071	0.462407992 Hartree
25	BD*(1)C1-H17		0.008843576	0.455475306 Hartree
26	BD*(1)C2-C3		0.022331472	0.395347314 Hartree
27	BD*(1)C2-C10		0.015561585	0.393882675 Hartree
28	BD*(1)C2-H14		0.020724986	0.461043055 Hartree
29	BD*(1)C3-C4		0.006967013	0.402196400 Hartree
30	BD*(1)C3-H8		0.015224573	0.455734653 Hartree
31	BD*(1)C3-H9		0.012353567	0.461111115 Hartree
32	BD*(1)C4-H5		0.004747290	0.463985114 Hartree
33	BD*(1)C4-H6		0.008056698	0.457924879 Hartree
34	BD*(1)C4-H7		0.008019503	0.463326870 Hartree
35	BD*(1)C10-H11		0.006111442	0.467292083 Hartree
36	BD*(1)C10-H12		0.005646482	0.462234351 Hartree
37	BD*(1)C10-H13		0.008845318	0.454697833 Hartree
38	RY(1)C1	3370	0.002387825	0.925435169 Hartree
39	RY(2)C1	3371	0.001796466	0.961125555 Hartree
40	RY(3)C1	3372	0.000350463	1.438304320 Hartree
41	RY(4)C1	3373	0.000062325	0.904874209 Hartree
42	RY(5)C1	3374	0.000012417	1.818836357 Hartree
43	RY(6)C1	3375	0.000010196	1.834076875 Hartree
44	RY(7)C1	3376	0.000003068	2.082471236 Hartree
45	RY(8)C1	3377	0.000001243	2.370010254 Hartree
46	RY(9)C1	3378	0.000000114	2.980803838 Hartree
47	RY(10)C1	3379	0.000000514	2.525688083 Hartree
48	RY(1)C2	3380	0.003247988	1.152675438 Hartree
49	RY(2)C2	3381	0.001904752	0.970324119 Hartree
50	RY(3)C2	3382	0.001280605	0.901912874 Hartree
51	RY(4)C2	3383	0.000352823	2.003507502 Hartree
52	RY(5)C2	3384	0.000305407	1.975522209 Hartree
53	RY(6)C2	3385	0.000166041	2.278927941 Hartree
54	RY(7)C2	3386	0.000134324	2.448309080 Hartree
55	RY(8)C2	3387	0.000091333	2.014081098 Hartree
56	RY(9)C2	3388	0.000018575	2.153938292 Hartree
57	RY(10)C2	3389	0.000001705	2.997928286 Hartree
58	RY(1)C3	3390	0.003530565	1.066346988 Hartree
59	RY(2)C3	3391	0.002196907	0.980951459 Hartree
60	RY(3)C3	3392	0.000832954	1.103053747 Hartree
61	RY(4)C3	3393	0.000358042	1.625888221 Hartree
62	RY(5)C3	3394	0.000191118	1.951852722 Hartree
63	RY(6)C3	3395	0.000056358	2.240001268 Hartree
64	RY(7)C3	3396	0.000045391	1.788762319 Hartree
65	RY(8)C3	3397	0.000007390	2.300401586 Hartree
66	RY(9)C3	3398	0.000000799	3.319206329 Hartree
67	RY(10)C3	3399	0.000000336	2.053933649 Hartree
68	RY(1)C4	3400	0.001884130	0.923774238 Hartree
69	RY(2)C4	3401	0.001287308	1.004329527 Hartree
70	RY(3)C4	3402	0.000150593	1.761811377 Hartree
71	RY(4)C4	3403	0.000101282	0.684012574 Hartree
72	RY(5)C4	3404	0.000008445	1.738179235 Hartree
73	RY(6)C4	3405	0.000007018	1.958333519 Hartree
74	RY(7)C4	3406	0.000003945	2.082337140 Hartree
75	RY(8)C4	3407	0.000000083	2.207408712 Hartree
76	RY(9)C4	3408	0.000000997	3.504849306 Hartree
77	RY(10)C4	3409	0.000000777	1.853873794 Hartree
78	RY(1)H5	3410	0.000796667	0.662491909 Hartree
79	RY(1)H6	3411	0.001095901	0.675944992 Hartree
80	RY(1)H7	3412	0.000854460	0.708207544 Hartree
81	RY(1)H8	3413	0.001824275	0.686330746 Hartree
82	RY(1)H9	3414	0.001490915	0.686964826 Hartree
83	RY(1)C10	3415	0.002255114	0.922682804 Hartree
84	RY(2)C10	3416	0.001958338	0.949740623 Hartree
85	RY(3)C10	3417	0.000401395	1.349931330 Hartree
86	RY(4)C10	3418	0.000091213	0.925805941 Hartree
87	RY(5)C10	3419	0.000015261	1.808846766 Hartree
88	RY(6)C10	3420	0.000010684	1.921436198 Hartree
89	RY(7)C10	3421	0.000004516	1.958362845 Hartree
90	RY(8)C10	3422	0.000003941	2.077171432 Hartree
91	RY(9)C10	3423	0.000000629	1.983990328 Hartree
92	RY(10)C10	3424	0.000000511	3.924378164 Hartree
93	RY(1)H11	3425	0.000717824	0.709152381 Hartree
94	RY(1)H12	3426	0.000877777	0.675952926 Hartree
95	RY(1)H13	3427	0.001281493	0.683082652 Hartree
96	RY(1)H14	3428	0.002240612	0.680713236 Hartree
97	RY(1)H15	3429	0.000902821	0.673889684 Hartree
98	RY(1)H16	3430	0.000867627	0.677912912 Hartree
99	RY(1)H17	3431	0.001238804	0.682910895 Hartree

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