WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H10
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-234.556200963 Hartree
Dipole Moment	0.6290 Debye
Server	batch (377207)
CPU time	43.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.147906
2	C	-0.115563
3	C	-0.115563
4	C	-0.147906
5	C	-0.480670
6	H	0.154598
7	H	0.155806
8	H	0.153358
9	H	0.164936
10	H	0.115439
11	H	0.115439
12	H	0.164936
13	C	-0.480670
14	H	0.154598
15	H	0.155806
16	H	0.153358

Molecular Orbitals

Display Range		- / 110
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.19369 Hartree
2	-	2	-10.19368 Hartree
3	-	2	-10.17655 Hartree
4	-	2	-10.17655 Hartree
5	-	2	-10.17068 Hartree
6	-	2	-10.17003 Hartree
7	-	2	-0.82340 Hartree
8	-	2	-0.74520 Hartree
9	-	2	-0.71124 Hartree
10	-	2	-0.61607 Hartree
11	-	2	-0.58026 Hartree
12	-	2	-0.51564 Hartree
13	-	2	-0.45958 Hartree
14	-	2	-0.43944 Hartree
15	-	2	-0.42358 Hartree
16	-	2	-0.40597 Hartree
17	-	2	-0.40211 Hartree
18	-	2	-0.38180 Hartree
19	-	2	-0.35537 Hartree
20	-	2	-0.34690 Hartree
21	-	2	-0.33841 Hartree
22	-	2	-0.22862 Hartree
23	-	2	-0.21106 Hartree
24	-	0	0.00047 Hartree
25	-	0	0.02986 Hartree
26	-	0	0.11318 Hartree
27	-	0	0.12374 Hartree
28	-	0	0.14518 Hartree
29	-	0	0.15879 Hartree
30	-	0	0.16735 Hartree
31	-	0	0.17041 Hartree
32	-	0	0.17184 Hartree
33	-	0	0.18351 Hartree
34	-	0	0.19781 Hartree
35	-	0	0.20023 Hartree
36	-	0	0.25646 Hartree
37	-	0	0.25907 Hartree
38	-	0	0.29754 Hartree
39	-	0	0.33095 Hartree
40	-	0	0.45026 Hartree
41	-	0	0.49069 Hartree
42	-	0	0.53187 Hartree
43	-	0	0.53684 Hartree
44	-	0	0.56346 Hartree
45	-	0	0.56942 Hartree
46	-	0	0.59283 Hartree
47	-	0	0.59293 Hartree
48	-	0	0.60533 Hartree
49	-	0	0.64138 Hartree
50	-	0	0.66983 Hartree
51	-	0	0.69343 Hartree
52	-	0	0.73600 Hartree
53	-	0	0.74432 Hartree
54	-	0	0.76048 Hartree
55	-	0	0.77797 Hartree
56	-	0	0.81951 Hartree
57	-	0	0.83255 Hartree
58	-	0	0.86224 Hartree
59	-	0	0.86493 Hartree
60	-	0	0.88526 Hartree
61	-	0	0.89754 Hartree
62	-	0	0.91280 Hartree
63	-	0	0.91400 Hartree
64	-	0	0.92935 Hartree
65	-	0	0.94135 Hartree
66	-	0	0.95449 Hartree
67	-	0	0.97005 Hartree
68	-	0	1.05460 Hartree
69	-	0	1.06614 Hartree
70	-	0	1.11602 Hartree
71	-	0	1.14399 Hartree
72	-	0	1.21990 Hartree
73	-	0	1.37563 Hartree
74	-	0	1.38461 Hartree
75	-	0	1.46168 Hartree
76	-	0	1.60528 Hartree
77	-	0	1.63496 Hartree
78	-	0	1.70677 Hartree
79	-	0	1.76274 Hartree
80	-	0	1.80948 Hartree
81	-	0	1.82615 Hartree
82	-	0	1.89388 Hartree
83	-	0	1.92558 Hartree
84	-	0	1.92898 Hartree
85	-	0	1.99564 Hartree
86	-	0	1.99878 Hartree
87	-	0	2.05817 Hartree
88	-	0	2.08183 Hartree
89	-	0	2.15216 Hartree
90	-	0	2.17113 Hartree
91	-	0	2.18937 Hartree
92	-	0	2.27987 Hartree
93	-	0	2.28056 Hartree
94	-	0	2.32890 Hartree
95	-	0	2.33174 Hartree
96	-	0	2.40109 Hartree
97	-	0	2.42015 Hartree
98	-	0	2.50825 Hartree
99	-	0	2.56804 Hartree
100	-	0	2.63217 Hartree
101	-	0	2.67425 Hartree
102	-	0	2.76425 Hartree
103	-	0	2.87563 Hartree
104	-	0	2.97706 Hartree
105	-	0	4.14986 Hartree
106	-	0	4.15003 Hartree
107	-	0	4.20326 Hartree
108	-	0	4.30655 Hartree
109	-	0	4.43214 Hartree
110	-	0	4.56971 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.21580
2	C	-0.25904
3	C	-0.25904
4	C	-0.21580
5	C	-0.71394
6	H	0.24364
7	H	0.24252
8	H	0.23518
9	H	0.24609
10	H	0.22134
11	H	0.22134
12	H	0.24609
13	C	-0.71394
14	H	0.24364
15	H	0.24252
16	H	0.23518

Natural Atomic Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999995109	-10.193641709 Hartree
2	C1 Val(2s)	1.021573544	-0.145094543 Hartree
3	C1 Ryd(3s)	0.002148306	1.252160827 Hartree
4	C1 Ryd(4s)	0.000047286	4.311151340 Hartree
5	C1 Val(2p)	1.161064732	-0.056770117 Hartree
6	C1 Ryd(3p)	0.001687832	0.842101472 Hartree
7	C1 Val(2p)	0.962470699	-0.048937414 Hartree
8	C1 Ryd(3p)	0.004726753	0.835902849 Hartree
9	C1 Val(2p)	1.055160201	-0.026573183 Hartree
10	C1 Ryd(3p)	0.003012207	0.673186843 Hartree
11	C1 Ryd(3d)	0.000489322	2.047629063 Hartree
12	C1 Ryd(3d)	0.001057912	2.114236756 Hartree
13	C1 Ryd(3d)	0.000477577	2.156349607 Hartree
14	C1 Ryd(3d)	0.001006882	2.054898527 Hartree
15	C1 Ryd(3d)	0.000884367	2.258439692 Hartree
16	C2 Cor(1s)	1.999996333	-10.170326431 Hartree
17	C2 Val(2s)	0.977335570	-0.080151152 Hartree
18	C2 Ryd(3s)	0.000445432	1.042321931 Hartree
19	C2 Ryd(4s)	0.000067614	4.241605406 Hartree
20	C2 Val(2p)	1.047481768	-0.080128935 Hartree
21	C2 Ryd(3p)	0.002895489	0.677621939 Hartree
22	C2 Val(2p)	1.100378893	-0.001637228 Hartree
23	C2 Ryd(3p)	0.002788005	0.750201980 Hartree
24	C2 Val(2p)	1.119181967	-0.015225846 Hartree
25	C2 Ryd(3p)	0.004200518	0.848166370 Hartree
26	C2 Ryd(3d)	0.000765440	1.982909988 Hartree
27	C2 Ryd(3d)	0.000426322	1.994859440 Hartree
28	C2 Ryd(3d)	0.001302126	2.248505599 Hartree
29	C2 Ryd(3d)	0.000699350	2.285392060 Hartree
30	C2 Ryd(3d)	0.001072099	2.300699061 Hartree
31	C3 Cor(1s)	1.999996333	-10.170326431 Hartree
32	C3 Val(2s)	0.977335570	-0.080151152 Hartree
33	C3 Ryd(3s)	0.000445432	1.042321931 Hartree
34	C3 Ryd(4s)	0.000067614	4.241605406 Hartree
35	C3 Val(2p)	1.047481768	-0.080128935 Hartree
36	C3 Ryd(3p)	0.002895489	0.677621939 Hartree
37	C3 Val(2p)	1.100378893	-0.001637228 Hartree
38	C3 Ryd(3p)	0.002788005	0.750201980 Hartree
39	C3 Val(2p)	1.119181967	-0.015225846 Hartree
40	C3 Ryd(3p)	0.004200518	0.848166370 Hartree
41	C3 Ryd(3d)	0.000765440	1.982909988 Hartree
42	C3 Ryd(3d)	0.000426322	1.994859440 Hartree
43	C3 Ryd(3d)	0.001302126	2.248505599 Hartree
44	C3 Ryd(3d)	0.000699350	2.285392060 Hartree
45	C3 Ryd(3d)	0.001072099	2.300699061 Hartree
46	C4 Cor(1s)	1.999995109	-10.193641709 Hartree
47	C4 Val(2s)	1.021573544	-0.145094543 Hartree
48	C4 Ryd(3s)	0.002148306	1.252160827 Hartree
49	C4 Ryd(4s)	0.000047286	4.311151340 Hartree
50	C4 Val(2p)	1.161064732	-0.056770117 Hartree
51	C4 Ryd(3p)	0.001687832	0.842101472 Hartree
52	C4 Val(2p)	0.962470699	-0.048937414 Hartree
53	C4 Ryd(3p)	0.004726753	0.835902849 Hartree
54	C4 Val(2p)	1.055160201	-0.026573183 Hartree
55	C4 Ryd(3p)	0.003012207	0.673186843 Hartree
56	C4 Ryd(3d)	0.000489322	2.047629063 Hartree
57	C4 Ryd(3d)	0.001057912	2.114236756 Hartree
58	C4 Ryd(3d)	0.000477577	2.156349607 Hartree
59	C4 Ryd(3d)	0.001006882	2.054898527 Hartree
60	C4 Ryd(3d)	0.000884367	2.258439692 Hartree
61	C5 Cor(1s)	1.999994546	-10.176518383 Hartree
62	C5 Val(2s)	1.109078239	-0.182229565 Hartree
63	C5 Ryd(3s)	0.000301925	1.281596835 Hartree
64	C5 Ryd(4s)	0.000023197	4.231722133 Hartree
65	C5 Val(2p)	1.210099773	-0.071297293 Hartree
66	C5 Ryd(3p)	0.001393402	0.634369752 Hartree
67	C5 Val(2p)	1.167405606	-0.066366715 Hartree
68	C5 Ryd(3p)	0.000576470	0.587073524 Hartree
69	C5 Val(2p)	1.219181638	-0.074833422 Hartree
70	C5 Ryd(3p)	0.001693243	0.645747799 Hartree
71	C5 Ryd(3d)	0.000832737	2.093414935 Hartree
72	C5 Ryd(3d)	0.000528464	1.946657126 Hartree
73	C5 Ryd(3d)	0.000351433	1.976212169 Hartree
74	C5 Ryd(3d)	0.001082482	2.065348730 Hartree
75	C5 Ryd(3d)	0.001396138	2.174181829 Hartree
76	H6 Val(1s)	0.755619845	0.101136702 Hartree
77	H6 Ryd(2s)	0.000737081	0.660719289 Hartree
78	H7 Val(1s)	0.756172489	0.094128296 Hartree
79	H7 Ryd(2s)	0.001306150	0.666809504 Hartree
80	H8 Val(1s)	0.763805826	0.105293480 Hartree
81	H8 Ryd(2s)	0.001009740	0.661436726 Hartree
82	H9 Val(1s)	0.752461342	0.128268697 Hartree
83	H9 Ryd(2s)	0.001450551	0.663676477 Hartree
84	H10 Val(1s)	0.777386610	0.116512516 Hartree
85	H10 Ryd(2s)	0.001271419	0.586416141 Hartree
86	H11 Val(1s)	0.777386610	0.116512516 Hartree
87	H11 Ryd(2s)	0.001271419	0.586416141 Hartree
88	H12 Val(1s)	0.752461342	0.128268697 Hartree
89	H12 Ryd(2s)	0.001450551	0.663676477 Hartree
90	C13 Cor(1s)	1.999994546	-10.176518383 Hartree
91	C13 Val(2s)	1.109078239	-0.182229565 Hartree
92	C13 Ryd(3s)	0.000301925	1.281596835 Hartree
93	C13 Ryd(4s)	0.000023197	4.231722133 Hartree
94	C13 Val(2p)	1.210099773	-0.071297293 Hartree
95	C13 Ryd(3p)	0.001393402	0.634369752 Hartree
96	C13 Val(2p)	1.167405606	-0.066366715 Hartree
97	C13 Ryd(3p)	0.000576470	0.587073524 Hartree
98	C13 Val(2p)	1.219181638	-0.074833422 Hartree
99	C13 Ryd(3p)	0.001693243	0.645747799 Hartree
100	C13 Ryd(3d)	0.000832737	2.093414935 Hartree
101	C13 Ryd(3d)	0.000528464	1.946657126 Hartree
102	C13 Ryd(3d)	0.000351433	1.976212169 Hartree
103	C13 Ryd(3d)	0.001082482	2.065348730 Hartree
104	C13 Ryd(3d)	0.001396138	2.174181829 Hartree
105	H14 Val(1s)	0.755619845	0.101136702 Hartree
106	H14 Ryd(2s)	0.000737081	0.660719289 Hartree
107	H15 Val(1s)	0.756172489	0.094128296 Hartree
108	H15 Ryd(2s)	0.001306150	0.666809504 Hartree
109	H16 Val(1s)	0.763805826	0.105293480 Hartree
110	H16 Ryd(2s)	0.001009740	0.661436726 Hartree

Natural Hybrid Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999995109	-10.193641709 Hartree
2	CR(1)C2 s(100.00%)	1.999996333	-10.170326431 Hartree
3	CR(1)C3 s(100.00%)	1.999996333	-10.170326431 Hartree
4	CR(1)C4 s(100.00%)	1.999995109	-10.193641709 Hartree
5	CR(1)C5 s(100.00%)	1.999994546	-10.176518383 Hartree
6	CR(1)C13 s(100.00%)	1.999994546	-10.176518383 Hartree
7	BD(1)C1(C2) 1s(35.39%)p1.82(64.54%)d0.00(0.06%)	1.003136019	-0.015516382 Hartree
8	BD(1)C2(C1) 2s(32.76%)p2.05(67.16%)d0.00(0.08%)	0.989299618	0.003176448 Hartree
9	BD(1)C1(C4) 1s(4.27%)p22.40(95.70%)d0.01(0.03%)	0.969468874	-0.100502361 Hartree
10	BD(1)C4(C1) 4s(4.27%)p22.40(95.70%)d0.01(0.03%)	0.969468874	-0.100502361 Hartree
11	BD(1)C1(H12) 1s(28.21%)p2.54(71.70%)d0.00(0.09%)	1.237328276	-0.099525159 Hartree
12	BD(1)H12(C1) 12s(100.00%)	0.752452014	0.130360066 Hartree
13	BD(1)C1(C13) 1s(32.08%)p2.12(67.86%)d0.00(0.06%)	0.996816875	-0.047089767 Hartree
14	BD(1)C13(C1) 13s(29.54%)p2.38(70.41%)d0.00(0.06%)	1.015445011	-0.050747910 Hartree
15	BD(1)C2(C3) 2s(35.56%)p1.81(64.37%)d0.00(0.07%)	0.994412434	0.031706861 Hartree
16	BD(1)C3(C2) 3s(35.56%)p1.81(64.37%)d0.00(0.07%)	0.994412434	0.031706861 Hartree
17	BD(2)C2(C3) 2s(0.01%)p1.00(99.92%)d0.00(0.07%)	1.030112979	-0.085820022 Hartree
18	BD(2)C3(C2) 3s(0.01%)p1.00(99.92%)d0.00(0.07%)	1.030112979	-0.085820022 Hartree
19	BD(1)C2(H11) 2s(31.55%)p2.17(68.37%)d0.00(0.08%)	1.237317858	-0.108077586 Hartree
20	BD(1)H11(C2) 11s(100.00%)	0.777370097	0.119004763 Hartree
21	BD(1)C3(C4) 3s(32.76%)p2.05(67.16%)d0.00(0.08%)	0.989299618	0.003176448 Hartree
22	BD(1)C4(C3) 4s(35.39%)p1.82(64.54%)d0.00(0.06%)	1.003136019	-0.015516382 Hartree
23	BD(1)C3(H10) 3s(31.55%)p2.17(68.37%)d0.00(0.08%)	1.237317858	-0.108077586 Hartree
24	BD(1)H10(C3) 10s(100.00%)	0.777370097	0.119004763 Hartree
25	BD(1)C4(C5) 4s(32.08%)p2.12(67.86%)d0.00(0.06%)	0.996816875	-0.047089767 Hartree
26	BD(1)C5(C4) 5s(29.54%)p2.38(70.41%)d0.00(0.06%)	1.015445011	-0.050747910 Hartree
27	BD(1)C4(H9) 4s(28.21%)p2.54(71.70%)d0.00(0.09%)	1.237328276	-0.099525159 Hartree
28	BD(1)H9(C4) 9s(100.00%)	0.752452014	0.130360066 Hartree
29	BD(1)C5(H6) 5s(23.34%)p3.28(76.57%)d0.00(0.08%)	1.232927990	-0.108187136 Hartree
30	BD(1)H6(C5) 6s(100.00%)	0.755619832	0.101212422 Hartree
31	BD(1)C5(H7) 5s(23.16%)p3.31(76.76%)d0.00(0.08%)	1.227387833	-0.110358616 Hartree
32	BD(1)H7(C5) 7s(100.00%)	0.756168995	0.095374240 Hartree
33	BD(1)C5(H8) 5s(23.97%)p3.17(75.95%)d0.00(0.08%)	1.234589496	-0.107203919 Hartree
34	BD(1)H8(C5) 8s(100.00%)	0.763804908	0.105933101 Hartree
35	BD(1)C13(H14) 13s(23.34%)p3.28(76.57%)d0.00(0.08%)	1.232927990	-0.108187136 Hartree
36	BD(1)H14(C13) 14s(100.00%)	0.755619832	0.101212422 Hartree
37	BD(1)C13(H15) 13s(23.16%)p3.31(76.76%)d0.00(0.08%)	1.227387833	-0.110358616 Hartree
38	BD(1)H15(C13) 15s(100.00%)	0.756168995	0.095374240 Hartree
39	BD(1)C13(H16) 13s(23.97%)p3.17(75.95%)d0.00(0.08%)	1.234589496	-0.107203919 Hartree
40	BD(1)H16(C13) 16s(100.00%)	0.763804908	0.105933101 Hartree
41	RY(1)C1 s(8.58%)p10.22(87.75%)d0.43(3.67%)	0.003397166	0.969845194 Hartree
42	RY(2)C1 s(5.71%)p13.04(74.43%)d3.48(19.86%)	0.002322760	1.122079707 Hartree
43	RY(3)C1 s(0.39%)p99.99(84.84%)d38.27(14.77%)	0.001559101	0.962825718 Hartree
44	RY(4)C1 s(48.19%)p0.46(21.99%)d0.62(29.82%)	0.001170328	1.443715673 Hartree
45	RY(5)C1 s(21.38%)p0.12(2.58%)d3.56(76.04%)	0.000277600	2.053353941 Hartree
46	RY(6)C1 s(3.88%)p2.08(8.07%)d22.69(88.05%)	0.000215561	2.023438195 Hartree
47	RY(7)C1 s(17.07%)p0.65(11.08%)d4.21(71.85%)	0.000083809	2.404007125 Hartree
48	RY(8)C1 s(11.84%)p0.21(2.45%)d7.24(85.71%)	0.000021320	1.988101491 Hartree
49	RY(9)C1 s(35.40%)p0.05(1.73%)d1.78(62.87%)	0.000005677	2.744068429 Hartree
50	RY(10)C1 s(47.61%)p0.11(5.28%)d0.99(47.12%)	0.000004254	2.819879917 Hartree
51	RY(1)C2 s(3.39%)p27.18(92.25%)d1.28(4.36%)	0.003784518	0.748149107 Hartree
52	RY(2)C2 s(0.37%)p99.99(76.25%)d63.41(23.39%)	0.002442156	1.364054802 Hartree
53	RY(3)C2 s(9.38%)p2.37(22.19%)d7.30(68.43%)	0.000962939	1.659699644 Hartree
54	RY(4)C2 s(5.31%)p16.04(85.14%)d1.80(9.55%)	0.000527014	0.916351930 Hartree
55	RY(5)C2 s(43.54%)p0.09(3.72%)d1.21(52.74%)	0.000093275	2.024760422 Hartree
56	RY(6)C2 s(49.31%)p0.22(10.90%)d0.81(39.79%)	0.000046123	1.566637049 Hartree
57	RY(7)C2 s(10.35%)p0.24(2.49%)d8.42(87.16%)	0.000033900	2.199927590 Hartree
58	RY(8)C2 s(14.77%)p0.19(2.87%)d5.58(82.36%)	0.000004448	2.326653020 Hartree
59	RY(9)C2 s(46.77%)p0.03(1.37%)d1.11(51.86%)	0.000002615	3.204542897 Hartree
60	RY(10)C2 s(16.93%)p0.18(3.01%)d4.73(80.05%)	0.000000713	2.343378451 Hartree
61	RY(1)C3 s(3.39%)p27.18(92.25%)d1.28(4.36%)	0.003784518	0.748149107 Hartree
62	RY(2)C3 s(0.37%)p99.99(76.25%)d63.41(23.39%)	0.002442156	1.364054802 Hartree
63	RY(3)C3 s(9.38%)p2.37(22.19%)d7.30(68.43%)	0.000962939	1.659699644 Hartree
64	RY(4)C3 s(5.31%)p16.04(85.14%)d1.80(9.55%)	0.000527014	0.916351930 Hartree
65	RY(5)C3 s(43.54%)p0.09(3.72%)d1.21(52.74%)	0.000093275	2.024760421 Hartree
66	RY(6)C3 s(49.31%)p0.22(10.90%)d0.81(39.79%)	0.000046123	1.566637049 Hartree
67	RY(7)C3 s(10.35%)p0.24(2.49%)d8.42(87.16%)	0.000033900	2.199927590 Hartree
68	RY(8)C3 s(14.77%)p0.19(2.87%)d5.58(82.36%)	0.000004448	2.326653016 Hartree
69	RY(9)C3 s(46.77%)p0.03(1.37%)d1.11(51.86%)	0.000002615	3.204542897 Hartree
70	RY(10)C3 s(16.93%)p0.18(3.01%)d4.73(80.05%)	0.000000713	2.343378456 Hartree
71	RY(1)C4 s(8.58%)p10.22(87.75%)d0.43(3.67%)	0.003397166	0.969845194 Hartree
72	RY(2)C4 s(5.71%)p13.04(74.43%)d3.48(19.86%)	0.002322760	1.122079707 Hartree
73	RY(3)C4 s(0.39%)p99.99(84.84%)d38.27(14.77%)	0.001559101	0.962825718 Hartree
74	RY(4)C4 s(48.19%)p0.46(21.99%)d0.62(29.82%)	0.001170328	1.443715673 Hartree
75	RY(5)C4 s(21.38%)p0.12(2.58%)d3.56(76.04%)	0.000277600	2.053353941 Hartree
76	RY(6)C4 s(3.88%)p2.08(8.07%)d22.69(88.05%)	0.000215561	2.023438195 Hartree
77	RY(7)C4 s(17.07%)p0.65(11.08%)d4.21(71.85%)	0.000083809	2.404007125 Hartree
78	RY(8)C4 s(11.84%)p0.21(2.45%)d7.24(85.71%)	0.000021320	1.988101492 Hartree
79	RY(9)C4 s(35.40%)p0.05(1.73%)d1.78(62.87%)	0.000005677	2.744068441 Hartree
80	RY(10)C4 s(47.61%)p0.11(5.28%)d0.99(47.12%)	0.000004254	2.819879904 Hartree
81	RY(1)C5 s(0.42%)p99.99(91.76%)d18.80(7.82%)	0.002387610	0.805811935 Hartree
82	RY(2)C5 s(0.25%)p99.99(59.32%)d99.99(40.42%)	0.000883904	1.248136681 Hartree
83	RY(3)C5 s(22.79%)p3.27(74.60%)d0.11(2.61%)	0.000233307	0.759951303 Hartree
84	RY(4)C5 s(55.44%)p0.22(12.02%)d0.59(32.54%)	0.000058222	2.080892004 Hartree
85	RY(5)C5 s(21.25%)p1.30(27.62%)d2.41(51.14%)	0.000024537	2.093428221 Hartree
86	RY(6)C5 s(6.94%)p0.24(1.67%)d13.17(91.39%)	0.000001904	2.211783466 Hartree
87	RY(7)C5 s(26.07%)p0.68(17.68%)d2.16(56.25%)	0.000002662	1.626301998 Hartree
88	RY(8)C5 s(18.70%)p0.11(2.11%)d4.24(79.19%)	0.000001287	2.044137667 Hartree
89	RY(9)C5 s(14.75%)p0.44(6.47%)d5.34(78.78%)	0.000000181	2.140149238 Hartree
90	RY(10)C5 s(33.38%)p0.21(7.06%)d1.78(59.56%)	0.000000803	2.607502904 Hartree
91	RY(1)H6 s(100.00%)	0.000737094	0.660643569 Hartree
92	RY(1)H7 s(100.00%)	0.001309644	0.665563559 Hartree
93	RY(1)H8 s(100.00%)	0.001010658	0.660797105 Hartree
94	RY(1)H9 s(100.00%)	0.001459879	0.661585107 Hartree
95	RY(1)H10 s(100.00%)	0.001287932	0.583923894 Hartree
96	RY(1)H11 s(100.00%)	0.001287932	0.583923894 Hartree
97	RY(1)H12 s(100.00%)	0.001459879	0.661585107 Hartree
98	RY(1)C13 s(0.42%)p99.99(91.76%)d18.80(7.82%)	0.002387610	0.805811935 Hartree
99	RY(2)C13 s(0.25%)p99.99(59.32%)d99.99(40.42%)	0.000883904	1.248136681 Hartree
100	RY(3)C13 s(22.79%)p3.27(74.60%)d0.11(2.61%)	0.000233307	0.759951303 Hartree
101	RY(4)C13 s(55.44%)p0.22(12.02%)d0.59(32.54%)	0.000058222	2.080892004 Hartree
102	RY(5)C13 s(21.25%)p1.30(27.62%)d2.41(51.14%)	0.000024537	2.093428222 Hartree
103	RY(6)C13 s(6.94%)p0.24(1.67%)d13.17(91.39%)	0.000001904	2.211783471 Hartree
104	RY(7)C13 s(26.07%)p0.68(17.68%)d2.16(56.25%)	0.000002662	1.626302001 Hartree
105	RY(8)C13 s(18.70%)p0.11(2.11%)d4.24(79.19%)	0.000001287	2.044137672 Hartree
106	RY(9)C13 s(14.75%)p0.44(6.47%)d5.34(78.78%)	0.000000181	2.140149231 Hartree
107	RY(10)C13 s(33.38%)p0.21(7.06%)d1.78(59.56%)	0.000000803	2.607502899 Hartree
108	RY(1)H14 s(100.00%)	0.000737094	0.660643569 Hartree
109	RY(1)H15 s(100.00%)	0.001309644	0.665563559 Hartree
110	RY(1)H16 s(100.00%)	0.001010658	0.660797105 Hartree

Natural Bond Orbitals

Display Range		- / 110
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999995109	-10.193641709 Hartree
2	CR(1)C2	2	1.999996333	-10.170326431 Hartree
3	CR(1)C3	3	1.999996333	-10.170326431 Hartree
4	CR(1)C4	4	1.999995109	-10.193641709 Hartree
5	CR(1)C5	5	1.999994546	-10.176518383 Hartree
6	CR(1)C13	6	1.999994546	-10.176518383 Hartree
7	BD(1)C1-C2	7, 8	1.981216364	-0.547297523 Hartree
8	BD(1)C1-C4	9, 10	1.725997548	-0.216269376 Hartree
9	BD(1)C1-H12	11, 12	1.969548774	-0.464867846 Hartree
10	BD(1)C1-C13	13, 14	1.992477113	-0.529187927 Hartree
11	BD(1)C2-C3	15, 16	1.981678629	-0.558940251 Hartree
12	BD(2)C2-C3	17, 18	1.807950625	-0.223909940 Hartree
13	BD(1)C2-H11	19, 20	1.985637588	-0.476147318 Hartree
14	BD(1)C3-C4	21, 22	1.981216364	-0.547297523 Hartree
15	BD(1)C3-H10	23, 24	1.985637588	-0.476147318 Hartree
16	BD(1)C4-C5	25, 26	1.992477113	-0.529187927 Hartree
17	BD(1)C4-H9	27, 28	1.969548774	-0.464867846 Hartree
18	BD(1)C5-H6	29, 30	1.983647130	-0.460451868 Hartree
19	BD(1)C5-H7	31, 32	1.972317113	-0.458674259 Hartree
20	BD(1)C5-H8	33, 34	1.991249252	-0.460632773 Hartree
21	BD(1)C13-H14	35, 36	1.983647130	-0.460451868 Hartree
22	BD(1)C13-H15	37, 38	1.972317113	-0.458674259 Hartree
23	BD(1)C13-H16	39, 40	1.991249252	-0.460632773 Hartree
24	BD*(1)C1-C2		0.011219272	0.534957588 Hartree
25	BD*(1)C1-C4		0.212940201	0.015264654 Hartree
26	BD*(1)C1-H12		0.020231517	0.495702752 Hartree
27	BD*(1)C1-C13		0.019784773	0.431350249 Hartree
28	BD*(1)C2-C3		0.007146239	0.622353974 Hartree
29	BD*(2)C2-C3		0.252275334	0.052269896 Hartree
30	BD*(1)C2-H11		0.029050368	0.487074495 Hartree
31	BD*(1)C3-C4		0.011219272	0.534957588 Hartree
32	BD*(1)C3-H10		0.029050368	0.487074495 Hartree
33	BD*(1)C4-C5		0.019784773	0.431350249 Hartree
34	BD*(1)C4-H9		0.020231517	0.495702752 Hartree
35	BD*(1)C5-H6		0.004900692	0.453477154 Hartree
36	BD*(1)C5-H7		0.011239715	0.443689884 Hartree
37	BD*(1)C5-H8		0.007145151	0.459361955 Hartree
38	BD*(1)C13-H14		0.004900692	0.453477154 Hartree
39	BD*(1)C13-H15		0.011239715	0.443689884 Hartree
40	BD*(1)C13-H16		0.007145151	0.459361955 Hartree
41	RY(1)C1	41	0.003397166	0.969845194 Hartree
42	RY(2)C1	42	0.002322760	1.122079707 Hartree
43	RY(3)C1	43	0.001559101	0.962825718 Hartree
44	RY(4)C1	44	0.001170328	1.443715673 Hartree
45	RY(5)C1	45	0.000277600	2.053353941 Hartree
46	RY(6)C1	46	0.000215561	2.023438195 Hartree
47	RY(7)C1	47	0.000083809	2.404007125 Hartree
48	RY(8)C1	48	0.000021320	1.988101491 Hartree
49	RY(9)C1	49	0.000005677	2.744068429 Hartree
50	RY(10)C1	50	0.000004254	2.819879917 Hartree
51	RY(1)C2	51	0.003784518	0.748149107 Hartree
52	RY(2)C2	52	0.002442156	1.364054802 Hartree
53	RY(3)C2	53	0.000962939	1.659699644 Hartree
54	RY(4)C2	54	0.000527014	0.916351930 Hartree
55	RY(5)C2	55	0.000093275	2.024760422 Hartree
56	RY(6)C2	56	0.000046123	1.566637049 Hartree
57	RY(7)C2	57	0.000033900	2.199927590 Hartree
58	RY(8)C2	58	0.000004448	2.326653020 Hartree
59	RY(9)C2	59	0.000002615	3.204542897 Hartree
60	RY(10)C2	60	0.000000713	2.343378451 Hartree
61	RY(1)C3	61	0.003784518	0.748149107 Hartree
62	RY(2)C3	62	0.002442156	1.364054802 Hartree
63	RY(3)C3	63	0.000962939	1.659699644 Hartree
64	RY(4)C3	64	0.000527014	0.916351930 Hartree
65	RY(5)C3	65	0.000093275	2.024760421 Hartree
66	RY(6)C3	66	0.000046123	1.566637049 Hartree
67	RY(7)C3	67	0.000033900	2.199927590 Hartree
68	RY(8)C3	68	0.000004448	2.326653016 Hartree
69	RY(9)C3	69	0.000002615	3.204542897 Hartree
70	RY(10)C3	70	0.000000713	2.343378456 Hartree
71	RY(1)C4	71	0.003397166	0.969845194 Hartree
72	RY(2)C4	72	0.002322760	1.122079707 Hartree
73	RY(3)C4	73	0.001559101	0.962825718 Hartree
74	RY(4)C4	74	0.001170328	1.443715673 Hartree
75	RY(5)C4	75	0.000277600	2.053353941 Hartree
76	RY(6)C4	76	0.000215561	2.023438195 Hartree
77	RY(7)C4	77	0.000083809	2.404007125 Hartree
78	RY(8)C4	78	0.000021320	1.988101492 Hartree
79	RY(9)C4	79	0.000005677	2.744068441 Hartree
80	RY(10)C4	80	0.000004254	2.819879904 Hartree
81	RY(1)C5	81	0.002387610	0.805811935 Hartree
82	RY(2)C5	82	0.000883904	1.248136681 Hartree
83	RY(3)C5	83	0.000233307	0.759951303 Hartree
84	RY(4)C5	84	0.000058222	2.080892004 Hartree
85	RY(5)C5	85	0.000024537	2.093428221 Hartree
86	RY(6)C5	86	0.000001904	2.211783466 Hartree
87	RY(7)C5	87	0.000002662	1.626301998 Hartree
88	RY(8)C5	88	0.000001287	2.044137667 Hartree
89	RY(9)C5	89	0.000000181	2.140149238 Hartree
90	RY(10)C5	90	0.000000803	2.607502904 Hartree
91	RY(1)H6	91	0.000737094	0.660643569 Hartree
92	RY(1)H7	92	0.001309644	0.665563559 Hartree
93	RY(1)H8	93	0.001010658	0.660797105 Hartree
94	RY(1)H9	94	0.001459879	0.661585107 Hartree
95	RY(1)H10	95	0.001287932	0.583923894 Hartree
96	RY(1)H11	96	0.001287932	0.583923894 Hartree
97	RY(1)H12	97	0.001459879	0.661585107 Hartree
98	RY(1)C13	98	0.002387610	0.805811935 Hartree
99	RY(2)C13	99	0.000883904	1.248136681 Hartree
100	RY(3)C13	100	0.000233307	0.759951303 Hartree
101	RY(4)C13	101	0.000058222	2.080892004 Hartree
102	RY(5)C13	102	0.000024537	2.093428222 Hartree
103	RY(6)C13	103	0.000001904	2.211783471 Hartree
104	RY(7)C13	104	0.000002662	1.626302001 Hartree
105	RY(8)C13	105	0.000001287	2.044137672 Hartree
106	RY(9)C13	106	0.000000181	2.140149231 Hartree
107	RY(10)C13	107	0.000000803	2.607502899 Hartree
108	RY(1)H14	108	0.000737094	0.660643569 Hartree
109	RY(1)H15	109	0.001309644	0.665563559 Hartree
110	RY(1)H16	110	0.001010658	0.660797105 Hartree

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