WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H8
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-157.227287616 Hartree
Dipole Moment	0.5052 Debye
Server	batch (361587)
CPU time	21.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.504604
2	C	0.231912
3	C	-0.391529
4	H	0.128970
5	H	0.128970
6	C	-0.504604
7	H	0.152366
8	H	0.151538
9	H	0.151538
10	H	0.152366
11	H	0.151538
12	H	0.151538

Molecular Orbitals

Display Range		- / 76
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.19164 Hartree
2	B2	2	-10.17811 Hartree
3	A1	2	-10.17809 Hartree
4	A1	2	-10.16612 Hartree
5	A1	2	-0.79979 Hartree
6	B2	2	-0.68908 Hartree
7	A1	2	-0.67451 Hartree
8	A1	2	-0.52024 Hartree
9	B2	2	-0.44783 Hartree
10	A1	2	-0.43921 Hartree
11	B1	2	-0.42736 Hartree
12	A2	2	-0.38334 Hartree
13	B2	2	-0.36790 Hartree
14	A1	2	-0.36090 Hartree
15	B2	2	-0.33479 Hartree
16	B1	2	-0.23957 Hartree
17	B1	0	0.03120 Hartree
18	A1	0	0.09682 Hartree
19	A1	0	0.13928 Hartree
20	B2	0	0.15110 Hartree
21	B2	0	0.15647 Hartree
22	A1	0	0.17459 Hartree
23	B1	0	0.17680 Hartree
24	A2	0	0.18669 Hartree
25	B2	0	0.21987 Hartree
26	A1	0	0.22852 Hartree
27	B2	0	0.31230 Hartree
28	A1	0	0.37953 Hartree
29	A1	0	0.51048 Hartree
30	B2	0	0.52621 Hartree
31	B1	0	0.52700 Hartree
32	A1	0	0.56243 Hartree
33	A2	0	0.58261 Hartree
34	A1	0	0.64368 Hartree
35	B1	0	0.66788 Hartree
36	A1	0	0.68754 Hartree
37	B2	0	0.73835 Hartree
38	B1	0	0.74330 Hartree
39	B2	0	0.79318 Hartree
40	A1	0	0.82418 Hartree
41	B2	0	0.85993 Hartree
42	B1	0	0.86630 Hartree
43	B2	0	0.89511 Hartree
44	A2	0	0.90041 Hartree
45	A1	0	0.93131 Hartree
46	A1	0	0.95195 Hartree
47	A1	0	0.97536 Hartree
48	B2	0	0.97728 Hartree
49	A1	0	1.14922 Hartree
50	A1	0	1.24067 Hartree
51	B2	0	1.24676 Hartree
52	B1	0	1.38769 Hartree
53	A2	0	1.44032 Hartree
54	B2	0	1.50110 Hartree
55	A2	0	1.69988 Hartree
56	B2	0	1.83105 Hartree
57	A1	0	1.85154 Hartree
58	B2	0	1.87975 Hartree
59	B1	0	1.92150 Hartree
60	A1	0	1.97707 Hartree
61	A1	0	2.05814 Hartree
62	A2	0	2.06847 Hartree
63	A1	0	2.18672 Hartree
64	B1	0	2.22462 Hartree
65	B2	0	2.26798 Hartree
66	B2	0	2.36638 Hartree
67	A1	0	2.40990 Hartree
68	A2	0	2.42725 Hartree
69	B1	0	2.45592 Hartree
70	A1	0	2.57595 Hartree
71	A1	0	2.84560 Hartree
72	B2	0	2.93225 Hartree
73	A1	0	4.10438 Hartree
74	A1	0	4.19079 Hartree
75	B2	0	4.28326 Hartree
76	A1	0	4.47889 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.69806
2	C	-0.01214
3	C	-0.44589
4	H	0.21415
5	H	0.21415
6	C	-0.69806
7	H	0.23833
8	H	0.23730
9	H	0.23730
10	H	0.23833
11	H	0.23730
12	H	0.23730

Natural Atomic Orbitals

Display Range		- / 76
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994496	-10.178065549 Hartree
2	C1 Val(2s)	1.105378292	-0.177638346 Hartree
3	C1 Ryd(3s)	0.000195971	1.274950171 Hartree
4	C1 Ryd(4s)	0.000025735	4.254090182 Hartree
5	C1 Val(2p)	1.238680159	-0.081991524 Hartree
6	C1 Ryd(3p)	0.000135354	0.642313556 Hartree
7	C1 Val(2p)	1.139474539	-0.058842334 Hartree
8	C1 Ryd(3p)	0.001352810	0.599638038 Hartree
9	C1 Val(2p)	1.206683049	-0.072060823 Hartree
10	C1 Ryd(3p)	0.001932640	0.635425830 Hartree
11	C1 Ryd(3d)	0.000157120	1.775443209 Hartree
12	C1 Ryd(3d)	0.001587630	2.177547792 Hartree
13	C1 Ryd(3d)	0.001109535	2.236063833 Hartree
14	C1 Ryd(3d)	0.001241232	2.220883287 Hartree
15	C1 Ryd(3d)	0.000107720	1.895113545 Hartree
16	C2 Cor(1s)	1.999996623	-10.191603424 Hartree
17	C2 Val(2s)	0.908930586	-0.077348649 Hartree
18	C2 Ryd(3s)	0.000490508	0.976555105 Hartree
19	C2 Ryd(4s)	0.000083828	4.328286382 Hartree
20	C2 Val(2p)	0.968309864	-0.081847207 Hartree
21	C2 Ryd(3p)	0.002477635	0.684931396 Hartree
22	C2 Val(2p)	1.029253929	-0.003904301 Hartree
23	C2 Ryd(3p)	0.003056432	1.042772026 Hartree
24	C2 Val(2p)	1.092597713	0.008763101 Hartree
25	C2 Ryd(3p)	0.003469481	0.814661722 Hartree
26	C2 Ryd(3d)	0.000201512	1.899559900 Hartree
27	C2 Ryd(3d)	0.001007659	1.975694143 Hartree
28	C2 Ryd(3d)	0.000862169	2.394025705 Hartree
29	C2 Ryd(3d)	0.000633065	2.185908084 Hartree
30	C2 Ryd(3d)	0.000773678	2.451129382 Hartree
31	C3 Cor(1s)	1.999996591	-10.166101878 Hartree
32	C3 Val(2s)	1.047976116	-0.112971115 Hartree
33	C3 Ryd(3s)	0.000372962	1.577771619 Hartree
34	C3 Ryd(4s)	0.000013639	3.539567908 Hartree
35	C3 Val(2p)	1.050267900	-0.097002251 Hartree
36	C3 Ryd(3p)	0.001252913	0.593238887 Hartree
37	C3 Val(2p)	1.209266093	-0.032647484 Hartree
38	C3 Ryd(3p)	0.003201631	0.989674638 Hartree
39	C3 Val(2p)	1.127493733	0.004082822 Hartree
40	C3 Ryd(3p)	0.002055882	0.560364481 Hartree
41	C3 Ryd(3d)	0.000006060	1.705232332 Hartree
42	C3 Ryd(3d)	0.000725020	1.938456163 Hartree
43	C3 Ryd(3d)	0.001293932	2.295801105 Hartree
44	C3 Ryd(3d)	0.001110859	2.051063442 Hartree
45	C3 Ryd(3d)	0.000861390	2.371133060 Hartree
46	H4 Val(1s)	0.784969570	0.108156053 Hartree
47	H4 Ryd(2s)	0.000880949	0.640510415 Hartree
48	H5 Val(1s)	0.784969570	0.108156053 Hartree
49	H5 Ryd(2s)	0.000880949	0.640510415 Hartree
50	C6 Cor(1s)	1.999994496	-10.178065549 Hartree
51	C6 Val(2s)	1.105378292	-0.177638346 Hartree
52	C6 Ryd(3s)	0.000195971	1.274950170 Hartree
53	C6 Ryd(4s)	0.000025735	4.254090182 Hartree
54	C6 Val(2p)	1.238680159	-0.081991524 Hartree
55	C6 Ryd(3p)	0.000135354	0.642313556 Hartree
56	C6 Val(2p)	1.139474539	-0.058842334 Hartree
57	C6 Ryd(3p)	0.001352810	0.599638038 Hartree
58	C6 Val(2p)	1.206683049	-0.072060823 Hartree
59	C6 Ryd(3p)	0.001932640	0.635425830 Hartree
60	C6 Ryd(3d)	0.000157120	1.775443209 Hartree
61	C6 Ryd(3d)	0.001587630	2.177547792 Hartree
62	C6 Ryd(3d)	0.001109535	2.236063833 Hartree
63	C6 Ryd(3d)	0.001241232	2.220883287 Hartree
64	C6 Ryd(3d)	0.000107720	1.895113545 Hartree
65	H7 Val(1s)	0.760789077	0.106179745 Hartree
66	H7 Ryd(2s)	0.000883434	0.669272582 Hartree
67	H8 Val(1s)	0.761486837	0.095586633 Hartree
68	H8 Ryd(2s)	0.001213656	0.670156156 Hartree
69	H9 Val(1s)	0.761486837	0.095586633 Hartree
70	H9 Ryd(2s)	0.001213656	0.670156156 Hartree
71	H10 Val(1s)	0.760789077	0.106179745 Hartree
72	H10 Ryd(2s)	0.000883434	0.669272582 Hartree
73	H11 Val(1s)	0.761486837	0.095586633 Hartree
74	H11 Ryd(2s)	0.001213656	0.670156156 Hartree
75	H12 Val(1s)	0.761486837	0.095586633 Hartree
76	H12 Ryd(2s)	0.001213656	0.670156156 Hartree

Natural Hybrid Orbitals

Display Range		- / 76
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994496	-10.178065549 Hartree
2	CR(1)C2 s(100.00%)	1.999996623	-10.191603424 Hartree
3	CR(1)C3 s(100.00%)	1.999996591	-10.166101878 Hartree
4	CR(1)C6 s(100.00%)	1.999994496	-10.178065549 Hartree
5	BD(1)C1(C2) 1s(29.30%)p2.41(70.65%)d0.00(0.06%)	1.000233011	-0.047148611 Hartree
6	BD(1)C2(C1) 2s(30.78%)p2.25(69.16%)d0.00(0.05%)	1.002032367	-0.044998561 Hartree
7	BD(1)C1(H10) 1s(24.26%)p3.12(75.66%)d0.00(0.08%)	1.234827217	-0.107282001 Hartree
8	BD(1)H10(C1) 10s(100.00%)	0.760788750	0.106561054 Hartree
9	BD(1)C1(H11) 1s(23.22%)p3.30(76.70%)d0.00(0.08%)	1.229811361	-0.109672901 Hartree
10	BD(1)H11(C1) 11s(100.00%)	0.761484026	0.096704657 Hartree
11	BD(1)C1(H12) 1s(23.22%)p3.30(76.70%)d0.00(0.08%)	1.229811361	-0.109672901 Hartree
12	BD(1)H12(C1) 12s(100.00%)	0.761484026	0.096704657 Hartree
13	BD(1)C2(C3) 2s(38.35%)p1.61(61.60%)d0.00(0.06%)	1.028909258	0.026508883 Hartree
14	BD(1)C3(C2) 3s(40.38%)p1.47(59.53%)d0.00(0.09%)	0.971369433	0.061022958 Hartree
15	BD(2)C2(C3) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.969120907	-0.083035657 Hartree
16	BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.052025101	-0.099212260 Hartree
17	BD(1)C2(C6) 2s(30.78%)p2.25(69.16%)d0.00(0.05%)	1.002032366	-0.044998561 Hartree
18	BD(1)C6(C2) 6s(29.30%)p2.41(70.65%)d0.00(0.06%)	1.000233011	-0.047148611 Hartree
19	BD(1)C3(H4) 3s(29.78%)p2.36(70.13%)d0.00(0.09%)	1.209264100	-0.089122575 Hartree
20	BD(1)H4(C3) 4s(100.00%)	0.784967159	0.109144695 Hartree
21	BD(1)C3(H5) 3s(29.78%)p2.36(70.13%)d0.00(0.09%)	1.209264100	-0.089122575 Hartree
22	BD(1)H5(C3) 5s(100.00%)	0.784967159	0.109144695 Hartree
23	BD(1)C6(H7) 6s(24.26%)p3.12(75.66%)d0.00(0.08%)	1.234827217	-0.107282001 Hartree
24	BD(1)H7(C6) 7s(100.00%)	0.760788750	0.106561054 Hartree
25	BD(1)C6(H8) 6s(23.22%)p3.30(76.70%)d0.00(0.08%)	1.229811361	-0.109672901 Hartree
26	BD(1)H8(C6) 8s(100.00%)	0.761484026	0.096704657 Hartree
27	BD(1)C6(H9) 6s(23.22%)p3.30(76.70%)d0.00(0.08%)	1.229811361	-0.109672901 Hartree
28	BD(1)H9(C6) 9s(100.00%)	0.761484026	0.096704657 Hartree
29	RY(1)C1 s(0.04%)p99.99(91.93%)d99.99(8.02%)	0.002557795	0.829460829 Hartree
30	RY(2)C1 s(0.00%)p1.00(24.91%)d3.01(75.09%)	0.000506384	1.753140589 Hartree
31	RY(3)C1 s(41.27%)p1.33(54.98%)d0.09(3.75%)	0.000248775	0.970343021 Hartree
32	RY(4)C1 s(54.70%)p0.72(39.63%)d0.10(5.67%)	0.000037199	1.442670610 Hartree
33	RY(5)C1 s(0.00%)p1.00(47.80%)d1.09(52.20%)	0.000018359	1.301143149 Hartree
34	RY(6)C1 s(16.17%)p0.22(3.51%)d4.97(80.32%)	0.000006689	2.216506642 Hartree
35	RY(7)C1 s(72.13%)p0.03(2.12%)d0.36(25.75%)	0.000001349	3.406371481 Hartree
36	RY(8)C1 s(5.38%)p0.88(4.74%)d16.70(89.88%)	0.000002249	2.071309752 Hartree
37	RY(9)C1 s(0.00%)p1.00(27.40%)d2.65(72.60%)	0.000000000	1.535879408 Hartree
38	RY(10)C1 s(10.32%)p0.32(3.26%)d8.37(86.42%)	0.000000037	2.167887348 Hartree
39	RY(1)C2 s(0.00%)p1.00(90.14%)d0.11(9.86%)	0.003384457	1.227830397 Hartree
40	RY(2)C2 s(6.96%)p13.07(90.93%)d0.30(2.11%)	0.003138517	0.873614412 Hartree
41	RY(3)C2 s(0.00%)p1.00(82.27%)d0.22(17.73%)	0.002674251	0.912769278 Hartree
42	RY(4)C2 s(6.19%)p0.11(0.67%)d15.05(93.14%)	0.000377434	2.288935594 Hartree
43	RY(5)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000201512	1.899559900 Hartree
44	RY(6)C2 s(92.89%)p0.03(2.74%)d0.05(4.37%)	0.000146697	2.828221592 Hartree
45	RY(7)C2 s(0.00%)p1.00(9.91%)d9.09(90.09%)	0.000129868	2.207041641 Hartree
46	RY(8)C2 s(44.16%)p0.07(3.30%)d1.19(52.54%)	0.000000412	1.864791004 Hartree
47	RY(9)C2 s(49.88%)p0.05(2.39%)d0.96(47.73%)	0.000000014	2.893902156 Hartree
48	RY(10)C2 s(0.00%)p1.00(17.81%)d4.62(82.19%)	0.000000000	1.749044712 Hartree
49	RY(1)C3 s(0.00%)p1.00(92.25%)d0.08(7.75%)	0.003362614	1.151857378 Hartree
50	RY(2)C3 s(11.42%)p7.40(84.45%)d0.36(4.14%)	0.000322936	0.800400119 Hartree
51	RY(3)C3 s(0.00%)p1.00(94.45%)d0.06(5.55%)	0.000220732	0.653556349 Hartree
52	RY(4)C3 s(54.74%)p0.00(0.02%)d0.83(45.24%)	0.000039366	1.657350110 Hartree
53	RY(5)C3 s(0.00%)p1.00(7.84%)d11.76(92.16%)	0.000021391	2.129474608 Hartree
54	RY(6)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000006060	1.705232332 Hartree
55	RY(7)C3 s(25.09%)p0.05(1.28%)d2.93(73.63%)	0.000001698	2.062859866 Hartree
56	RY(8)C3 s(0.00%)p1.00(5.62%)d16.80(94.38%)	0.000000000	1.880348710 Hartree
57	RY(9)C3 s(81.73%)p0.15(12.56%)d0.07(5.71%)	0.000000015	2.924649391 Hartree
58	RY(10)C3 s(27.08%)p0.07(1.81%)d2.63(71.10%)	0.000000584	2.634471195 Hartree
59	RY(1)H4 s(100.00%)	0.000883360	0.639521773 Hartree
60	RY(1)H5 s(100.00%)	0.000883360	0.639521773 Hartree
61	RY(1)C6 s(0.04%)p99.99(91.93%)d99.99(8.02%)	0.002557795	0.829460829 Hartree
62	RY(2)C6 s(0.00%)p1.00(24.91%)d3.01(75.09%)	0.000506384	1.753140589 Hartree
63	RY(3)C6 s(41.27%)p1.33(54.98%)d0.09(3.75%)	0.000248775	0.970343021 Hartree
64	RY(4)C6 s(54.70%)p0.72(39.63%)d0.10(5.67%)	0.000037199	1.442670611 Hartree
65	RY(5)C6 s(0.00%)p1.00(47.80%)d1.09(52.20%)	0.000018359	1.301143149 Hartree
66	RY(6)C6 s(16.17%)p0.22(3.51%)d4.97(80.32%)	0.000006689	2.216506643 Hartree
67	RY(7)C6 s(72.13%)p0.03(2.12%)d0.36(25.75%)	0.000001349	3.406371490 Hartree
68	RY(8)C6 s(5.38%)p0.88(4.74%)d16.70(89.88%)	0.000002249	2.071309749 Hartree
69	RY(9)C6 s(0.00%)p1.00(27.40%)d2.65(72.60%)	0.000000000	1.535879408 Hartree
70	RY(10)C6 s(10.32%)p0.32(3.26%)d8.37(86.42%)	0.000000037	2.167887340 Hartree
71	RY(1)H7 s(100.00%)	0.000883761	0.668891272 Hartree
72	RY(1)H8 s(100.00%)	0.001216467	0.669038132 Hartree
73	RY(1)H9 s(100.00%)	0.001216467	0.669038132 Hartree
74	RY(1)H10 s(100.00%)	0.000883761	0.668891272 Hartree
75	RY(1)H11 s(100.00%)	0.001216467	0.669038132 Hartree
76	RY(1)H12 s(100.00%)	0.001216467	0.669038132 Hartree

Natural Bond Orbitals

Display Range		- / 76
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	126	1.999994496	-10.178065549 Hartree
2	CR(1)C2	127	1.999996623	-10.191603424 Hartree
3	CR(1)C3	128	1.999996591	-10.166101878 Hartree
4	CR(1)C6	129	1.999994496	-10.178065549 Hartree
5	BD(1)C1-C2	130, 131	1.983072016	-0.523815122 Hartree
6	BD(1)C1-H10	132, 133	1.990636155	-0.462488829 Hartree
7	BD(1)C1-H11	134, 135	1.981255448	-0.460844332 Hartree
8	BD(1)C1-H12	136, 137	1.981255448	-0.460844332 Hartree
9	BD(1)C2-C3	138, 139	1.987546760	-0.600344256 Hartree
10	BD(2)C2-C3	140, 141	1.962919711	-0.251298771 Hartree
11	BD(1)C2-C6	142, 143	1.983072016	-0.523815122 Hartree
12	BD(1)C3-H4	144, 145	1.986004248	-0.467543733 Hartree
13	BD(1)C3-H5	146, 147	1.986004248	-0.467543733 Hartree
14	BD(1)C6-H7	148, 149	1.990636155	-0.462488829 Hartree
15	BD(1)C6-H8	150, 151	1.981255448	-0.460844332 Hartree
16	BD(1)C6-H9	152, 153	1.981255448	-0.460844332 Hartree
17	BD*(1)C1-C2		0.019193362	0.431667950 Hartree
18	BD*(1)C1-H10		0.004979811	0.461767882 Hartree
19	BD*(1)C1-H11		0.010039940	0.447876089 Hartree
20	BD*(1)C1-H12		0.010039940	0.447876089 Hartree
21	BD*(1)C2-C3		0.012731930	0.687876097 Hartree
22	BD*(2)C2-C3		0.058226298	0.069050853 Hartree
23	BD*(1)C2-C6		0.019193362	0.431667950 Hartree
24	BD*(1)C3-H4		0.008227011	0.487565852 Hartree
25	BD*(1)C3-H5		0.008227011	0.487565852 Hartree
26	BD*(1)C6-H7		0.004979811	0.461767882 Hartree
27	BD*(1)C6-H8		0.010039940	0.447876089 Hartree
28	BD*(1)C6-H9		0.010039940	0.447876089 Hartree
29	RY(1)C1	154	0.002557795	0.829460829 Hartree
30	RY(2)C1	155	0.000506384	1.753140589 Hartree
31	RY(3)C1	156	0.000248775	0.970343021 Hartree
32	RY(4)C1	157	0.000037199	1.442670610 Hartree
33	RY(5)C1	158	0.000018359	1.301143149 Hartree
34	RY(6)C1	159	0.000006689	2.216506642 Hartree
35	RY(7)C1	160	0.000001349	3.406371481 Hartree
36	RY(8)C1	161	0.000002249	2.071309752 Hartree
37	RY(9)C1	162	0.000000000	1.535879408 Hartree
38	RY(10)C1	163	0.000000037	2.167887348 Hartree
39	RY(1)C2	164	0.003384457	1.227830397 Hartree
40	RY(2)C2	165	0.003138517	0.873614412 Hartree
41	RY(3)C2	166	0.002674251	0.912769278 Hartree
42	RY(4)C2	167	0.000377434	2.288935594 Hartree
43	RY(5)C2	168	0.000201512	1.899559900 Hartree
44	RY(6)C2	169	0.000146697	2.828221592 Hartree
45	RY(7)C2	170	0.000129868	2.207041641 Hartree
46	RY(8)C2	171	0.000000412	1.864791004 Hartree
47	RY(9)C2	172	0.000000014	2.893902156 Hartree
48	RY(10)C2	173	0.000000000	1.749044712 Hartree
49	RY(1)C3	174	0.003362614	1.151857378 Hartree
50	RY(2)C3	175	0.000322936	0.800400119 Hartree
51	RY(3)C3	176	0.000220732	0.653556349 Hartree
52	RY(4)C3	177	0.000039366	1.657350110 Hartree
53	RY(5)C3	178	0.000021391	2.129474608 Hartree
54	RY(6)C3	179	0.000006060	1.705232332 Hartree
55	RY(7)C3	180	0.000001698	2.062859866 Hartree
56	RY(8)C3	181	0.000000000	1.880348710 Hartree
57	RY(9)C3	182	0.000000015	2.924649391 Hartree
58	RY(10)C3	183	0.000000584	2.634471195 Hartree
59	RY(1)H4	184	0.000883360	0.639521773 Hartree
60	RY(1)H5	185	0.000883360	0.639521773 Hartree
61	RY(1)C6	186	0.002557795	0.829460829 Hartree
62	RY(2)C6	187	0.000506384	1.753140589 Hartree
63	RY(3)C6	188	0.000248775	0.970343021 Hartree
64	RY(4)C6	189	0.000037199	1.442670611 Hartree
65	RY(5)C6	190	0.000018359	1.301143149 Hartree
66	RY(6)C6	191	0.000006689	2.216506643 Hartree
67	RY(7)C6	192	0.000001349	3.406371490 Hartree
68	RY(8)C6	193	0.000002249	2.071309749 Hartree
69	RY(9)C6	194	0.000000000	1.535879408 Hartree
70	RY(10)C6	195	0.000000037	2.167887340 Hartree
71	RY(1)H7	196	0.000883761	0.668891272 Hartree
72	RY(1)H8	197	0.001216467	0.669038132 Hartree
73	RY(1)H9	198	0.001216467	0.669038132 Hartree
74	RY(1)H10	199	0.000883761	0.668891272 Hartree
75	RY(1)H11	200	0.001216467	0.669038132 Hartree
76	RY(1)H12	201	0.001216467	0.669038132 Hartree

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