WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H10
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-158.44897304 Hartree
Dipole Moment	0.0718 Debye
Server	batch (116428)
CPU time	3.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.440051
2	C	-0.253314
3	C	-0.253314
4	C	-0.440051
5	H	0.139586
6	H	0.143328
7	H	0.143328
8	H	0.133561
9	H	0.133561
10	H	0.133561
11	H	0.133561
12	H	0.139586
13	H	0.143328
14	H	0.143328

Molecular Orbitals

Display Range		- / 80
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.17626 Hartree
2	B2	2	-10.17609 Hartree
3	B2	2	-10.16923 Hartree
4	A1	2	-10.16922 Hartree
5	A1	2	-0.78238 Hartree
6	B2	2	-0.71353 Hartree
7	A1	2	-0.63915 Hartree
8	B2	2	-0.55587 Hartree
9	B1	2	-0.45914 Hartree
10	A1	2	-0.44255 Hartree
11	A2	2	-0.40328 Hartree
12	A1	2	-0.38462 Hartree
13	B2	2	-0.37215 Hartree
14	B1	2	-0.36069 Hartree
15	B2	2	-0.32334 Hartree
16	A1	2	-0.31815 Hartree
17	A2	2	-0.30484 Hartree
18	A1	0	0.08535 Hartree
19	B1	0	0.12825 Hartree
20	A1	0	0.12957 Hartree
21	B1	0	0.15137 Hartree
22	B2	0	0.15362 Hartree
23	A1	0	0.16702 Hartree
24	B2	0	0.18673 Hartree
25	B2	0	0.20031 Hartree
26	A1	0	0.20167 Hartree
27	A2	0	0.20849 Hartree
28	B2	0	0.25826 Hartree
29	A2	0	0.25956 Hartree
30	B2	0	0.31528 Hartree
31	A1	0	0.50896 Hartree
32	A1	0	0.51344 Hartree
33	B1	0	0.53071 Hartree
34	A2	0	0.59126 Hartree
35	A1	0	0.60041 Hartree
36	B2	0	0.60253 Hartree
37	B1	0	0.64694 Hartree
38	B2	0	0.65993 Hartree
39	A1	0	0.67823 Hartree
40	B2	0	0.73695 Hartree
41	A2	0	0.85419 Hartree
42	B1	0	0.86363 Hartree
43	A1	0	0.87651 Hartree
44	B1	0	0.87862 Hartree
45	B2	0	0.88138 Hartree
46	B2	0	0.88639 Hartree
47	A1	0	0.91496 Hartree
48	A2	0	0.91895 Hartree
49	A1	0	0.96735 Hartree
50	B2	0	0.97401 Hartree
51	A1	0	1.00898 Hartree
52	A2	0	1.01286 Hartree
53	B2	0	1.03192 Hartree
54	A1	0	1.35240 Hartree
55	B2	0	1.36649 Hartree
56	B1	0	1.42930 Hartree
57	A1	0	1.46110 Hartree
58	B2	0	1.65544 Hartree
59	A1	0	1.76175 Hartree
60	B2	0	1.81862 Hartree
61	A2	0	1.84560 Hartree
62	A1	0	1.92447 Hartree
63	B1	0	1.95301 Hartree
64	B2	0	1.99959 Hartree
65	A1	0	2.03850 Hartree
66	A2	0	2.08506 Hartree
67	B1	0	2.18987 Hartree
68	B2	0	2.24367 Hartree
69	B1	0	2.28834 Hartree
70	A1	0	2.31131 Hartree
71	B2	0	2.38010 Hartree
72	A2	0	2.38375 Hartree
73	A2	0	2.44207 Hartree
74	A1	0	2.53600 Hartree
75	B2	0	2.64673 Hartree
76	B2	0	2.72708 Hartree
77	A1	0	4.10275 Hartree
78	B2	0	4.27592 Hartree
79	A1	0	4.32665 Hartree
80	B2	0	4.56614 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67959
2	C	-0.46335
3	C	-0.46335
4	C	-0.67959
5	H	0.23311
6	H	0.22464
7	H	0.22464
8	H	0.23028
9	H	0.23028
10	H	0.23028
11	H	0.23028
12	H	0.23311
13	H	0.22464
14	H	0.22464

Natural Atomic Orbitals

Display Range		- / 80
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997150	-10.169206370 Hartree
2	C1 Val(2s)	1.106730587	-0.175890626 Hartree
3	C1 Ryd(3s)	0.000336509	1.301656186 Hartree
4	C1 Ryd(4s)	0.000026104	4.260336890 Hartree
5	C1 Val(2p)	1.235822704	-0.069284613 Hartree
6	C1 Ryd(3p)	0.000867482	0.653761302 Hartree
7	C1 Val(2p)	1.209323537	-0.066876513 Hartree
8	C1 Ryd(3p)	0.001836378	0.751168278 Hartree
9	C1 Val(2p)	1.119730226	-0.048229974 Hartree
10	C1 Ryd(3p)	0.000699631	0.575669342 Hartree
11	C1 Ryd(3d)	0.000274963	1.864475348 Hartree
12	C1 Ryd(3d)	0.001431752	2.139306268 Hartree
13	C1 Ryd(3d)	0.000477469	2.015491370 Hartree
14	C1 Ryd(3d)	0.001470768	2.187841943 Hartree
15	C1 Ryd(3d)	0.000564385	2.033191690 Hartree
16	C2 Cor(1s)	1.999997122	-10.176146367 Hartree
17	C2 Val(2s)	1.047397715	-0.157398528 Hartree
18	C2 Ryd(3s)	0.000672995	1.408117754 Hartree
19	C2 Ryd(4s)	0.000037485	4.318389632 Hartree
20	C2 Val(2p)	1.237486035	-0.066345519 Hartree
21	C2 Ryd(3p)	0.003246884	0.809988864 Hartree
22	C2 Val(2p)	1.055641017	-0.035150338 Hartree
23	C2 Ryd(3p)	0.000860988	0.626393971 Hartree
24	C2 Val(2p)	1.112520894	-0.045255363 Hartree
25	C2 Ryd(3p)	0.001489975	0.661228454 Hartree
26	C2 Ryd(3d)	0.000699160	1.965961814 Hartree
27	C2 Ryd(3d)	0.001258416	2.117211929 Hartree
28	C2 Ryd(3d)	0.000645725	2.062155655 Hartree
29	C2 Ryd(3d)	0.000929845	2.182528718 Hartree
30	C2 Ryd(3d)	0.000469315	2.105510171 Hartree
31	C3 Cor(1s)	1.999997122	-10.176146367 Hartree
32	C3 Val(2s)	1.047397715	-0.157398528 Hartree
33	C3 Ryd(3s)	0.000672995	1.408117754 Hartree
34	C3 Ryd(4s)	0.000037485	4.318389632 Hartree
35	C3 Val(2p)	1.237486035	-0.066345519 Hartree
36	C3 Ryd(3p)	0.003246884	0.809988864 Hartree
37	C3 Val(2p)	1.055641017	-0.035150338 Hartree
38	C3 Ryd(3p)	0.000860988	0.626393971 Hartree
39	C3 Val(2p)	1.112520894	-0.045255363 Hartree
40	C3 Ryd(3p)	0.001489975	0.661228454 Hartree
41	C3 Ryd(3d)	0.000699160	1.965961814 Hartree
42	C3 Ryd(3d)	0.001258416	2.117211929 Hartree
43	C3 Ryd(3d)	0.000645725	2.062155655 Hartree
44	C3 Ryd(3d)	0.000929845	2.182528718 Hartree
45	C3 Ryd(3d)	0.000469315	2.105510171 Hartree
46	C4 Cor(1s)	1.999997150	-10.169206370 Hartree
47	C4 Val(2s)	1.106730587	-0.175890626 Hartree
48	C4 Ryd(3s)	0.000336509	1.301656186 Hartree
49	C4 Ryd(4s)	0.000026104	4.260336890 Hartree
50	C4 Val(2p)	1.235822704	-0.069284613 Hartree
51	C4 Ryd(3p)	0.000867482	0.653761302 Hartree
52	C4 Val(2p)	1.209323537	-0.066876513 Hartree
53	C4 Ryd(3p)	0.001836378	0.751168278 Hartree
54	C4 Val(2p)	1.119730226	-0.048229974 Hartree
55	C4 Ryd(3p)	0.000699631	0.575669342 Hartree
56	C4 Ryd(3d)	0.000274963	1.864475348 Hartree
57	C4 Ryd(3d)	0.001431752	2.139306268 Hartree
58	C4 Ryd(3d)	0.000477469	2.015491370 Hartree
59	C4 Ryd(3d)	0.001470768	2.187841943 Hartree
60	C4 Ryd(3d)	0.000564385	2.033191690 Hartree
61	H5 Val(1s)	0.766082753	0.109098296 Hartree
62	H5 Ryd(2s)	0.000808213	0.665914515 Hartree
63	H6 Val(1s)	0.774451681	0.106665836 Hartree
64	H6 Ryd(2s)	0.000906269	0.697230718 Hartree
65	H7 Val(1s)	0.774451681	0.106665836 Hartree
66	H7 Ryd(2s)	0.000906269	0.697230718 Hartree
67	H8 Val(1s)	0.768390367	0.112506332 Hartree
68	H8 Ryd(2s)	0.001334594	0.667238512 Hartree
69	H9 Val(1s)	0.768390367	0.112506332 Hartree
70	H9 Ryd(2s)	0.001334594	0.667238512 Hartree
71	H10 Val(1s)	0.768390367	0.112506332 Hartree
72	H10 Ryd(2s)	0.001334594	0.667238512 Hartree
73	H11 Val(1s)	0.768390367	0.112506332 Hartree
74	H11 Ryd(2s)	0.001334594	0.667238512 Hartree
75	H12 Val(1s)	0.766082753	0.109098296 Hartree
76	H12 Ryd(2s)	0.000808213	0.665914515 Hartree
77	H13 Val(1s)	0.774451681	0.106665836 Hartree
78	H13 Ryd(2s)	0.000906269	0.697230718 Hartree
79	H14 Val(1s)	0.774451681	0.106665836 Hartree
80	H14 Ryd(2s)	0.000906269	0.697230718 Hartree

Natural Hybrid Orbitals

Display Range		- / 80
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997150	-10.169206370 Hartree
2	CR(1)C2 s(100.00%)	1.999997122	-10.176146367 Hartree
3	CR(1)C3 s(100.00%)	1.999997122	-10.176146367 Hartree
4	CR(1)C4 s(100.00%)	1.999997150	-10.169206370 Hartree
5	BD(1)C1(C2) 1s(28.63%)p2.49(71.31%)d0.00(0.05%)	0.998302724	-0.049544039 Hartree
6	BD(1)C2(C1) 2s(27.37%)p2.65(72.59%)d0.00(0.05%)	1.001716969	-0.049725360 Hartree
7	BD(1)C1(H12) 1s(23.73%)p3.21(76.18%)d0.00(0.09%)	1.227940499	-0.096866021 Hartree
8	BD(1)H12(C1) 12s(100.00%)	0.766082697	0.109256434 Hartree
9	BD(1)C1(H13) 1s(23.81%)p3.20(76.10%)d0.00(0.09%)	1.225057067	-0.098398344 Hartree
10	BD(1)H13(C1) 13s(100.00%)	0.774450750	0.107310152 Hartree
11	BD(1)C1(H14) 1s(23.81%)p3.20(76.10%)d0.00(0.09%)	1.225057067	-0.098398344 Hartree
12	BD(1)H14(C1) 14s(100.00%)	0.774450750	0.107310152 Hartree
13	BD(1)C2(C3) 2s(27.49%)p2.64(72.46%)d0.00(0.05%)	1.002745529	-0.052758235 Hartree
14	BD(1)C3(C2) 3s(27.49%)p2.64(72.46%)d0.00(0.05%)	1.002745529	-0.052758235 Hartree
15	BD(1)C2(H10) 2s(22.58%)p3.42(77.33%)d0.00(0.09%)	1.226451272	-0.092015701 Hartree
16	BD(1)H10(C2) 10s(100.00%)	0.768388647	0.113381719 Hartree
17	BD(1)C2(H11) 2s(22.58%)p3.42(77.33%)d0.00(0.09%)	1.226451272	-0.092015701 Hartree
18	BD(1)H11(C2) 11s(100.00%)	0.768388647	0.113381719 Hartree
19	BD(1)C3(C4) 3s(27.37%)p2.65(72.59%)d0.00(0.05%)	1.001716969	-0.049725360 Hartree
20	BD(1)C4(C3) 4s(28.63%)p2.49(71.31%)d0.00(0.05%)	0.998302724	-0.049544039 Hartree
21	BD(1)C3(H8) 3s(22.58%)p3.42(77.33%)d0.00(0.09%)	1.226451272	-0.092015701 Hartree
22	BD(1)H8(C3) 8s(100.00%)	0.768388647	0.113381719 Hartree
23	BD(1)C3(H9) 3s(22.58%)p3.42(77.33%)d0.00(0.09%)	1.226451272	-0.092015701 Hartree
24	BD(1)H9(C3) 9s(100.00%)	0.768388647	0.113381719 Hartree
25	BD(1)C4(H5) 4s(23.73%)p3.21(76.18%)d0.00(0.09%)	1.227940499	-0.096866021 Hartree
26	BD(1)H5(C4) 5s(100.00%)	0.766082697	0.109256434 Hartree
27	BD(1)C4(H6) 4s(23.81%)p3.20(76.10%)d0.00(0.09%)	1.225057067	-0.098398344 Hartree
28	BD(1)H6(C4) 6s(100.00%)	0.774450750	0.107310152 Hartree
29	BD(1)C4(H7) 4s(23.81%)p3.20(76.10%)d0.00(0.09%)	1.225057067	-0.098398344 Hartree
30	BD(1)H7(C4) 7s(100.00%)	0.774450750	0.107310152 Hartree
31	RY(1)C1 s(2.80%)p31.30(87.70%)d3.39(9.50%)	0.001754620	0.977579093 Hartree
32	RY(2)C1 s(0.00%)p1.00(74.09%)d0.35(25.91%)	0.001152506	1.072942310 Hartree
33	RY(3)C1 s(64.77%)p0.00(0.09%)d0.54(35.13%)	0.000213373	1.724684268 Hartree
34	RY(4)C1 s(5.61%)p16.23(91.03%)d0.60(3.36%)	0.000097301	0.781023188 Hartree
35	RY(5)C1 s(28.11%)p0.47(13.27%)d2.09(58.62%)	0.000011354	1.897665364 Hartree
36	RY(6)C1 s(0.00%)p1.00(9.30%)d9.75(90.70%)	0.000003717	1.888638682 Hartree
37	RY(7)C1 s(0.00%)p1.00(16.73%)d4.98(83.27%)	0.000000701	1.690866282 Hartree
38	RY(8)C1 s(13.66%)p0.36(4.86%)d5.97(81.49%)	0.000001465	2.015414631 Hartree
39	RY(9)C1 s(79.51%)p0.03(2.58%)d0.23(17.91%)	0.000000013	3.402860494 Hartree
40	RY(10)C1 s(5.55%)p0.12(0.65%)d16.91(93.80%)	0.000000085	2.314149323 Hartree
41	RY(1)C2 s(0.00%)p1.00(92.42%)d0.08(7.58%)	0.003176352	0.986023026 Hartree
42	RY(2)C2 s(1.93%)p41.57(80.32%)d9.18(17.75%)	0.001567319	0.921429291 Hartree
43	RY(3)C2 s(7.03%)p10.94(76.89%)d2.29(16.08%)	0.000670769	0.974586374 Hartree
44	RY(4)C2 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000260569	1.884731513 Hartree
45	RY(5)C2 s(90.09%)p0.08(6.92%)d0.03(2.99%)	0.000198069	1.880896494 Hartree
46	RY(6)C2 s(1.34%)p7.29(9.81%)d66.06(88.84%)	0.000101237	2.030878898 Hartree
47	RY(7)C2 s(45.08%)p0.34(15.43%)d0.88(39.49%)	0.000009115	2.589440640 Hartree
48	RY(8)C2 s(0.00%)p1.00(7.68%)d12.03(92.32%)	0.000007838	2.017706079 Hartree
49	RY(9)C2 s(45.39%)p0.07(3.26%)d1.13(51.35%)	0.000000032	2.969434619 Hartree
50	RY(10)C2 s(9.11%)p0.83(7.54%)d9.15(83.35%)	0.000000109	1.984725278 Hartree
51	RY(1)C3 s(0.00%)p1.00(92.42%)d0.08(7.58%)	0.003176352	0.986023026 Hartree
52	RY(2)C3 s(1.93%)p41.57(80.32%)d9.18(17.75%)	0.001567319	0.921429291 Hartree
53	RY(3)C3 s(7.03%)p10.94(76.89%)d2.29(16.08%)	0.000670769	0.974586374 Hartree
54	RY(4)C3 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000260569	1.884731513 Hartree
55	RY(5)C3 s(90.09%)p0.08(6.92%)d0.03(2.99%)	0.000198069	1.880896494 Hartree
56	RY(6)C3 s(1.34%)p7.29(9.81%)d66.06(88.84%)	0.000101237	2.030878898 Hartree
57	RY(7)C3 s(45.08%)p0.34(15.43%)d0.88(39.49%)	0.000009115	2.589440638 Hartree
58	RY(8)C3 s(0.00%)p1.00(7.68%)d12.03(92.32%)	0.000007838	2.017706079 Hartree
59	RY(9)C3 s(45.39%)p0.07(3.26%)d1.13(51.35%)	0.000000032	2.969434624 Hartree
60	RY(10)C3 s(9.11%)p0.83(7.54%)d9.15(83.35%)	0.000000109	1.984725276 Hartree
61	RY(1)C4 s(2.80%)p31.30(87.70%)d3.39(9.50%)	0.001754620	0.977579093 Hartree
62	RY(2)C4 s(0.00%)p1.00(74.09%)d0.35(25.91%)	0.001152506	1.072942310 Hartree
63	RY(3)C4 s(64.77%)p0.00(0.09%)d0.54(35.13%)	0.000213373	1.724684268 Hartree
64	RY(4)C4 s(5.61%)p16.23(91.03%)d0.60(3.36%)	0.000097301	0.781023188 Hartree
65	RY(5)C4 s(28.11%)p0.47(13.27%)d2.09(58.62%)	0.000011354	1.897665362 Hartree
66	RY(6)C4 s(0.00%)p1.00(9.30%)d9.75(90.70%)	0.000003717	1.888638682 Hartree
67	RY(7)C4 s(0.00%)p1.00(16.73%)d4.98(83.27%)	0.000000701	1.690866282 Hartree
68	RY(8)C4 s(13.66%)p0.36(4.86%)d5.97(81.49%)	0.000001465	2.015414631 Hartree
69	RY(9)C4 s(79.51%)p0.03(2.58%)d0.23(17.91%)	0.000000013	3.402860405 Hartree
70	RY(10)C4 s(5.55%)p0.12(0.65%)d16.91(93.80%)	0.000000085	2.314149415 Hartree
71	RY(1)H5 s(100.00%)	0.000808269	0.665756377 Hartree
72	RY(1)H6 s(100.00%)	0.000907200	0.696586401 Hartree
73	RY(1)H7 s(100.00%)	0.000907200	0.696586401 Hartree
74	RY(1)H8 s(100.00%)	0.001336313	0.666363125 Hartree
75	RY(1)H9 s(100.00%)	0.001336313	0.666363125 Hartree
76	RY(1)H10 s(100.00%)	0.001336313	0.666363125 Hartree
77	RY(1)H11 s(100.00%)	0.001336313	0.666363125 Hartree
78	RY(1)H12 s(100.00%)	0.000808269	0.665756377 Hartree
79	RY(1)H13 s(100.00%)	0.000907200	0.696586401 Hartree
80	RY(1)H14 s(100.00%)	0.000907200	0.696586401 Hartree

Natural Bond Orbitals

Display Range		- / 80
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	3989	1.999997150	-10.169206370 Hartree
2	CR(1)C2	3990	1.999997122	-10.176146367 Hartree
3	CR(1)C3	3991	1.999997122	-10.176146367 Hartree
4	CR(1)C4	3992	1.999997150	-10.169206370 Hartree
5	BD(1)C1-C2	3993, 3994	1.993207732	-0.500039767 Hartree
6	BD(1)C1-H12	3995, 3996	1.989142283	-0.453016558 Hartree
7	BD(1)C1-H13	3997, 3998	1.991267440	-0.454229659 Hartree
8	BD(1)C1-H14	3999, 4000	1.991267440	-0.454229659 Hartree
9	BD(1)C2-C3	4001, 4002	1.988095886	-0.488200887 Hartree
10	BD(1)C2-H10	4003, 4004	1.984497207	-0.446188421 Hartree
11	BD(1)C2-H11	4005, 4006	1.984497207	-0.446188421 Hartree
12	BD(1)C3-C4	4007, 4008	1.993207732	-0.500039767 Hartree
13	BD(1)C3-H8	4009, 4010	1.984497207	-0.446188421 Hartree
14	BD(1)C3-H9	4011, 4012	1.984497207	-0.446188421 Hartree
15	BD(1)C4-H5	4013, 4014	1.989142283	-0.453016558 Hartree
16	BD(1)C4-H6	4015, 4016	1.991267440	-0.454229659 Hartree
17	BD(1)C4-H7	4017, 4018	1.991267440	-0.454229659 Hartree
18	BD*(1)C1-C2		0.006811960	0.400770368 Hartree
19	BD*(1)C1-H12		0.004880913	0.465406971 Hartree
20	BD*(1)C1-H13		0.008240377	0.463141467 Hartree
21	BD*(1)C1-H14		0.008240377	0.463141467 Hartree
22	BD*(1)C2-C3		0.017395172	0.382684416 Hartree
23	BD*(1)C2-H10		0.010342712	0.467554438 Hartree
24	BD*(1)C2-H11		0.010342712	0.467554438 Hartree
25	BD*(1)C3-C4		0.006811960	0.400770368 Hartree
26	BD*(1)C3-H8		0.010342712	0.467554438 Hartree
27	BD*(1)C3-H9		0.010342712	0.467554438 Hartree
28	BD*(1)C4-H5		0.004880913	0.465406971 Hartree
29	BD*(1)C4-H6		0.008240377	0.463141467 Hartree
30	BD*(1)C4-H7		0.008240377	0.463141467 Hartree
31	RY(1)C1	4019	0.001754620	0.977579093 Hartree
32	RY(2)C1	4020	0.001152506	1.072942310 Hartree
33	RY(3)C1	4021	0.000213373	1.724684268 Hartree
34	RY(4)C1	4022	0.000097301	0.781023188 Hartree
35	RY(5)C1	4023	0.000011354	1.897665364 Hartree
36	RY(6)C1	4024	0.000003717	1.888638682 Hartree
37	RY(7)C1	4025	0.000000701	1.690866282 Hartree
38	RY(8)C1	4026	0.000001465	2.015414631 Hartree
39	RY(9)C1	4027	0.000000013	3.402860494 Hartree
40	RY(10)C1	4028	0.000000085	2.314149323 Hartree
41	RY(1)C2	4029	0.003176352	0.986023026 Hartree
42	RY(2)C2	4030	0.001567319	0.921429291 Hartree
43	RY(3)C2	4031	0.000670769	0.974586374 Hartree
44	RY(4)C2	4032	0.000260569	1.884731513 Hartree
45	RY(5)C2	4033	0.000198069	1.880896494 Hartree
46	RY(6)C2	4034	0.000101237	2.030878898 Hartree
47	RY(7)C2	4035	0.000009115	2.589440640 Hartree
48	RY(8)C2	4036	0.000007838	2.017706079 Hartree
49	RY(9)C2	4037	0.000000032	2.969434619 Hartree
50	RY(10)C2	4038	0.000000109	1.984725278 Hartree
51	RY(1)C3	4039	0.003176352	0.986023026 Hartree
52	RY(2)C3	4040	0.001567319	0.921429291 Hartree
53	RY(3)C3	4041	0.000670769	0.974586374 Hartree
54	RY(4)C3	4042	0.000260569	1.884731513 Hartree
55	RY(5)C3	4043	0.000198069	1.880896494 Hartree
56	RY(6)C3	4044	0.000101237	2.030878898 Hartree
57	RY(7)C3	4045	0.000009115	2.589440638 Hartree
58	RY(8)C3	4046	0.000007838	2.017706079 Hartree
59	RY(9)C3	4047	0.000000032	2.969434624 Hartree
60	RY(10)C3	4048	0.000000109	1.984725276 Hartree
61	RY(1)C4	4049	0.001754620	0.977579093 Hartree
62	RY(2)C4	4050	0.001152506	1.072942310 Hartree
63	RY(3)C4	4051	0.000213373	1.724684268 Hartree
64	RY(4)C4	4052	0.000097301	0.781023188 Hartree
65	RY(5)C4	4053	0.000011354	1.897665362 Hartree
66	RY(6)C4	4054	0.000003717	1.888638682 Hartree
67	RY(7)C4	4055	0.000000701	1.690866282 Hartree
68	RY(8)C4	4056	0.000001465	2.015414631 Hartree
69	RY(9)C4	4057	0.000000013	3.402860405 Hartree
70	RY(10)C4	4058	0.000000085	2.314149415 Hartree
71	RY(1)H5	4059	0.000808269	0.665756377 Hartree
72	RY(1)H6	4060	0.000907200	0.696586401 Hartree
73	RY(1)H7	4061	0.000907200	0.696586401 Hartree
74	RY(1)H8	4062	0.001336313	0.666363125 Hartree
75	RY(1)H9	4063	0.001336313	0.666363125 Hartree
76	RY(1)H10	4064	0.001336313	0.666363125 Hartree
77	RY(1)H11	4065	0.001336313	0.666363125 Hartree
78	RY(1)H12	4066	0.000808269	0.665756377 Hartree
79	RY(1)H13	4067	0.000907200	0.696586401 Hartree
80	RY(1)H14	4068	0.000907200	0.696586401 Hartree

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