WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H9N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-174.4778605 Hartree
Dipole Moment	0.9870 Debye
Server	batch (428941)
CPU time	32.3 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 78
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.31150 Hartree
2	-	2	-10.20224 Hartree
3	-	2	-10.19627 Hartree
4	-	2	-10.16801 Hartree
5	-	2	-0.89199 Hartree
6	-	2	-0.73610 Hartree
7	-	2	-0.66338 Hartree
8	-	2	-0.58246 Hartree
9	-	2	-0.48922 Hartree
10	-	2	-0.45221 Hartree
11	-	2	-0.42707 Hartree
12	-	2	-0.39664 Hartree
13	-	2	-0.38495 Hartree
14	-	2	-0.35743 Hartree
15	-	2	-0.34648 Hartree
16	-	2	-0.33105 Hartree
17	-	2	-0.21505 Hartree
18	-	0	0.08457 Hartree
19	-	0	0.11685 Hartree
20	-	0	0.13885 Hartree
21	-	0	0.15483 Hartree
22	-	0	0.16319 Hartree
23	-	0	0.17622 Hartree
24	-	0	0.18304 Hartree
25	-	0	0.19442 Hartree
26	-	0	0.21511 Hartree
27	-	0	0.21670 Hartree
28	-	0	0.24585 Hartree
29	-	0	0.28110 Hartree
30	-	0	0.51108 Hartree
31	-	0	0.53669 Hartree
32	-	0	0.53977 Hartree
33	-	0	0.57004 Hartree
34	-	0	0.58578 Hartree
35	-	0	0.62538 Hartree
36	-	0	0.65869 Hartree
37	-	0	0.67853 Hartree
38	-	0	0.75250 Hartree
39	-	0	0.80102 Hartree
40	-	0	0.83957 Hartree
41	-	0	0.84602 Hartree
42	-	0	0.87383 Hartree
43	-	0	0.89637 Hartree
44	-	0	0.89949 Hartree
45	-	0	0.91347 Hartree
46	-	0	0.95873 Hartree
47	-	0	0.96314 Hartree
48	-	0	0.97522 Hartree
49	-	0	0.99838 Hartree
50	-	0	1.02473 Hartree
51	-	0	1.07257 Hartree
52	-	0	1.26929 Hartree
53	-	0	1.38789 Hartree
54	-	0	1.44899 Hartree
55	-	0	1.51093 Hartree
56	-	0	1.60350 Hartree
57	-	0	1.72560 Hartree
58	-	0	1.77532 Hartree
59	-	0	1.87597 Hartree
60	-	0	1.94758 Hartree
61	-	0	1.96984 Hartree
62	-	0	2.00795 Hartree
63	-	0	2.05744 Hartree
64	-	0	2.12802 Hartree
65	-	0	2.16571 Hartree
66	-	0	2.24839 Hartree
67	-	0	2.30219 Hartree
68	-	0	2.30969 Hartree
69	-	0	2.37472 Hartree
70	-	0	2.40329 Hartree
71	-	0	2.51059 Hartree
72	-	0	2.64092 Hartree
73	-	0	2.67872 Hartree
74	-	0	2.77430 Hartree
75	-	0	3.89384 Hartree
76	-	0	4.19815 Hartree
77	-	0	4.26663 Hartree
78	-	0	4.43758 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.47879
2	N	-0.69456
3	H	0.37860
4	C	-0.26101
5	C	-0.69122
6	H	0.22484
7	H	0.23531
8	H	0.23182
9	H	0.22820
10	H	0.19229
11	H	0.18755
12	H	0.22729
13	H	0.21970

Natural Atomic Orbitals

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994760	-10.196235426 Hartree
2	C1 Val(2s)	1.092592632	-0.181529893 Hartree
3	C1 Ryd(3s)	0.001177028	1.200618156 Hartree
4	C1 Ryd(4s)	0.000036130	4.232548112 Hartree
5	C1 Val(2p)	1.116123514	-0.062978236 Hartree
6	C1 Ryd(3p)	0.002272872	0.678622810 Hartree
7	C1 Val(2p)	1.072238050	-0.056887791 Hartree
8	C1 Ryd(3p)	0.001065464	0.564592026 Hartree
9	C1 Val(2p)	1.185571618	-0.067712539 Hartree
10	C1 Ryd(3p)	0.001995312	0.641597553 Hartree
11	C1 Ryd(3d)	0.001066464	2.097526896 Hartree
12	C1 Ryd(3d)	0.001084841	2.013281007 Hartree
13	C1 Ryd(3d)	0.000638273	1.924272177 Hartree
14	C1 Ryd(3d)	0.001218946	2.084127540 Hartree
15	C1 Ryd(3d)	0.001718963	2.166805867 Hartree
16	N2 Cor(1s)	1.999998669	-14.311470727 Hartree
17	N2 Val(2s)	1.359690348	-0.417209804 Hartree
18	N2 Ryd(3s)	0.000748519	1.533841189 Hartree
19	N2 Ryd(4s)	0.000025044	3.837099424 Hartree
20	N2 Val(2p)	1.247241087	-0.141961532 Hartree
21	N2 Ryd(3p)	0.001805186	0.961108084 Hartree
22	N2 Val(2p)	1.317366359	-0.156007223 Hartree
23	N2 Ryd(3p)	0.002065207	1.020716725 Hartree
24	N2 Val(2p)	1.753424154	-0.197669890 Hartree
25	N2 Ryd(3p)	0.005608320	0.861321242 Hartree
26	N2 Ryd(3d)	0.001126120	2.267521419 Hartree
27	N2 Ryd(3d)	0.001737072	2.151987262 Hartree
28	N2 Ryd(3d)	0.001291861	1.965605099 Hartree
29	N2 Ryd(3d)	0.000546482	2.143240345 Hartree
30	N2 Ryd(3d)	0.001884760	2.059179702 Hartree
31	H3 Val(1s)	0.619294614	0.153102921 Hartree
32	H3 Ryd(2s)	0.002106551	0.668536554 Hartree
33	C4 Cor(1s)	1.999994383	-10.202201695 Hartree
34	C4 Val(2s)	1.026289892	-0.156883401 Hartree
35	C4 Ryd(3s)	0.001629782	1.325334508 Hartree
36	C4 Ryd(4s)	0.000054826	4.331822214 Hartree
37	C4 Val(2p)	0.924126484	-0.030359523 Hartree
38	C4 Ryd(3p)	0.001552261	0.633240091 Hartree
39	C4 Val(2p)	1.152932250	-0.063049999 Hartree
40	C4 Ryd(3p)	0.002517246	0.701097048 Hartree
41	C4 Val(2p)	1.143253037	-0.058520679 Hartree
42	C4 Ryd(3p)	0.003029972	0.721618513 Hartree
43	C4 Ryd(3d)	0.001090550	2.191151811 Hartree
44	C4 Ryd(3d)	0.001074927	2.086907061 Hartree
45	C4 Ryd(3d)	0.000371179	1.950261788 Hartree
46	C4 Ryd(3d)	0.001099419	2.089464433 Hartree
47	C4 Ryd(3d)	0.001995910	2.206240518 Hartree
48	C5 Cor(1s)	1.999994663	-10.167978981 Hartree
49	C5 Val(2s)	1.114486689	-0.179502911 Hartree
50	C5 Ryd(3s)	0.000448388	1.264173982 Hartree
51	C5 Ryd(4s)	0.000028714	4.246448119 Hartree
52	C5 Val(2p)	1.176173578	-0.062428217 Hartree
53	C5 Ryd(3p)	0.001759793	0.652845223 Hartree
54	C5 Val(2p)	1.157285432	-0.056450311 Hartree
55	C5 Ryd(3p)	0.000888985	0.596445335 Hartree
56	C5 Val(2p)	1.234828050	-0.068573850 Hartree
57	C5 Ryd(3p)	0.001192717	0.654649269 Hartree
58	C5 Ryd(3d)	0.000735473	2.116471659 Hartree
59	C5 Ryd(3d)	0.000744871	1.987814158 Hartree
60	C5 Ryd(3d)	0.000358174	1.896743390 Hartree
61	C5 Ryd(3d)	0.000924930	2.053355261 Hartree
62	C5 Ryd(3d)	0.001369999	2.183356325 Hartree
63	H6 Val(1s)	0.774377868	0.104933980 Hartree
64	H6 Ryd(2s)	0.000781951	0.702065418 Hartree
65	H7 Val(1s)	0.763038527	0.115441197 Hartree
66	H7 Ryd(2s)	0.001652523	0.669623496 Hartree
67	H8 Val(1s)	0.767339891	0.104671166 Hartree
68	H8 Ryd(2s)	0.000840772	0.663777744 Hartree
69	H9 Val(1s)	0.770491642	0.105503246 Hartree
70	H9 Ryd(2s)	0.001308743	0.646974626 Hartree
71	H10 Val(1s)	0.804413818	0.086519707 Hartree
72	H10 Ryd(2s)	0.003300485	0.681011147 Hartree
73	H11 Val(1s)	0.809591142	0.080339275 Hartree
74	H11 Ryd(2s)	0.002861770	0.674807268 Hartree
75	H12 Val(1s)	0.771972600	0.102212360 Hartree
76	H12 Ryd(2s)	0.000738108	0.639867812 Hartree
77	H13 Val(1s)	0.779328211	0.102405677 Hartree
78	H13 Ryd(2s)	0.000974150	0.691470162 Hartree

Natural Hybrid Orbitals

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994760	-10.196235426 Hartree
2	CR(1)N2 s(100.00%)	1.999998669	-14.311470727 Hartree
3	CR(1)C4 s(100.00%)	1.999994383	-10.202201695 Hartree
4	CR(1)C5 s(100.00%)	1.999994663	-10.167978981 Hartree
5	LP(1)N2 s(18.45%)p4.42(81.47%)d0.00(0.08%)	1.920833903	-0.252093098 Hartree
6	BD(1)C1(N2) 1s(25.24%)p2.96(74.63%)d0.00(0.12%)	0.807394631	-0.016191185 Hartree
7	BD(1)N2(C1) 2s(29.29%)p2.41(70.61%)d0.00(0.10%)	1.193061228	-0.208350465 Hartree
8	BD(1)C1(H11) 1s(25.31%)p2.95(74.60%)d0.00(0.09%)	1.216940192	-0.112530098 Hartree
9	BD(1)H11(C1) 11s(100.00%)	0.809542962	0.084664078 Hartree
10	BD(1)C1(H12) 1s(24.69%)p3.05(75.22%)d0.00(0.09%)	1.224523224	-0.106736920 Hartree
11	BD(1)H12(C1) 12s(100.00%)	0.771972142	0.102660097 Hartree
12	BD(1)C1(H13) 1s(24.83%)p3.02(75.08%)d0.00(0.09%)	1.224737053	-0.106806193 Hartree
13	BD(1)H13(C1) 13s(100.00%)	0.779324987	0.103595473 Hartree
14	BD(1)N2(H3) 2s(22.06%)p3.53(77.79%)d0.01(0.15%)	1.374055099	-0.233745233 Hartree
15	BD(1)H3(N2) 3s(100.00%)	0.619282734	0.155996631 Hartree
16	BD(1)N2(C4) 2s(30.12%)p2.32(69.78%)d0.00(0.10%)	1.199885576	-0.208840598 Hartree
17	BD(1)C4(N2) 4s(24.23%)p3.12(75.65%)d0.00(0.12%)	0.807544484	-0.014634804 Hartree
18	BD(1)C4(C5) 4s(28.08%)p2.56(71.86%)d0.00(0.05%)	1.003516002	-0.057703448 Hartree
19	BD(1)C5(C4) 5s(28.33%)p2.53(71.62%)d0.00(0.05%)	1.002527973	-0.053163171 Hartree
20	BD(1)C4(H9) 4s(23.54%)p3.24(76.36%)d0.00(0.10%)	1.223395230	-0.102532836 Hartree
21	BD(1)H9(C4) 9s(100.00%)	0.770488224	0.106731187 Hartree
22	BD(1)C4(H10) 4s(24.22%)p3.12(75.68%)d0.00(0.09%)	1.218782425	-0.108344061 Hartree
23	BD(1)H10(C4) 10s(100.00%)	0.804352815	0.091433811 Hartree
24	BD(1)C5(H6) 5s(23.87%)p3.19(76.04%)d0.00(0.09%)	1.224117940	-0.099129140 Hartree
25	BD(1)H6(C5) 6s(100.00%)	0.774377363	0.105406592 Hartree
26	BD(1)C5(H7) 5s(24.06%)p3.15(75.86%)d0.00(0.08%)	1.235936635	-0.098654198 Hartree
27	BD(1)H7(C5) 7s(100.00%)	0.763035247	0.116658437 Hartree
28	BD(1)C5(H8) 5s(23.75%)p3.21(76.17%)d0.00(0.09%)	1.224756319	-0.098239627 Hartree
29	BD(1)H8(C5) 8s(100.00%)	0.767339858	0.104792457 Hartree
30	RY(1)C1 s(9.25%)p7.57(70.06%)d2.24(20.69%)	0.002682388	1.090406917 Hartree
31	RY(2)C1 s(1.83%)p13.33(24.37%)d40.37(73.80%)	0.001226654	1.727990228 Hartree
32	RY(3)C1 s(1.96%)p47.92(94.10%)d2.00(3.93%)	0.001033543	0.734291524 Hartree
33	RY(4)C1 s(34.70%)p0.36(12.55%)d1.52(52.75%)	0.000205149	1.618850180 Hartree
34	RY(5)C1 s(0.00%)p1.00(56.07%)d0.78(43.92%)	0.000043380	1.207224447 Hartree
35	RY(6)C1 s(10.37%)p0.71(7.33%)d7.94(82.30%)	0.000006259	1.921962735 Hartree
36	RY(7)C1 s(16.60%)p0.39(6.44%)d4.64(76.96%)	0.000004597	2.236192625 Hartree
37	RY(8)C1 s(40.92%)p0.61(24.84%)d0.84(34.24%)	0.000002344	1.417959288 Hartree
38	RY(9)C1 s(54.09%)p0.03(1.39%)d0.82(44.52%)	0.000000687	3.170608999 Hartree
39	RY(10)C1 s(30.21%)p0.11(3.31%)d2.20(66.48%)	0.000000004	2.451661139 Hartree
40	RY(1)N2 s(6.64%)p13.56(90.07%)d0.49(3.29%)	0.004458867	0.924717422 Hartree
41	RY(2)N2 s(7.44%)p9.27(68.97%)d3.17(23.59%)	0.001212437	1.337870196 Hartree
42	RY(3)N2 s(3.55%)p20.90(74.17%)d6.28(22.29%)	0.000487694	1.398775597 Hartree
43	RY(4)N2 s(71.61%)p0.23(16.60%)d0.16(11.79%)	0.000307170	1.703664543 Hartree
44	RY(5)N2 s(7.75%)p0.21(1.65%)d11.69(90.60%)	0.000180998	1.975162104 Hartree
45	RY(6)N2 s(0.90%)p24.31(21.95%)d85.44(77.15%)	0.000058827	1.920537401 Hartree
46	RY(7)N2 s(26.06%)p0.61(15.92%)d2.23(58.02%)	0.000013348	2.311504143 Hartree
47	RY(8)N2 s(19.97%)p0.07(1.40%)d3.94(78.63%)	0.000005212	2.237680285 Hartree
48	RY(9)N2 s(44.50%)p0.14(6.21%)d1.11(49.29%)	0.000000117	2.796283982 Hartree
49	RY(10)N2 s(11.65%)p0.29(3.42%)d7.29(84.94%)	0.000000044	2.185605763 Hartree
50	RY(1)H3 s(100.00%)	0.002118431	0.665642845 Hartree
51	RY(1)C4 s(2.98%)p28.95(86.22%)d3.63(10.80%)	0.003956394	1.088451190 Hartree
52	RY(2)C4 s(25.34%)p0.57(14.48%)d2.38(60.18%)	0.001532089	1.666261849 Hartree
53	RY(3)C4 s(4.10%)p17.58(72.08%)d5.81(23.82%)	0.001236907	1.031121216 Hartree
54	RY(4)C4 s(25.88%)p2.39(61.85%)d0.47(12.28%)	0.000378295	1.080471322 Hartree
55	RY(5)C4 s(1.28%)p7.17(9.15%)d70.21(89.57%)	0.000306631	2.059007316 Hartree
56	RY(6)C4 s(5.01%)p1.59(7.98%)d17.38(87.02%)	0.000236334	2.038284653 Hartree
57	RY(7)C4 s(27.24%)p1.03(27.96%)d1.64(44.80%)	0.000123922	1.504005523 Hartree
58	RY(8)C4 s(23.19%)p0.53(12.27%)d2.78(64.53%)	0.000007610	2.098563565 Hartree
59	RY(9)C4 s(3.77%)p1.33(5.03%)d24.16(91.19%)	0.000001282	2.068282137 Hartree
60	RY(10)C4 s(81.13%)p0.04(3.42%)d0.19(15.45%)	0.000000128	3.577090761 Hartree
61	RY(1)C5 s(4.53%)p19.87(90.08%)d1.19(5.39%)	0.002152065	0.830597566 Hartree
62	RY(2)C5 s(0.26%)p99.99(80.75%)d72.94(18.99%)	0.001285965	0.961950126 Hartree
63	RY(3)C5 s(76.92%)p0.13(9.77%)d0.17(13.31%)	0.000243301	1.481720880 Hartree
64	RY(4)C5 s(13.28%)p6.38(84.76%)d0.15(1.96%)	0.000119091	0.906184023 Hartree
65	RY(5)C5 s(0.57%)p11.99(6.88%)d99.99(92.55%)	0.000077002	2.005424990 Hartree
66	RY(6)C5 s(7.13%)p1.05(7.51%)d11.98(85.36%)	0.000006015	1.848611070 Hartree
67	RY(7)C5 s(2.17%)p3.53(7.65%)d41.59(90.18%)	0.000001972	1.964512337 Hartree
68	RY(8)C5 s(0.33%)p10.96(3.58%)d99.99(96.09%)	0.000000010	1.944245633 Hartree
69	RY(9)C5 s(55.03%)p0.11(5.87%)d0.71(39.09%)	0.000000317	3.201979988 Hartree
70	RY(10)C5 s(39.78%)p0.09(3.47%)d1.43(56.76%)	0.000001189	2.489306954 Hartree
71	RY(1)H6 s(100.00%)	0.000782457	0.701592806 Hartree
72	RY(1)H7 s(100.00%)	0.001655803	0.668406255 Hartree
73	RY(1)H8 s(100.00%)	0.000840805	0.663656453 Hartree
74	RY(1)H9 s(100.00%)	0.001312161	0.645746685 Hartree
75	RY(1)H10 s(100.00%)	0.003361489	0.676097044 Hartree
76	RY(1)H11 s(100.00%)	0.002909950	0.670482465 Hartree
77	RY(1)H12 s(100.00%)	0.000738567	0.639420075 Hartree
78	RY(1)H13 s(100.00%)	0.000977374	0.690280366 Hartree

Natural Bond Orbitals

Display Range		- / 78
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	79	1.999994760	-10.196235426 Hartree
2	CR(1)N2	80	1.999998669	-14.311470727 Hartree
3	CR(1)C4	81	1.999994383	-10.202201695 Hartree
4	CR(1)C5	82	1.999994663	-10.167978981 Hartree
5	LP(1)N2	83	1.920833903	-0.252093098 Hartree
6	BD(1)C1-N2	84, 85	1.993014727	-0.603190307 Hartree
7	BD(1)C1-H11	86, 87	1.997176285	-0.465304958 Hartree
8	BD(1)C1-H12	88, 89	1.990498697	-0.467949784 Hartree
9	BD(1)C1-H13	90, 91	1.991183730	-0.465915845 Hartree
10	BD(1)N2-H3	92, 93	1.981641396	-0.550411396 Hartree
11	BD(1)N2-C4	94, 95	1.989849342	-0.600484065 Hartree
12	BD(1)C4-C5	96, 97	1.991460722	-0.508478977 Hartree
13	BD(1)C4-H9	98, 99	1.981896347	-0.460419749 Hartree
14	BD(1)C4-H10	100, 101	1.988936081	-0.457741492 Hartree
15	BD(1)C5-H6	102, 103	1.990669796	-0.456301517 Hartree
16	BD(1)C5-H7	104, 105	1.990681235	-0.451447015 Hartree
17	BD(1)C5-H8	106, 107	1.987648700	-0.455665844 Hartree
18	BD*(1)C1-N2		0.007441132	0.378648657 Hartree
19	BD*(1)C1-H11		0.029306869	0.437438938 Hartree
20	BD*(1)C1-H12		0.005996668	0.463872960 Hartree
21	BD*(1)C1-H13		0.012878310	0.462705124 Hartree
22	BD*(1)N2-H3		0.011696437	0.472662794 Hartree
23	BD*(1)N2-C4		0.017580718	0.377008664 Hartree
24	BD*(1)C4-C5		0.014583253	0.397612358 Hartree
25	BD*(1)C4-H9		0.011987108	0.464618100 Hartree
26	BD*(1)C4-H10		0.034199158	0.440831242 Hartree
27	BD*(1)C5-H6		0.007825507	0.462578968 Hartree
28	BD*(1)C5-H7		0.008290647	0.469451254 Hartree
29	BD*(1)C5-H8		0.004447477	0.462218674 Hartree
30	RY(1)C1	108	0.002682388	1.090406917 Hartree
31	RY(2)C1	109	0.001226654	1.727990228 Hartree
32	RY(3)C1	110	0.001033543	0.734291524 Hartree
33	RY(4)C1	111	0.000205149	1.618850180 Hartree
34	RY(5)C1	112	0.000043380	1.207224447 Hartree
35	RY(6)C1	113	0.000006259	1.921962735 Hartree
36	RY(7)C1	114	0.000004597	2.236192625 Hartree
37	RY(8)C1	115	0.000002344	1.417959288 Hartree
38	RY(9)C1	116	0.000000687	3.170608999 Hartree
39	RY(10)C1	117	0.000000004	2.451661139 Hartree
40	RY(1)N2	118	0.004458867	0.924717422 Hartree
41	RY(2)N2	119	0.001212437	1.337870196 Hartree
42	RY(3)N2	120	0.000487694	1.398775597 Hartree
43	RY(4)N2	121	0.000307170	1.703664543 Hartree
44	RY(5)N2	122	0.000180998	1.975162104 Hartree
45	RY(6)N2	123	0.000058827	1.920537401 Hartree
46	RY(7)N2	124	0.000013348	2.311504143 Hartree
47	RY(8)N2	125	0.000005212	2.237680285 Hartree
48	RY(9)N2	126	0.000000117	2.796283982 Hartree
49	RY(10)N2	127	0.000000044	2.185605763 Hartree
50	RY(1)H3	128	0.002118431	0.665642845 Hartree
51	RY(1)C4	129	0.003956394	1.088451190 Hartree
52	RY(2)C4	130	0.001532089	1.666261849 Hartree
53	RY(3)C4	131	0.001236907	1.031121216 Hartree
54	RY(4)C4	132	0.000378295	1.080471322 Hartree
55	RY(5)C4	133	0.000306631	2.059007316 Hartree
56	RY(6)C4	134	0.000236334	2.038284653 Hartree
57	RY(7)C4	135	0.000123922	1.504005523 Hartree
58	RY(8)C4	136	0.000007610	2.098563565 Hartree
59	RY(9)C4	137	0.000001282	2.068282137 Hartree
60	RY(10)C4	138	0.000000128	3.577090761 Hartree
61	RY(1)C5	139	0.002152065	0.830597566 Hartree
62	RY(2)C5	140	0.001285965	0.961950126 Hartree
63	RY(3)C5	141	0.000243301	1.481720880 Hartree
64	RY(4)C5	142	0.000119091	0.906184023 Hartree
65	RY(5)C5	143	0.000077002	2.005424990 Hartree
66	RY(6)C5	144	0.000006015	1.848611070 Hartree
67	RY(7)C5	145	0.000001972	1.964512337 Hartree
68	RY(8)C5	146	0.000000010	1.944245633 Hartree
69	RY(9)C5	147	0.000000317	3.201979988 Hartree
70	RY(10)C5	148	0.000001189	2.489306954 Hartree
71	RY(1)H6	149	0.000782457	0.701592806 Hartree
72	RY(1)H7	150	0.001655803	0.668406255 Hartree
73	RY(1)H8	151	0.000840805	0.663656453 Hartree
74	RY(1)H9	152	0.001312161	0.645746685 Hartree
75	RY(1)H10	153	0.003361489	0.676097044 Hartree
76	RY(1)H11	154	0.002909950	0.670482465 Hartree
77	RY(1)H12	155	0.000738567	0.639420075 Hartree
78	RY(1)H13	156	0.000977374	0.690280366 Hartree

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