WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H9N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-174.487267882 Hartree
Dipole Moment	1.3532 Debye
Server	batch (390324)
CPU time	6.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.433146
2	C	0.043345
3	C	-0.433146
4	H	0.132763
5	H	0.138398
6	H	0.155256
7	N	-0.712508
8	H	0.289740
9	H	0.289740
10	H	0.103141
11	H	0.138398
12	H	0.132763
13	H	0.155256

Molecular Orbitals

Display Range		- / 78
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.30538 Hartree
2	-	2	-10.20898 Hartree
3	-	2	-10.16830 Hartree
4	-	2	-10.16829 Hartree
5	-	2	-0.87724 Hartree
6	-	2	-0.74294 Hartree
7	-	2	-0.67991 Hartree
8	-	2	-0.56453 Hartree
9	-	2	-0.47352 Hartree
10	-	2	-0.47296 Hartree
11	-	2	-0.43081 Hartree
12	-	2	-0.38156 Hartree
13	-	2	-0.37297 Hartree
14	-	2	-0.35594 Hartree
15	-	2	-0.33888 Hartree
16	-	2	-0.33082 Hartree
17	-	2	-0.22945 Hartree
18	-	0	0.07638 Hartree
19	-	0	0.13314 Hartree
20	-	0	0.14117 Hartree
21	-	0	0.15234 Hartree
22	-	0	0.15744 Hartree
23	-	0	0.16501 Hartree
24	-	0	0.17800 Hartree
25	-	0	0.19956 Hartree
26	-	0	0.21963 Hartree
27	-	0	0.23519 Hartree
28	-	0	0.25896 Hartree
29	-	0	0.26286 Hartree
30	-	0	0.51536 Hartree
31	-	0	0.53304 Hartree
32	-	0	0.54909 Hartree
33	-	0	0.57319 Hartree
34	-	0	0.58396 Hartree
35	-	0	0.66243 Hartree
36	-	0	0.71131 Hartree
37	-	0	0.71705 Hartree
38	-	0	0.74986 Hartree
39	-	0	0.76352 Hartree
40	-	0	0.84265 Hartree
41	-	0	0.87015 Hartree
42	-	0	0.88893 Hartree
43	-	0	0.89889 Hartree
44	-	0	0.90298 Hartree
45	-	0	0.91534 Hartree
46	-	0	0.92962 Hartree
47	-	0	0.96866 Hartree
48	-	0	0.98554 Hartree
49	-	0	1.00077 Hartree
50	-	0	1.01193 Hartree
51	-	0	1.07055 Hartree
52	-	0	1.29658 Hartree
53	-	0	1.41236 Hartree
54	-	0	1.47042 Hartree
55	-	0	1.48909 Hartree
56	-	0	1.67049 Hartree
57	-	0	1.74355 Hartree
58	-	0	1.79141 Hartree
59	-	0	1.80493 Hartree
60	-	0	1.92761 Hartree
61	-	0	1.94943 Hartree
62	-	0	1.99426 Hartree
63	-	0	2.07455 Hartree
64	-	0	2.14759 Hartree
65	-	0	2.18134 Hartree
66	-	0	2.22906 Hartree
67	-	0	2.24715 Hartree
68	-	0	2.25486 Hartree
69	-	0	2.37581 Hartree
70	-	0	2.48609 Hartree
71	-	0	2.51749 Hartree
72	-	0	2.57046 Hartree
73	-	0	2.70696 Hartree
74	-	0	2.75920 Hartree
75	-	0	3.78855 Hartree
76	-	0	4.18751 Hartree
77	-	0	4.29516 Hartree
78	-	0	4.52508 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.68788
2	C	-0.05518
3	C	-0.68788
4	H	0.22619
5	H	0.23126
6	H	0.23551
7	N	-0.90328
8	H	0.37209
9	H	0.37209
10	H	0.20412
11	H	0.23126
12	H	0.22619
13	H	0.23551

Natural Atomic Orbitals

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994616	-10.168257002 Hartree
2	C1 Val(2s)	1.110080438	-0.177177066 Hartree
3	C1 Ryd(3s)	0.000515673	1.307588751 Hartree
4	C1 Ryd(4s)	0.000026631	4.221844769 Hartree
5	C1 Val(2p)	1.245220018	-0.071738984 Hartree
6	C1 Ryd(3p)	0.001762957	0.690141781 Hartree
7	C1 Val(2p)	1.191134263	-0.065801136 Hartree
8	C1 Ryd(3p)	0.001752957	0.649591342 Hartree
9	C1 Val(2p)	1.131679567	-0.055929998 Hartree
10	C1 Ryd(3p)	0.001497979	0.627789789 Hartree
11	C1 Ryd(3d)	0.001523273	2.191428809 Hartree
12	C1 Ryd(3d)	0.000075563	1.838541224 Hartree
13	C1 Ryd(3d)	0.001155315	2.209294223 Hartree
14	C1 Ryd(3d)	0.000380633	1.902468218 Hartree
15	C1 Ryd(3d)	0.001075418	2.121174013 Hartree
16	C2 Cor(1s)	1.999994132	-10.208933224 Hartree
17	C2 Val(2s)	0.964816856	-0.137012242 Hartree
18	C2 Ryd(3s)	0.001694698	1.376672520 Hartree
19	C2 Ryd(4s)	0.000074112	4.418763491 Hartree
20	C2 Val(2p)	1.016754247	-0.040198715 Hartree
21	C2 Ryd(3p)	0.003520395	0.807000641 Hartree
22	C2 Val(2p)	1.024067343	-0.046869010 Hartree
23	C2 Ryd(3p)	0.001262948	0.688578793 Hartree
24	C2 Val(2p)	1.036432597	-0.041158701 Hartree
25	C2 Ryd(3p)	0.001036712	0.667881751 Hartree
26	C2 Ryd(3d)	0.001721254	2.255319705 Hartree
27	C2 Ryd(3d)	0.000397103	1.947470439 Hartree
28	C2 Ryd(3d)	0.000936598	2.293616259 Hartree
29	C2 Ryd(3d)	0.001299596	2.022454384 Hartree
30	C2 Ryd(3d)	0.001173103	2.192780434 Hartree
31	C3 Cor(1s)	1.999994616	-10.168257002 Hartree
32	C3 Val(2s)	1.110080438	-0.177177066 Hartree
33	C3 Ryd(3s)	0.000515673	1.307588751 Hartree
34	C3 Ryd(4s)	0.000026631	4.221844769 Hartree
35	C3 Val(2p)	1.245220018	-0.071738984 Hartree
36	C3 Ryd(3p)	0.001762957	0.690141781 Hartree
37	C3 Val(2p)	1.191134263	-0.065801136 Hartree
38	C3 Ryd(3p)	0.001752957	0.649591342 Hartree
39	C3 Val(2p)	1.131679567	-0.055929998 Hartree
40	C3 Ryd(3p)	0.001497979	0.627789789 Hartree
41	C3 Ryd(3d)	0.001523273	2.191428809 Hartree
42	C3 Ryd(3d)	0.000075563	1.838541224 Hartree
43	C3 Ryd(3d)	0.001155315	2.209294223 Hartree
44	C3 Ryd(3d)	0.000380633	1.902468218 Hartree
45	C3 Ryd(3d)	0.001075418	2.121174013 Hartree
46	H4 Val(1s)	0.772926806	0.100002604 Hartree
47	H4 Ryd(2s)	0.000885739	0.670859539 Hartree
48	H5 Val(1s)	0.767860274	0.104339182 Hartree
49	H5 Ryd(2s)	0.000875618	0.671786917 Hartree
50	H6 Val(1s)	0.762696685	0.113243676 Hartree
51	H6 Ryd(2s)	0.001793849	0.681008302 Hartree
52	N7 Cor(1s)	1.999998443	-14.305347996 Hartree
53	N7 Val(2s)	1.442217520	-0.440243873 Hartree
54	N7 Ryd(3s)	0.000813189	1.433363462 Hartree
55	N7 Ryd(4s)	0.000019829	3.731667871 Hartree
56	N7 Val(2p)	1.606569440	-0.184762018 Hartree
57	N7 Ryd(3p)	0.003723993	0.788590941 Hartree
58	N7 Val(2p)	1.473061677	-0.168444392 Hartree
59	N7 Ryd(3p)	0.003578072	0.897868903 Hartree
60	N7 Val(2p)	1.363897422	-0.163259465 Hartree
61	N7 Ryd(3p)	0.002016971	1.000869714 Hartree
62	N7 Ryd(3d)	0.001809164	2.131113555 Hartree
63	N7 Ryd(3d)	0.000688461	1.857338420 Hartree
64	N7 Ryd(3d)	0.002462762	2.345177545 Hartree
65	N7 Ryd(3d)	0.001578850	1.994594027 Hartree
66	N7 Ryd(3d)	0.000844864	2.031911564 Hartree
67	H8 Val(1s)	0.626324684	0.149211353 Hartree
68	H8 Ryd(2s)	0.001589470	0.647444969 Hartree
69	H9 Val(1s)	0.626324684	0.149211353 Hartree
70	H9 Ryd(2s)	0.001589470	0.647444969 Hartree
71	H10 Val(1s)	0.793095191	0.099310022 Hartree
72	H10 Ryd(2s)	0.002785607	0.655193688 Hartree
73	H11 Val(1s)	0.767860274	0.104339182 Hartree
74	H11 Ryd(2s)	0.000875618	0.671786917 Hartree
75	H12 Val(1s)	0.772926806	0.100002604 Hartree
76	H12 Ryd(2s)	0.000885739	0.670859539 Hartree
77	H13 Val(1s)	0.762696685	0.113243676 Hartree
78	H13 Ryd(2s)	0.001793849	0.681008302 Hartree

Natural Hybrid Orbitals

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994616	-10.168257002 Hartree
2	CR(1)C2 s(100.00%)	1.999994132	-10.208933224 Hartree
3	CR(1)C3 s(100.00%)	1.999994616	-10.168257002 Hartree
4	CR(1)N7 s(100.00%)	1.999998443	-14.305347996 Hartree
5	LP(1)N7 s(21.95%)p3.55(77.96%)d0.00(0.09%)	1.962610297	-0.268811929 Hartree
6	BD(1)C1(C2) 1s(28.82%)p2.47(71.13%)d0.00(0.05%)	0.996958967	-0.052472677 Hartree
7	BD(1)C2(C1) 2s(26.83%)p2.72(73.11%)d0.00(0.05%)	1.004527852	-0.057583801 Hartree
8	BD(1)C1(H11) 1s(23.73%)p3.21(76.18%)d0.00(0.09%)	1.225772833	-0.099794976 Hartree
9	BD(1)H11(C1) 11s(100.00%)	0.767860175	0.104548916 Hartree
10	BD(1)C1(H12) 1s(23.55%)p3.24(76.36%)d0.00(0.09%)	1.222802601	-0.100723058 Hartree
11	BD(1)H12(C1) 12s(100.00%)	0.772926480	0.100380215 Hartree
12	BD(1)C1(H13) 1s(23.87%)p3.19(76.04%)d0.00(0.08%)	1.237298759	-0.101079416 Hartree
13	BD(1)H13(C1) 13s(100.00%)	0.762691806	0.114725366 Hartree
14	BD(1)C2(C3) 2s(26.83%)p2.72(73.11%)d0.00(0.05%)	1.004527852	-0.057583801 Hartree
15	BD(1)C3(C2) 3s(28.82%)p2.47(71.13%)d0.00(0.05%)	0.996958967	-0.052472677 Hartree
16	BD(1)C2(N7) 2s(22.87%)p3.37(77.01%)d0.00(0.11%)	0.815715516	-0.025557103 Hartree
17	BD(1)N7(C2) 7s(31.69%)p2.15(68.21%)d0.00(0.10%)	1.195229810	-0.211467457 Hartree
18	BD(1)C2(H10) 2s(23.55%)p3.24(76.35%)d0.00(0.10%)	1.222383692	-0.104294843 Hartree
19	BD(1)H10(C2) 10s(100.00%)	0.793054010	0.103421152 Hartree
20	BD(1)C3(H4) 3s(23.55%)p3.24(76.36%)d0.00(0.09%)	1.222802601	-0.100723058 Hartree
21	BD(1)H4(C3) 4s(100.00%)	0.772926480	0.100380215 Hartree
22	BD(1)C3(H5) 3s(23.73%)p3.21(76.18%)d0.00(0.09%)	1.225772833	-0.099794976 Hartree
23	BD(1)H5(C3) 5s(100.00%)	0.767860175	0.104548916 Hartree
24	BD(1)C3(H6) 3s(23.87%)p3.19(76.04%)d0.00(0.08%)	1.237298759	-0.101079416 Hartree
25	BD(1)H6(C3) 6s(100.00%)	0.762691806	0.114725366 Hartree
26	BD(1)N7(H8) 7s(23.14%)p3.32(76.71%)d0.01(0.15%)	1.370279108	-0.235094487 Hartree
27	BD(1)H8(N7) 8s(100.00%)	0.626320099	0.150954739 Hartree
28	BD(1)N7(H9) 7s(23.14%)p3.32(76.71%)d0.01(0.15%)	1.370279108	-0.235094487 Hartree
29	BD(1)H9(N7) 9s(100.00%)	0.626320099	0.150954739 Hartree
30	RY(1)C1 s(0.01%)p99.99(94.09%)d99.99(5.90%)	0.002522179	0.822156800 Hartree
31	RY(2)C1 s(9.98%)p7.97(79.51%)d1.05(10.51%)	0.001932772	0.943270007 Hartree
32	RY(3)C1 s(63.48%)p0.33(21.12%)d0.24(15.40%)	0.000406882	1.370418266 Hartree
33	RY(4)C1 s(8.75%)p5.54(48.44%)d4.89(42.81%)	0.000120588	1.343715450 Hartree
34	RY(5)C1 s(14.16%)p2.30(32.51%)d3.77(53.33%)	0.000047865	1.733264924 Hartree
35	RY(6)C1 s(1.70%)p1.83(3.11%)d56.15(95.20%)	0.000010135	1.890714866 Hartree
36	RY(7)C1 s(2.49%)p1.36(3.39%)d37.73(94.11%)	0.000006279	1.825215704 Hartree
37	RY(8)C1 s(26.74%)p0.17(4.46%)d2.57(68.80%)	0.000000638	2.631210962 Hartree
38	RY(9)C1 s(11.50%)p0.50(5.74%)d7.20(82.76%)	0.000000087	2.291811010 Hartree
39	RY(10)C1 s(61.21%)p0.13(7.92%)d0.50(30.87%)	0.000000098	2.891507872 Hartree
40	RY(1)C2 s(3.03%)p29.16(88.49%)d2.79(8.47%)	0.003179886	1.045825616 Hartree
41	RY(2)C2 s(23.98%)p0.38(9.00%)d2.79(67.02%)	0.001649272	1.763095231 Hartree
42	RY(3)C2 s(0.00%)p1.00(88.05%)d0.14(11.95%)	0.001088663	0.890394781 Hartree
43	RY(4)C2 s(10.00%)p6.40(64.02%)d2.60(25.97%)	0.000741726	1.086048594 Hartree
44	RY(5)C2 s(0.00%)p1.00(9.17%)d9.90(90.83%)	0.000505917	1.948914434 Hartree
45	RY(6)C2 s(4.73%)p1.68(7.93%)d18.45(87.34%)	0.000487371	2.097271666 Hartree
46	RY(7)C2 s(26.49%)p0.40(10.54%)d2.38(62.97%)	0.000196565	2.496598078 Hartree
47	RY(8)C2 s(0.00%)p1.00(2.84%)d34.22(97.16%)	0.000181452	2.065576079 Hartree
48	RY(9)C2 s(56.47%)p0.33(18.57%)d0.44(24.96%)	0.000001798	1.990465060 Hartree
49	RY(10)C2 s(75.19%)p0.02(1.78%)d0.31(23.02%)	0.000000003	3.266129758 Hartree
50	RY(1)C3 s(0.01%)p99.99(94.09%)d99.99(5.90%)	0.002522179	0.822156800 Hartree
51	RY(2)C3 s(9.98%)p7.97(79.51%)d1.05(10.51%)	0.001932772	0.943270007 Hartree
52	RY(3)C3 s(63.48%)p0.33(21.12%)d0.24(15.40%)	0.000406882	1.370418266 Hartree
53	RY(4)C3 s(8.75%)p5.54(48.44%)d4.89(42.81%)	0.000120588	1.343715450 Hartree
54	RY(5)C3 s(14.16%)p2.30(32.51%)d3.77(53.33%)	0.000047865	1.733264925 Hartree
55	RY(6)C3 s(1.70%)p1.83(3.11%)d56.15(95.20%)	0.000010135	1.890714866 Hartree
56	RY(7)C3 s(2.49%)p1.36(3.39%)d37.73(94.11%)	0.000006279	1.825215704 Hartree
57	RY(8)C3 s(26.74%)p0.17(4.46%)d2.57(68.80%)	0.000000638	2.631210974 Hartree
58	RY(9)C3 s(11.50%)p0.50(5.74%)d7.20(82.76%)	0.000000087	2.291811397 Hartree
59	RY(10)C3 s(61.21%)p0.13(7.92%)d0.50(30.87%)	0.000000098	2.891507472 Hartree
60	RY(1)H4 s(100.00%)	0.000886066	0.670481929 Hartree
61	RY(1)H5 s(100.00%)	0.000875717	0.671577182 Hartree
62	RY(1)H6 s(100.00%)	0.001798728	0.679526612 Hartree
63	RY(1)N7 s(9.55%)p8.96(85.62%)d0.51(4.82%)	0.002992632	0.892719488 Hartree
64	RY(2)N7 s(0.00%)p1.00(83.98%)d0.19(16.02%)	0.001509434	1.239594622 Hartree
65	RY(3)N7 s(59.35%)p0.64(37.94%)d0.05(2.71%)	0.000338317	1.373816983 Hartree
66	RY(4)N7 s(13.68%)p1.54(21.11%)d4.77(65.21%)	0.000017306	1.810917951 Hartree
67	RY(5)N7 s(27.93%)p1.19(33.16%)d1.39(38.92%)	0.000011739	1.535688309 Hartree
68	RY(6)N7 s(0.00%)p1.00(7.14%)d13.01(92.86%)	0.000010360	1.842505765 Hartree
69	RY(7)N7 s(7.38%)p0.26(1.92%)d12.29(90.69%)	0.000003494	2.278251506 Hartree
70	RY(8)N7 s(76.09%)p0.23(17.50%)d0.08(6.41%)	0.000000006	2.919244890 Hartree
71	RY(9)N7 s(0.00%)p1.00(9.09%)d10.00(90.91%)	0.000000445	2.116906095 Hartree
72	RY(10)N7 s(6.10%)p0.48(2.94%)d14.91(90.96%)	0.000000157	2.196609005 Hartree
73	RY(1)H8 s(100.00%)	0.001594055	0.645701583 Hartree
74	RY(1)H9 s(100.00%)	0.001594055	0.645701583 Hartree
75	RY(1)H10 s(100.00%)	0.002826788	0.651082558 Hartree
76	RY(1)H11 s(100.00%)	0.000875717	0.671577182 Hartree
77	RY(1)H12 s(100.00%)	0.000886066	0.670481929 Hartree
78	RY(1)H13 s(100.00%)	0.001798728	0.679526612 Hartree

Natural Bond Orbitals

Display Range		- / 78
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	741	1.999994616	-10.168257002 Hartree
2	CR(1)C2	742	1.999994132	-10.208933224 Hartree
3	CR(1)C3	743	1.999994616	-10.168257002 Hartree
4	CR(1)N7	744	1.999998443	-14.305347996 Hartree
5	LP(1)N7	745	1.962610297	-0.268811929 Hartree
6	BD(1)C1-C2	746, 747	1.983703580	-0.505596845 Hartree
7	BD(1)C1-H11	748, 749	1.988531243	-0.456611364 Hartree
8	BD(1)C1-H12	750, 751	1.989681958	-0.456725532 Hartree
9	BD(1)C1-H13	752, 753	1.990683036	-0.451807300 Hartree
10	BD(1)C2-C3	754, 755	1.983703580	-0.505596845 Hartree
11	BD(1)C2-N7	756, 757	1.990535484	-0.600608632 Hartree
12	BD(1)C2-H10	758, 759	1.979962384	-0.453471430 Hartree
13	BD(1)C3-H4	760, 761	1.989681958	-0.456725532 Hartree
14	BD(1)C3-H5	762, 763	1.988531243	-0.456611364 Hartree
15	BD(1)C3-H6	764, 765	1.990683036	-0.451807300 Hartree
16	BD(1)N7-H8	766, 767	1.990127511	-0.556576445 Hartree
17	BD(1)N7-H9	768, 769	1.990127511	-0.556576445 Hartree
18	BD*(1)C1-C2		0.017783239	0.395540367 Hartree
19	BD*(1)C1-H11		0.005101766	0.461365304 Hartree
20	BD*(1)C1-H12		0.006047122	0.456382689 Hartree
21	BD*(1)C1-H13		0.009307529	0.465453250 Hartree
22	BD*(1)C2-C3		0.017783239	0.395540367 Hartree
23	BD*(1)C2-N7		0.020409842	0.363584072 Hartree
24	BD*(1)C2-H10		0.035475318	0.452597739 Hartree
25	BD*(1)C3-H4		0.006047122	0.456382689 Hartree
26	BD*(1)C3-H5		0.005101766	0.461365304 Hartree
27	BD*(1)C3-H6		0.009307529	0.465453250 Hartree
28	BD*(1)N7-H8		0.006471696	0.472436697 Hartree
29	BD*(1)N7-H9		0.006471696	0.472436697 Hartree
30	RY(1)C1	770	0.002522179	0.822156800 Hartree
31	RY(2)C1	771	0.001932772	0.943270007 Hartree
32	RY(3)C1	772	0.000406882	1.370418266 Hartree
33	RY(4)C1	773	0.000120588	1.343715450 Hartree
34	RY(5)C1	774	0.000047865	1.733264924 Hartree
35	RY(6)C1	775	0.000010135	1.890714866 Hartree
36	RY(7)C1	776	0.000006279	1.825215704 Hartree
37	RY(8)C1	777	0.000000638	2.631210962 Hartree
38	RY(9)C1	778	0.000000087	2.291811010 Hartree
39	RY(10)C1	779	0.000000098	2.891507872 Hartree
40	RY(1)C2	780	0.003179886	1.045825616 Hartree
41	RY(2)C2	781	0.001649272	1.763095231 Hartree
42	RY(3)C2	782	0.001088663	0.890394781 Hartree
43	RY(4)C2	783	0.000741726	1.086048594 Hartree
44	RY(5)C2	784	0.000505917	1.948914434 Hartree
45	RY(6)C2	785	0.000487371	2.097271666 Hartree
46	RY(7)C2	786	0.000196565	2.496598078 Hartree
47	RY(8)C2	787	0.000181452	2.065576079 Hartree
48	RY(9)C2	788	0.000001798	1.990465060 Hartree
49	RY(10)C2	789	0.000000003	3.266129758 Hartree
50	RY(1)C3	790	0.002522179	0.822156800 Hartree
51	RY(2)C3	791	0.001932772	0.943270007 Hartree
52	RY(3)C3	792	0.000406882	1.370418266 Hartree
53	RY(4)C3	793	0.000120588	1.343715450 Hartree
54	RY(5)C3	794	0.000047865	1.733264925 Hartree
55	RY(6)C3	795	0.000010135	1.890714866 Hartree
56	RY(7)C3	796	0.000006279	1.825215704 Hartree
57	RY(8)C3	797	0.000000638	2.631210974 Hartree
58	RY(9)C3	798	0.000000087	2.291811397 Hartree
59	RY(10)C3	799	0.000000098	2.891507472 Hartree
60	RY(1)H4	800	0.000886066	0.670481929 Hartree
61	RY(1)H5	801	0.000875717	0.671577182 Hartree
62	RY(1)H6	802	0.001798728	0.679526612 Hartree
63	RY(1)N7	803	0.002992632	0.892719488 Hartree
64	RY(2)N7	804	0.001509434	1.239594622 Hartree
65	RY(3)N7	805	0.000338317	1.373816983 Hartree
66	RY(4)N7	806	0.000017306	1.810917951 Hartree
67	RY(5)N7	807	0.000011739	1.535688309 Hartree
68	RY(6)N7	808	0.000010360	1.842505765 Hartree
69	RY(7)N7	809	0.000003494	2.278251506 Hartree
70	RY(8)N7	810	0.000000006	2.919244890 Hartree
71	RY(9)N7	811	0.000000445	2.116906095 Hartree
72	RY(10)N7	812	0.000000157	2.196609005 Hartree
73	RY(1)H8	813	0.001594055	0.645701583 Hartree
74	RY(1)H9	814	0.001594055	0.645701583 Hartree
75	RY(1)H10	815	0.002826788	0.651082558 Hartree
76	RY(1)H11	816	0.000875717	0.671577182 Hartree
77	RY(1)H12	817	0.000886066	0.670481929 Hartree
78	RY(1)H13	818	0.001798728	0.679526612 Hartree

Quote