WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H10
Symmetry	C2H
Basis	6-31G(d)
RB3LYP Energy	-158.458046479 Hartree
Dipole Moment	0.0000 Debye
Server	batch (203321)
CPU time	3.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.441268
2	C	-0.239889
3	C	-0.239889
4	C	-0.441268
5	H	0.141107
6	H	0.140850
7	H	0.140850
8	H	0.129175
9	H	0.129175
10	H	0.129175
11	H	0.129175
12	H	0.141107
13	H	0.140850
14	H	0.140850

Molecular Orbitals

Display Range		- / 80
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-10.17600 Hartree
2	BU	2	-10.17579 Hartree
3	BU	2	-10.17002 Hartree
4	AG	2	-10.17002 Hartree
5	AG	2	-0.78714 Hartree
6	BU	2	-0.71806 Hartree
7	AG	2	-0.62571 Hartree
8	BU	2	-0.57149 Hartree
9	AU	2	-0.46278 Hartree
10	AG	2	-0.42080 Hartree
11	BU	2	-0.41330 Hartree
12	BG	2	-0.40627 Hartree
13	BU	2	-0.36433 Hartree
14	AU	2	-0.34689 Hartree
15	AG	2	-0.32860 Hartree
16	BG	2	-0.31921 Hartree
17	AG	2	-0.31759 Hartree
18	AG	0	0.09489 Hartree
19	BU	0	0.12076 Hartree
20	AU	0	0.13575 Hartree
21	BU	0	0.14572 Hartree
22	AG	0	0.17084 Hartree
23	BU	0	0.18381 Hartree
24	AG	0	0.18479 Hartree
25	BG	0	0.18753 Hartree
26	BG	0	0.19851 Hartree
27	AU	0	0.19886 Hartree
28	BU	0	0.24697 Hartree
29	AG	0	0.25699 Hartree
30	BU	0	0.26281 Hartree
31	BU	0	0.49741 Hartree
32	AG	0	0.50478 Hartree
33	AU	0	0.55521 Hartree
34	AG	0	0.55630 Hartree
35	BG	0	0.55684 Hartree
36	BU	0	0.62254 Hartree
37	AG	0	0.65391 Hartree
38	AU	0	0.65402 Hartree
39	BU	0	0.69734 Hartree
40	BU	0	0.76369 Hartree
41	BG	0	0.79334 Hartree
42	AG	0	0.85954 Hartree
43	AU	0	0.86085 Hartree
44	AG	0	0.89345 Hartree
45	BU	0	0.90578 Hartree
46	BG	0	0.91410 Hartree
47	AU	0	0.92350 Hartree
48	AG	0	0.92648 Hartree
49	BU	0	0.95345 Hartree
50	BU	0	0.96642 Hartree
51	AG	0	0.98930 Hartree
52	AG	0	1.01802 Hartree
53	BG	0	1.02420 Hartree
54	BU	0	1.36304 Hartree
55	AU	0	1.43470 Hartree
56	AG	0	1.44626 Hartree
57	BU	0	1.46677 Hartree
58	AG	0	1.62456 Hartree
59	BU	0	1.66950 Hartree
60	BG	0	1.84378 Hartree
61	BU	0	1.88123 Hartree
62	AG	0	1.90259 Hartree
63	AU	0	1.96131 Hartree
64	AG	0	1.96215 Hartree
65	BU	0	2.01275 Hartree
66	BG	0	2.06585 Hartree
67	AG	0	2.15888 Hartree
68	BG	0	2.25802 Hartree
69	AU	0	2.25929 Hartree
70	BU	0	2.29543 Hartree
71	BG	0	2.38760 Hartree
72	AU	0	2.40059 Hartree
73	AG	0	2.40220 Hartree
74	BU	0	2.54806 Hartree
75	AG	0	2.67611 Hartree
76	BU	0	2.74438 Hartree
77	AG	0	4.12722 Hartree
78	BU	0	4.23905 Hartree
79	AG	0	4.36146 Hartree
80	BU	0	4.50924 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67343
2	C	-0.45515
3	C	-0.45515
4	C	-0.67343
5	H	0.23097
6	H	0.22374
7	H	0.22374
8	H	0.22507
9	H	0.22507
10	H	0.22507
11	H	0.22507
12	H	0.23097
13	H	0.22374
14	H	0.22374

Natural Atomic Orbitals

Display Range		- / 80
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999465370	-10.041081479 Hartree
2	C1 Val(2S)	1.101719262	-0.246807580 Hartree
3	C1 Ryd(3S)	0.000323474	1.269737525 Hartree
4	C1 Ryd(4S)	0.000014373	4.240127487 Hartree
5	C1 Val(2p)	1.240841972	-0.071386724 Hartree
6	C1 Ryd(3p)	0.001896698	0.704845612 Hartree
7	C1 Val(2p)	1.086425108	-0.059805156 Hartree
8	C1 Ryd(3p)	0.000836481	0.560543767 Hartree
9	C1 Val(2p)	1.237560540	-0.071162558 Hartree
10	C1 Ryd(3p)	0.001028966	0.650170459 Hartree
11	C1 Ryd(3d)	0.000664708	1.961598122 Hartree
12	C1 Ryd(3d)	0.000699204	2.056242865 Hartree
13	C1 Ryd(3d)	0.000655678	1.971207601 Hartree
14	C1 Ryd(3d)	0.000652972	2.206067139 Hartree
15	C1 Ryd(3d)	0.000644742	2.104345490 Hartree
16	C2 Cor(1S)	1.999352249	-10.041564937 Hartree
17	C2 Val(2S)	1.037144236	-0.226709612 Hartree
18	C2 Ryd(3S)	0.000892523	1.363621125 Hartree
19	C2 Ryd(4S)	0.000021428	4.292764873 Hartree
20	C2 Val(2p)	1.108428989	-0.059995274 Hartree
21	C2 Ryd(3p)	0.000997211	0.612803746 Hartree
22	C2 Val(2p)	1.065481704	-0.059472268 Hartree
23	C2 Ryd(3p)	0.001905480	0.705474991 Hartree
24	C2 Val(2p)	1.234800141	-0.068110672 Hartree
25	C2 Ryd(3p)	0.002589652	0.791147894 Hartree
26	C2 Ryd(3d)	0.000615169	2.044693308 Hartree
27	C2 Ryd(3d)	0.001088155	2.111608913 Hartree
28	C2 Ryd(3d)	0.000606686	1.983473832 Hartree
29	C2 Ryd(3d)	0.000655521	2.254551974 Hartree
30	C2 Ryd(3d)	0.000572498	2.128526494 Hartree
31	C3 Cor(1S)	1.999352249	-10.041564937 Hartree
32	C3 Val(2S)	1.037144236	-0.226709612 Hartree
33	C3 Ryd(3S)	0.000892523	1.363621125 Hartree
34	C3 Ryd(4S)	0.000021428	4.292764873 Hartree
35	C3 Val(2p)	1.108428989	-0.059995274 Hartree
36	C3 Ryd(3p)	0.000997211	0.612803746 Hartree
37	C3 Val(2p)	1.065481704	-0.059472268 Hartree
38	C3 Ryd(3p)	0.001905480	0.705474991 Hartree
39	C3 Val(2p)	1.234800141	-0.068110672 Hartree
40	C3 Ryd(3p)	0.002589652	0.791147894 Hartree
41	C3 Ryd(3d)	0.000615169	2.044693308 Hartree
42	C3 Ryd(3d)	0.001088155	2.111608913 Hartree
43	C3 Ryd(3d)	0.000606686	1.983473832 Hartree
44	C3 Ryd(3d)	0.000655521	2.254551974 Hartree
45	C3 Ryd(3d)	0.000572498	2.128526494 Hartree
46	C4 Cor(1S)	1.999465370	-10.041081479 Hartree
47	C4 Val(2S)	1.101719262	-0.246807580 Hartree
48	C4 Ryd(3S)	0.000323474	1.269737525 Hartree
49	C4 Ryd(4S)	0.000014373	4.240127487 Hartree
50	C4 Val(2p)	1.240841972	-0.071386724 Hartree
51	C4 Ryd(3p)	0.001896698	0.704845612 Hartree
52	C4 Val(2p)	1.086425108	-0.059805156 Hartree
53	C4 Ryd(3p)	0.000836481	0.560543767 Hartree
54	C4 Val(2p)	1.237560540	-0.071162558 Hartree
55	C4 Ryd(3p)	0.001028966	0.650170459 Hartree
56	C4 Ryd(3d)	0.000664708	1.961598122 Hartree
57	C4 Ryd(3d)	0.000699204	2.056242865 Hartree
58	C4 Ryd(3d)	0.000655678	1.971207601 Hartree
59	C4 Ryd(3d)	0.000652972	2.206067139 Hartree
60	C4 Ryd(3d)	0.000644742	2.104345490 Hartree
61	H5 Val(1S)	0.768199095	0.095490656 Hartree
62	H5 Ryd(2S)	0.000833842	0.651460455 Hartree
63	H6 Val(1S)	0.775153714	0.090778941 Hartree
64	H6 Ryd(2S)	0.001104708	0.663951423 Hartree
65	H7 Val(1S)	0.775153714	0.090778941 Hartree
66	H7 Ryd(2S)	0.001104708	0.663951423 Hartree
67	H8 Val(1S)	0.773252355	0.094178753 Hartree
68	H8 Ryd(2S)	0.001682160	0.670562719 Hartree
69	H9 Val(1S)	0.773252355	0.094178753 Hartree
70	H9 Ryd(2S)	0.001682160	0.670562719 Hartree
71	H10 Val(1S)	0.773252355	0.094178753 Hartree
72	H10 Ryd(2S)	0.001682160	0.670562719 Hartree
73	H11 Val(1S)	0.773252355	0.094178753 Hartree
74	H11 Ryd(2S)	0.001682160	0.670562719 Hartree
75	H12 Val(1S)	0.768199095	0.095490656 Hartree
76	H12 Ryd(2S)	0.000833842	0.651460455 Hartree
77	H13 Val(1S)	0.775153714	0.090778941 Hartree
78	H13 Ryd(2S)	0.001104708	0.663951423 Hartree
79	H14 Val(1S)	0.775153714	0.090778941 Hartree
80	H14 Ryd(2S)	0.001104708	0.663951423 Hartree

Natural Hybrid Orbitals

Display Range		- / 80
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.50%)p2.51(71.46%)d0.00(0.04%)	0.994865417	-0.085813724 Hartree
2	BD(1)C2(C1) 2s(27.12%)p2.69(72.84%)d0.00(0.04%)	1.002707053	-0.088874202 Hartree
3	BD(1)C1(H12) 1s(24.05%)p3.16(75.89%)d0.00(0.06%)	1.227310813	-0.115218566 Hartree
4	BD(1)H12(C1) 12s(100.00%)	0.768199012	0.095681467 Hartree
5	BD(1)C1(H13) 1s(23.72%)p3.21(76.21%)d0.00(0.06%)	1.224014901	-0.116163298 Hartree
6	BD(1)H13(C1) 13s(100.00%)	0.775152504	0.091503201 Hartree
7	BD(1)C1(H14) 1s(23.72%)p3.21(76.21%)d0.00(0.06%)	1.224014901	-0.116163298 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.775152504	0.091503201 Hartree
9	BD(1)C2(C3) 2s(27.45%)p2.64(72.51%)d0.00(0.04%)	1.000666999	-0.085877144 Hartree
10	BD(1)C3(C2) 3s(27.45%)p2.64(72.51%)d0.00(0.04%)	1.000666999	-0.085877144 Hartree
11	BD(1)C2(H10) 2s(22.73%)p3.40(77.20%)d0.00(0.07%)	1.222970947	-0.111360771 Hartree
12	BD(1)H10(C2) 10s(100.00%)	0.773246839	0.095733354 Hartree
13	BD(1)C2(H11) 2s(22.73%)p3.40(77.20%)d0.00(0.07%)	1.222970947	-0.111360771 Hartree
14	BD(1)H11(C2) 11s(100.00%)	0.773246839	0.095733354 Hartree
15	BD(1)C3(C4) 3s(27.12%)p2.69(72.84%)d0.00(0.04%)	1.002707053	-0.088874202 Hartree
16	BD(1)C4(C3) 4s(28.50%)p2.51(71.46%)d0.00(0.04%)	0.994865417	-0.085813724 Hartree
17	BD(1)C3(H8) 3s(22.73%)p3.40(77.20%)d0.00(0.07%)	1.222970947	-0.111360771 Hartree
18	BD(1)H8(C3) 8s(100.00%)	0.773246839	0.095733354 Hartree
19	BD(1)C3(H9) 3s(22.73%)p3.40(77.20%)d0.00(0.07%)	1.222970947	-0.111360771 Hartree
20	BD(1)H9(C3) 9s(100.00%)	0.773246839	0.095733354 Hartree
21	BD(1)C4(H5) 4s(24.05%)p3.16(75.89%)d0.00(0.06%)	1.227310813	-0.115218566 Hartree
22	BD(1)H5(C4) 5s(100.00%)	0.768199012	0.095681467 Hartree
23	BD(1)C4(H6) 4s(23.72%)p3.21(76.21%)d0.00(0.06%)	1.224014901	-0.116163298 Hartree
24	BD(1)H6(C4) 6s(100.00%)	0.775152504	0.091503201 Hartree
25	BD(1)C4(H7) 4s(23.72%)p3.21(76.21%)d0.00(0.06%)	1.224014901	-0.116163298 Hartree
26	BD(1)H7(C4) 7s(100.00%)	0.775152504	0.091503201 Hartree
27	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999465405	-10.040839451 Hartree
28	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999351982	-10.041402010 Hartree
29	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999351982	-10.041402010 Hartree
30	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999465405	-10.040839451 Hartree
31	RY*(1)C1 s(1.84%)p45.95(84.68%)d7.31(13.47%)	0.002020808	0.939995928 Hartree
32	RY*(2)C1 s(0.00%)p1.00(76.32%)d0.31(23.68%)	0.001317798	1.020316378 Hartree
33	RY*(3)C1 s(15.99%)p5.19(83.04%)d0.06(0.97%)	0.000259981	0.689847424 Hartree
34	RY*(4)C1 s(75.47%)p0.19(14.60%)d0.13(9.93%)	0.000136357	1.454653551 Hartree
35	RY*(5)C1 s(1.85%)p0.14(0.26%)d53.03(97.90%)	0.000010721	2.224213919 Hartree
36	RY*(6)C1 s(8.94%)p1.66(14.81%)d8.53(76.25%)	0.000005685	1.698855458 Hartree
37	RY*(7)C1 s(0.00%)p1.00(3.00%)d32.32(97.00%)	0.000003181	1.972900557 Hartree
38	RY*(8)C1 s(0.00%)p1.00(20.77%)d3.81(79.23%)	0.000002395	1.679866919 Hartree
39	RY*(9)C1 s(95.91%)p0.02(2.08%)d0.02(2.01%)	0.000000189	3.960243439 Hartree
40	RY*(10)C1 s(0.01%)p57.83(0.66%)d99.99(99.33%)	0.000000996	2.067947336 Hartree
41	RY*(1)C2 s(0.00%)p1.00(86.25%)d0.16(13.75%)	0.002688029	1.073342518 Hartree
42	RY*(2)C2 s(9.90%)p8.09(80.10%)d1.01(10.00%)	0.002199292	0.944859848 Hartree
43	RY*(3)C2 s(5.48%)p13.36(73.16%)d3.90(21.37%)	0.000987035	1.001200867 Hartree
44	RY*(4)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000249231	1.873096014 Hartree
45	RY*(5)C2 s(77.34%)p0.28(21.81%)d0.01(0.85%)	0.000184873	1.199022154 Hartree
46	RY*(6)C2 s(13.90%)p1.22(16.94%)d4.97(69.15%)	0.000112327	2.010913313 Hartree
47	RY*(7)C2 s(1.76%)p3.34(5.90%)d52.35(92.34%)	0.000058441	2.197929947 Hartree
48	RY*(8)C2 s(90.74%)p0.02(2.20%)d0.08(7.06%)	0.000003877	4.000506895 Hartree
49	RY*(9)C2 s(0.00%)p1.00(13.84%)d6.23(86.16%)	0.000000001	1.935517555 Hartree
50	RY*(10)C2 s(0.84%)p0.05(0.05%)d99.99(99.11%)	0.000000608	2.035300173 Hartree
51	RY*(1)C3 s(0.00%)p1.00(86.25%)d0.16(13.75%)	0.002688029	1.073342518 Hartree
52	RY*(2)C3 s(9.90%)p8.09(80.10%)d1.01(10.00%)	0.002199292	0.944859848 Hartree
53	RY*(3)C3 s(5.48%)p13.36(73.16%)d3.90(21.37%)	0.000987035	1.001200867 Hartree
54	RY*(4)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000249231	1.873096014 Hartree
55	RY*(5)C3 s(77.34%)p0.28(21.81%)d0.01(0.85%)	0.000184873	1.199022154 Hartree
56	RY*(6)C3 s(13.90%)p1.22(16.94%)d4.97(69.15%)	0.000112327	2.010913313 Hartree
57	RY*(7)C3 s(1.76%)p3.34(5.90%)d52.35(92.34%)	0.000058441	2.197929947 Hartree
58	RY*(8)C3 s(90.74%)p0.02(2.20%)d0.08(7.06%)	0.000003877	4.000506895 Hartree
59	RY*(9)C3 s(0.00%)p1.00(13.84%)d6.23(86.16%)	0.000000001	1.935517555 Hartree
60	RY*(10)C3 s(0.84%)p0.05(0.05%)d99.99(99.11%)	0.000000608	2.035300173 Hartree
61	RY*(1)C4 s(1.84%)p45.95(84.68%)d7.31(13.47%)	0.002020808	0.939995928 Hartree
62	RY*(2)C4 s(0.00%)p1.00(76.32%)d0.31(23.68%)	0.001317798	1.020316378 Hartree
63	RY*(3)C4 s(15.99%)p5.19(83.04%)d0.06(0.97%)	0.000259981	0.689847424 Hartree
64	RY*(4)C4 s(75.47%)p0.19(14.60%)d0.13(9.93%)	0.000136357	1.454653550 Hartree
65	RY*(5)C4 s(1.85%)p0.14(0.26%)d53.03(97.90%)	0.000010721	2.224213919 Hartree
66	RY*(6)C4 s(8.94%)p1.66(14.81%)d8.53(76.25%)	0.000005685	1.698855457 Hartree
67	RY*(7)C4 s(0.00%)p1.00(3.00%)d32.32(97.00%)	0.000003181	1.972900557 Hartree
68	RY*(8)C4 s(0.00%)p1.00(20.77%)d3.81(79.23%)	0.000002395	1.679866919 Hartree
69	RY*(9)C4 s(95.91%)p0.02(2.08%)d0.02(2.01%)	0.000000189	3.960243439 Hartree
70	RY*(10)C4 s(0.01%)p57.83(0.66%)d99.99(99.33%)	0.000000996	2.067947336 Hartree
71	RY*(1)H5 s(100.00%)	0.000833925	0.651269644 Hartree
72	RY*(1)H6 s(100.00%)	0.001105918	0.663227164 Hartree
73	RY*(1)H7 s(100.00%)	0.001105918	0.663227164 Hartree
74	RY*(1)H8 s(100.00%)	0.001687676	0.669008119 Hartree
75	RY*(1)H9 s(100.00%)	0.001687676	0.669008119 Hartree
76	RY*(1)H10 s(100.00%)	0.001687676	0.669008119 Hartree
77	RY*(1)H11 s(100.00%)	0.001687676	0.669008119 Hartree
78	RY*(1)H12 s(100.00%)	0.000833925	0.651269644 Hartree
79	RY*(1)H13 s(100.00%)	0.001105918	0.663227164 Hartree
80	RY*(1)H14 s(100.00%)	0.001105918	0.663227164 Hartree

Natural Bond Orbitals

Display Range		- / 80
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	416, 417	1.990784265	-0.578322562 Hartree
2	BD(1)C1-H12	418, 419	1.990528078	-0.483576773 Hartree
3	BD(1)C1-H13	420, 421	1.991100311	-0.482791515 Hartree
4	BD(1)C1-H14	422, 423	1.991100311	-0.482791515 Hartree
5	BD(1)C2-C3	424, 425	1.985966260	-0.574418060 Hartree
6	BD(1)C2-H10	426, 427	1.981580318	-0.474402124 Hartree
7	BD(1)C2-H11	428, 429	1.981580319	-0.474402124 Hartree
8	BD(1)C3-C4	430, 431	1.990784265	-0.578322562 Hartree
9	BD(1)C3-H8	432, 433	1.981580318	-0.474402124 Hartree
10	BD(1)C3-H9	434, 435	1.981580319	-0.474402124 Hartree
11	BD(1)C4-H5	436, 437	1.990528078	-0.483576773 Hartree
12	BD(1)C4-H6	438, 439	1.991100311	-0.482791515 Hartree
13	BD(1)C4-H7	440, 441	1.991100311	-0.482791515 Hartree
14	CR(1)C1	442	1.999465405	-10.040839451 Hartree
15	CR(1)C2	443	1.999351982	-10.041402010 Hartree
16	CR(1)C3	444	1.999351982	-10.041402010 Hartree
17	CR(1)C4	445	1.999465405	-10.040839451 Hartree
18	RY*(1)C1	446	0.002020808	0.939995928 Hartree
19	RY*(2)C1	447	0.001317798	1.020316378 Hartree
20	RY*(3)C1	448	0.000259981	0.689847424 Hartree
21	RY*(4)C1	449	0.000136357	1.454653551 Hartree
22	RY*(5)C1	450	0.000010721	2.224213919 Hartree
23	RY*(6)C1	451	0.000005685	1.698855458 Hartree
24	RY*(7)C1	452	0.000003181	1.972900557 Hartree
25	RY*(8)C1	453	0.000002395	1.679866919 Hartree
26	RY*(9)C1	454	0.000000189	3.960243439 Hartree
27	RY*(10)C1	455	0.000000996	2.067947336 Hartree
28	RY*(1)C2	456	0.002688029	1.073342518 Hartree
29	RY*(2)C2	457	0.002199292	0.944859848 Hartree
30	RY*(3)C2	458	0.000987035	1.001200867 Hartree
31	RY*(4)C2	459	0.000249231	1.873096014 Hartree
32	RY*(5)C2	460	0.000184873	1.199022154 Hartree
33	RY*(6)C2	461	0.000112327	2.010913313 Hartree
34	RY*(7)C2	462	0.000058441	2.197929947 Hartree
35	RY*(8)C2	463	0.000003877	4.000506895 Hartree
36	RY*(9)C2	464	0.000000001	1.935517555 Hartree
37	RY*(10)C2	465	0.000000608	2.035300173 Hartree
38	RY*(1)C3	466	0.002688029	1.073342518 Hartree
39	RY*(2)C3	467	0.002199292	0.944859848 Hartree
40	RY*(3)C3	468	0.000987035	1.001200867 Hartree
41	RY*(4)C3	469	0.000249231	1.873096014 Hartree
42	RY*(5)C3	470	0.000184873	1.199022154 Hartree
43	RY*(6)C3	471	0.000112327	2.010913313 Hartree
44	RY*(7)C3	472	0.000058441	2.197929947 Hartree
45	RY*(8)C3	473	0.000003877	4.000506895 Hartree
46	RY*(9)C3	474	0.000000001	1.935517555 Hartree
47	RY*(10)C3	475	0.000000608	2.035300173 Hartree
48	RY*(1)C4	476	0.002020808	0.939995928 Hartree
49	RY*(2)C4	477	0.001317798	1.020316378 Hartree
50	RY*(3)C4	478	0.000259981	0.689847424 Hartree
51	RY*(4)C4	479	0.000136357	1.454653550 Hartree
52	RY*(5)C4	480	0.000010721	2.224213919 Hartree
53	RY*(6)C4	481	0.000005685	1.698855457 Hartree
54	RY*(7)C4	482	0.000003181	1.972900557 Hartree
55	RY*(8)C4	483	0.000002395	1.679866919 Hartree
56	RY*(9)C4	484	0.000000189	3.960243439 Hartree
57	RY*(10)C4	485	0.000000996	2.067947336 Hartree
58	RY*(1)H5	486	0.000833925	0.651269644 Hartree
59	RY*(1)H6	487	0.001105918	0.663227164 Hartree
60	RY*(1)H7	488	0.001105918	0.663227164 Hartree
61	RY*(1)H8	489	0.001687676	0.669008119 Hartree
62	RY*(1)H9	490	0.001687676	0.669008119 Hartree
63	RY*(1)H10	491	0.001687676	0.669008119 Hartree
64	RY*(1)H11	492	0.001687676	0.669008119 Hartree
65	RY*(1)H12	493	0.000833925	0.651269644 Hartree
66	RY*(1)H13	494	0.001105918	0.663227164 Hartree
67	RY*(1)H14	495	0.001105918	0.663227164 Hartree
68	BD*(1)C1-C2		0.006788204	0.403634637 Hartree
69	BD*(1)C1-H12		0.004981746	0.464039675 Hartree
70	BD*(1)C1-H13		0.008067093	0.458131417 Hartree
71	BD*(1)C1-H14		0.008067093	0.458131417 Hartree
72	BD*(1)C2-C3		0.015367738	0.402663773 Hartree
73	BD*(1)C2-H10		0.014637467	0.458774706 Hartree
74	BD*(1)C2-H11		0.014637467	0.458774706 Hartree
75	BD*(1)C3-C4		0.006788204	0.403634637 Hartree
76	BD*(1)C3-H8		0.014637467	0.458774706 Hartree
77	BD*(1)C3-H9		0.014637467	0.458774706 Hartree
78	BD*(1)C4-H5		0.004981746	0.464039675 Hartree
79	BD*(1)C4-H6		0.008067093	0.458131417 Hartree
80	BD*(1)C4-H7		0.008067093	0.458131417 Hartree

Quote