WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	BH4(1-)
Symmetry	TD
Basis	CC-pVTZ
RM062X Energy	-27.2385417993 Hartree
Dipole Moment	0.0000 Debye
Server	chem344 (2213989)
CPU time	9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	B	-0.442431
2	H	-0.139392
3	H	-0.139392
4	H	-0.139392
5	H	-0.139392

Molecular Orbitals

Display Range		- / 86
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-6.72330 Hartree
2	A1	2	-0.32830 Hartree
3	T2	2	-0.11214 Hartree
4	T2	2	-0.11214 Hartree
5	T2	2	-0.11214 Hartree
6	A1	0	0.33169 Hartree
7	T2	0	0.34611 Hartree
8	T2	0	0.34611 Hartree
9	T2	0	0.34611 Hartree
10	T2	0	0.42651 Hartree
11	T2	0	0.42651 Hartree
12	T2	0	0.42651 Hartree
13	A1	0	0.61844 Hartree
14	E	0	0.64432 Hartree
15	E	0	0.64432 Hartree
16	T2	0	0.67519 Hartree
17	T2	0	0.67519 Hartree
18	T2	0	0.67519 Hartree
19	A1	0	0.80041 Hartree
20	T2	0	0.95636 Hartree
21	T2	0	0.95636 Hartree
22	T2	0	0.95636 Hartree
23	T1	0	1.08647 Hartree
24	T1	0	1.08647 Hartree
25	T1	0	1.08647 Hartree
26	T2	0	1.21905 Hartree
27	T2	0	1.21905 Hartree
28	T2	0	1.21905 Hartree
29	T2	0	1.52887 Hartree
30	T2	0	1.52887 Hartree
31	T2	0	1.52887 Hartree
32	E	0	1.54004 Hartree
33	E	0	1.54004 Hartree
34	T2	0	1.76364 Hartree
35	T2	0	1.76364 Hartree
36	T2	0	1.76364 Hartree
37	A1	0	1.77426 Hartree
38	A1	0	1.98497 Hartree
39	E	0	2.09572 Hartree
40	E	0	2.09572 Hartree
41	T2	0	2.25998 Hartree
42	T2	0	2.25998 Hartree
43	T2	0	2.25998 Hartree
44	T1	0	2.36990 Hartree
45	T1	0	2.36990 Hartree
46	T1	0	2.36990 Hartree
47	T2	0	2.81764 Hartree
48	T2	0	2.81764 Hartree
49	T2	0	2.81764 Hartree
50	T2	0	3.03648 Hartree
51	T2	0	3.03648 Hartree
52	T2	0	3.03648 Hartree
53	A1	0	3.31810 Hartree
54	T1	0	3.47083 Hartree
55	T1	0	3.47083 Hartree
56	T1	0	3.47083 Hartree
57	E	0	3.48983 Hartree
58	E	0	3.48983 Hartree
59	T2	0	3.89093 Hartree
60	T2	0	3.89093 Hartree
61	T2	0	3.89093 Hartree
62	T1	0	4.10712 Hartree
63	T1	0	4.10712 Hartree
64	T1	0	4.10712 Hartree
65	T2	0	4.16221 Hartree
66	T2	0	4.16221 Hartree
67	T2	0	4.16221 Hartree
68	A1	0	4.26437 Hartree
69	E	0	4.28088 Hartree
70	E	0	4.28088 Hartree
71	T2	0	4.41058 Hartree
72	T2	0	4.41058 Hartree
73	T2	0	4.41058 Hartree
74	T1	0	4.66638 Hartree
75	T1	0	4.66638 Hartree
76	T1	0	4.66638 Hartree
77	E	0	4.82594 Hartree
78	E	0	4.82594 Hartree
79	A1	0	4.87108 Hartree
80	T2	0	4.95797 Hartree
81	T2	0	4.95797 Hartree
82	T2	0	4.95797 Hartree
83	T2	0	5.19497 Hartree
84	T2	0	5.19497 Hartree
85	T2	0	5.19497 Hartree
86	A1	0	11.92866 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	B	-0.71720
2	H	-0.07070
3	H	-0.07070
4	H	-0.07070
5	H	-0.07070

Natural Atomic Orbitals

Display Range		- / 86
Orbital	Description	Occupancy	Energy	Actions
1	B1 Cor(1S)	1.999660203	-6.629684885 Hartree
2	B1 Val(2S)	0.889260591	0.220212410 Hartree
3	B1 Ryd(3S)	0.000000000	0.966414424 Hartree
4	B1 Ryd(4S)	0.000000000	3.962447629 Hartree
5	B1 Val(2p)	0.942109539	0.265788431 Hartree
6	B1 Ryd(4p)	0.000000000	1.098372925 Hartree
7	B1 Ryd(3p)	0.000000000	1.095358209 Hartree
8	B1 Val(2p)	0.942109539	0.265788431 Hartree
9	B1 Ryd(4p)	0.000000000	1.098372925 Hartree
10	B1 Ryd(3p)	0.000000000	1.095358209 Hartree
11	B1 Val(2p)	0.942109539	0.265788431 Hartree
12	B1 Ryd(4p)	0.000000000	1.098372925 Hartree
13	B1 Ryd(3p)	0.000000000	1.095358209 Hartree
14	B1 Ryd(4d)	0.000554682	2.839192209 Hartree
15	B1 Ryd(3d)	0.000000000	1.244163727 Hartree
16	B1 Ryd(4d)	0.000554682	2.839192209 Hartree
17	B1 Ryd(3d)	0.000000000	1.244163727 Hartree
18	B1 Ryd(4d)	0.000554682	2.839192209 Hartree
19	B1 Ryd(3d)	0.000000000	1.244163727 Hartree
20	B1 Ryd(4d)	0.000000000	2.599821526 Hartree
21	B1 Ryd(3d)	0.000000000	1.242839894 Hartree
22	B1 Ryd(4d)	0.000000000	2.599821526 Hartree
23	B1 Ryd(3d)	0.000000000	1.242839894 Hartree
24	B1 Ryd(4f)	0.000018216	2.680455939 Hartree
25	B1 Ryd(4f)	0.000006831	2.654922191 Hartree
26	B1 Ryd(4f)	0.000006831	2.654922191 Hartree
27	B1 Ryd(4f)	0.000000000	2.639601943 Hartree
28	B1 Ryd(4f)	0.000229215	3.801489899 Hartree
29	B1 Ryd(4f)	0.000011385	2.665135690 Hartree
30	B1 Ryd(4f)	0.000011385	2.665135690 Hartree
31	H2 Val(1S)	1.069495436	0.193769243 Hartree
32	H2 Ryd(2S)	0.000287614	0.798646589 Hartree
33	H2 Ryd(3S)	0.000035859	2.718421282 Hartree
34	H2 Ryd(3p)	0.000227151	3.509550492 Hartree
35	H2 Ryd(2p)	0.000002653	2.948174774 Hartree
36	H2 Ryd(3p)	0.000227151	3.509550492 Hartree
37	H2 Ryd(2p)	0.000002653	2.948174774 Hartree
38	H2 Ryd(3p)	0.000227151	3.509550492 Hartree
39	H2 Ryd(2p)	0.000002653	2.948174774 Hartree
40	H2 Ryd(3d)	0.000051198	3.925300204 Hartree
41	H2 Ryd(3d)	0.000051198	3.925300204 Hartree
42	H2 Ryd(3d)	0.000051198	3.925300204 Hartree
43	H2 Ryd(3d)	0.000019377	3.908032919 Hartree
44	H2 Ryd(3d)	0.000019377	3.908032919 Hartree
45	H3 Val(1S)	1.069495436	0.193769243 Hartree
46	H3 Ryd(2S)	0.000287614	0.798646589 Hartree
47	H3 Ryd(3S)	0.000035859	2.718421281 Hartree
48	H3 Ryd(3p)	0.000227151	3.509550492 Hartree
49	H3 Ryd(2p)	0.000002653	2.948174774 Hartree
50	H3 Ryd(3p)	0.000227151	3.509550492 Hartree
51	H3 Ryd(2p)	0.000002653	2.948174774 Hartree
52	H3 Ryd(3p)	0.000227151	3.509550492 Hartree
53	H3 Ryd(2p)	0.000002653	2.948174774 Hartree
54	H3 Ryd(3d)	0.000051198	3.925300204 Hartree
55	H3 Ryd(3d)	0.000051198	3.925300204 Hartree
56	H3 Ryd(3d)	0.000051198	3.925300204 Hartree
57	H3 Ryd(3d)	0.000019377	3.908032919 Hartree
58	H3 Ryd(3d)	0.000019377	3.908032919 Hartree
59	H4 Val(1S)	1.069495436	0.193769243 Hartree
60	H4 Ryd(2S)	0.000287614	0.798646589 Hartree
61	H4 Ryd(3S)	0.000035859	2.718421282 Hartree
62	H4 Ryd(3p)	0.000227151	3.509550492 Hartree
63	H4 Ryd(2p)	0.000002653	2.948174774 Hartree
64	H4 Ryd(3p)	0.000227151	3.509550492 Hartree
65	H4 Ryd(2p)	0.000002653	2.948174774 Hartree
66	H4 Ryd(3p)	0.000227151	3.509550492 Hartree
67	H4 Ryd(2p)	0.000002653	2.948174774 Hartree
68	H4 Ryd(3d)	0.000051198	3.925300204 Hartree
69	H4 Ryd(3d)	0.000051198	3.925300204 Hartree
70	H4 Ryd(3d)	0.000051198	3.925300204 Hartree
71	H4 Ryd(3d)	0.000019377	3.908032919 Hartree
72	H4 Ryd(3d)	0.000019377	3.908032919 Hartree
73	H5 Val(1S)	1.069495436	0.193769243 Hartree
74	H5 Ryd(2S)	0.000287614	0.798646589 Hartree
75	H5 Ryd(3S)	0.000035859	2.718421282 Hartree
76	H5 Ryd(3p)	0.000227151	3.509550492 Hartree
77	H5 Ryd(2p)	0.000002653	2.948174774 Hartree
78	H5 Ryd(3p)	0.000227151	3.509550492 Hartree
79	H5 Ryd(2p)	0.000002653	2.948174774 Hartree
80	H5 Ryd(3p)	0.000227151	3.509550492 Hartree
81	H5 Ryd(2p)	0.000002653	2.948174774 Hartree
82	H5 Ryd(3d)	0.000051198	3.925300204 Hartree
83	H5 Ryd(3d)	0.000051198	3.925300204 Hartree
84	H5 Ryd(3d)	0.000051198	3.925300204 Hartree
85	H5 Ryd(3d)	0.000019377	3.908032919 Hartree
86	H5 Ryd(3d)	0.000019377	3.908032919 Hartree

Natural Hybrid Orbitals

Display Range		- / 86
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)B1(H2) 1s(24.99%)p3.00(74.95%)d0.00(0.04%)	0.929384073	0.257378579 Hartree
2	BD(1)H2(B1)	1.070230168	0.193866690 Hartree
3	BD(1)B1(H3) 1s(24.99%)p3.00(74.95%)d0.00(0.04%)	0.929384073	0.257378579 Hartree
4	BD(1)H3(B1)	1.070230168	0.193866690 Hartree
5	BD(1)B1(H4) 1s(24.99%)p3.00(74.95%)d0.00(0.04%)	0.929384073	0.257378579 Hartree
6	BD(1)H4(B1)	1.070230168	0.193866690 Hartree
7	BD(1)B1(H5) 1s(24.99%)p3.00(74.95%)d0.00(0.04%)	0.929384073	0.257378579 Hartree
8	BD(1)H5(B1)	1.070230168	0.193866690 Hartree
9	CR(1)B1 s(100.00%)	1.999660195	-6.629574328 Hartree
10	RY*(1)B1 s(100.00%)	0.000000000	0.966414424 Hartree
11	RY*(2)B1 s(100.00%)	0.000000000	3.962447629 Hartree
12	RY*(3)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.098372925 Hartree
13	RY*(4)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.095358209 Hartree
14	RY*(5)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.098372925 Hartree
15	RY*(6)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.095358209 Hartree
16	RY*(7)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.098372925 Hartree
17	RY*(8)B1 s(0.00%)p1.00(100.00%)	0.000000000	1.095358209 Hartree
18	RY*(9)B1 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000000000	2.836780186 Hartree
19	RY*(10)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.244163727 Hartree
20	RY*(11)B1 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000000000	2.836780186 Hartree
21	RY*(12)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.244163727 Hartree
22	RY*(13)B1 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000000000	2.836780186 Hartree
23	RY*(14)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.244163727 Hartree
24	RY*(15)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.599821526 Hartree
25	RY*(16)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.242839894 Hartree
26	RY*(17)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.599821526 Hartree
27	RY*(18)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.242839894 Hartree
28	RY*(19)B1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	2.680602411 Hartree
29	RY*(20)B1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	2.654976932 Hartree
30	RY*(21)B1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	2.654976932 Hartree
31	RY*(22)B1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	2.639601943 Hartree
32	RY*(23)B1 s(0.03%)p0.00(0.00%)d0.00(0.00%)	0.000000829	3.796239382 Hartree
33	RY*(24)B1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	2.665227421 Hartree
34	RY*(25)B1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	2.665227421 Hartree
35	RY*(1)H2 s(98.28%)p0.01(1.46%)d0.00(0.26%)	0.000292587	0.812347426 Hartree
36	RY*(2)H2 s(42.28%)p1.04(43.93%)d0.33(13.79%)	0.000055893	2.386339619 Hartree
37	RY*(3)H2 s(18.17%)p3.22(58.51%)d1.28(23.32%)	0.000060337	2.576688181 Hartree
38	RY*(4)H2 s(10.84%)p5.80(62.94%)d2.42(26.21%)	0.000061686	2.634495343 Hartree
39	RY*(5)H2 s(24.97%)p3.00(75.02%)d0.00(0.02%)	0.000000000	4.455161626 Hartree
40	RY*(6)H2 s(1.10%)p89.56(98.81%)d0.08(0.09%)	0.000000000	3.403356892 Hartree
41	RY*(7)H2 s(1.25%)p79.00(98.66%)d0.07(0.09%)	0.000000000	3.402259633 Hartree
42	RY*(8)H2 s(1.05%)p93.93(98.93%)d0.01(0.01%)	0.000000000	3.399293293 Hartree
43	RY*(9)H2 s(0.71%)p0.30(0.21%)d99.99(99.08%)	0.000000000	3.898950449 Hartree
44	RY*(10)H2 s(0.70%)p0.30(0.21%)d99.99(99.09%)	0.000000000	3.896856642 Hartree
45	RY*(11)H2 s(0.69%)p0.28(0.19%)d99.99(99.12%)	0.000000000	3.890257072 Hartree
46	RY*(12)H2 s(0.02%)p99.99(30.54%)d99.99(69.45%)	0.000000000	3.863862329 Hartree
47	RY*(13)H2 s(0.01%)p99.99(30.54%)d99.99(69.45%)	0.000000000	3.862244167 Hartree
48	RY*(1)H3 s(98.28%)p0.01(1.46%)d0.00(0.26%)	0.000292587	0.812347426 Hartree
49	RY*(2)H3 s(42.28%)p1.04(43.93%)d0.33(13.79%)	0.000055893	2.386339619 Hartree
50	RY*(3)H3 s(18.17%)p3.22(58.51%)d1.28(23.32%)	0.000060337	2.576688181 Hartree
51	RY*(4)H3 s(10.84%)p5.80(62.94%)d2.42(26.21%)	0.000061686	2.634495343 Hartree
52	RY*(5)H3 s(24.97%)p3.00(75.02%)d0.00(0.02%)	0.000000000	4.455161626 Hartree
53	RY*(6)H3 s(1.10%)p89.56(98.81%)d0.08(0.09%)	0.000000000	3.403356892 Hartree
54	RY*(7)H3 s(1.25%)p79.00(98.66%)d0.07(0.09%)	0.000000000	3.402259633 Hartree
55	RY*(8)H3 s(1.05%)p93.93(98.93%)d0.01(0.01%)	0.000000000	3.399293293 Hartree
56	RY*(9)H3 s(0.71%)p0.30(0.21%)d99.99(99.08%)	0.000000000	3.898950449 Hartree
57	RY*(10)H3 s(0.70%)p0.30(0.21%)d99.99(99.09%)	0.000000000	3.896856642 Hartree
58	RY*(11)H3 s(0.69%)p0.28(0.19%)d99.99(99.12%)	0.000000000	3.890257072 Hartree
59	RY*(12)H3 s(0.02%)p99.99(30.54%)d99.99(69.45%)	0.000000000	3.863862329 Hartree
60	RY*(13)H3 s(0.01%)p99.99(30.54%)d99.99(69.45%)	0.000000000	3.862244167 Hartree
61	RY*(1)H4 s(98.28%)p0.01(1.46%)d0.00(0.26%)	0.000292587	0.812347426 Hartree
62	RY*(2)H4 s(42.28%)p1.04(43.93%)d0.33(13.79%)	0.000055893	2.386339618 Hartree
63	RY*(3)H4 s(18.17%)p3.22(58.51%)d1.28(23.32%)	0.000060337	2.576688182 Hartree
64	RY*(4)H4 s(10.84%)p5.80(62.94%)d2.42(26.21%)	0.000061686	2.634495343 Hartree
65	RY*(5)H4 s(24.97%)p3.00(75.02%)d0.00(0.02%)	0.000000000	4.455161626 Hartree
66	RY*(6)H4 s(1.10%)p89.56(98.81%)d0.08(0.09%)	0.000000000	3.403356892 Hartree
67	RY*(7)H4 s(1.25%)p79.00(98.66%)d0.07(0.09%)	0.000000000	3.402259633 Hartree
68	RY*(8)H4 s(1.05%)p93.93(98.93%)d0.01(0.01%)	0.000000000	3.399293293 Hartree
69	RY*(9)H4 s(0.71%)p0.30(0.21%)d99.99(99.08%)	0.000000000	3.898950449 Hartree
70	RY*(10)H4 s(0.70%)p0.30(0.21%)d99.99(99.09%)	0.000000000	3.896856642 Hartree
71	RY*(11)H4 s(0.69%)p0.28(0.19%)d99.99(99.12%)	0.000000000	3.890257072 Hartree
72	RY*(12)H4 s(0.02%)p99.99(30.54%)d99.99(69.45%)	0.000000000	3.863862329 Hartree
73	RY*(13)H4 s(0.01%)p99.99(30.54%)d99.99(69.45%)	0.000000000	3.862244167 Hartree
74	RY*(1)H5 s(98.28%)p0.01(1.46%)d0.00(0.26%)	0.000292587	0.812347426 Hartree
75	RY*(2)H5 s(42.28%)p1.04(43.93%)d0.33(13.79%)	0.000055893	2.386339619 Hartree
76	RY*(3)H5 s(18.17%)p3.22(58.51%)d1.28(23.32%)	0.000060337	2.576688182 Hartree
77	RY*(4)H5 s(10.84%)p5.80(62.94%)d2.42(26.21%)	0.000061686	2.634495343 Hartree
78	RY*(5)H5 s(24.97%)p3.00(75.02%)d0.00(0.02%)	0.000000000	4.455161626 Hartree
79	RY*(6)H5 s(1.10%)p89.56(98.81%)d0.08(0.09%)	0.000000000	3.403356892 Hartree
80	RY*(7)H5 s(1.25%)p79.00(98.66%)d0.07(0.09%)	0.000000000	3.402259633 Hartree
81	RY*(8)H5 s(1.05%)p93.93(98.93%)d0.01(0.01%)	0.000000000	3.399293293 Hartree
82	RY*(9)H5 s(0.71%)p0.30(0.21%)d99.99(99.08%)	0.000000000	3.898950449 Hartree
83	RY*(10)H5 s(0.70%)p0.30(0.21%)d99.99(99.09%)	0.000000000	3.896856642 Hartree
84	RY*(11)H5 s(0.69%)p0.28(0.19%)d99.99(99.12%)	0.000000000	3.890257072 Hartree
85	RY*(12)H5 s(0.02%)p99.99(30.54%)d99.99(69.45%)	0.000000000	3.863862329 Hartree
86	RY*(13)H5 s(0.01%)p99.99(30.54%)d99.99(69.45%)	0.000000000	3.862244167 Hartree

Natural Bond Orbitals

Display Range		- / 86
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)B1-H2	1, 2	1.999349453	-0.188775460 Hartree
2	BD(1)B1-H3	3, 4	1.999349453	-0.188775460 Hartree
3	BD(1)B1-H4	5, 6	1.999349453	-0.188775460 Hartree
4	BD(1)B1-H5	7, 8	1.999349453	-0.188775460 Hartree
5	CR(1)B1	9	1.999660195	-6.629574328 Hartree
6	RY*(1)B1	10	0.000000000	0.966414424 Hartree
7	RY*(2)B1	11	0.000000000	3.962447629 Hartree
8	RY*(3)B1	12	0.000000000	1.098372925 Hartree
9	RY*(4)B1	13	0.000000000	1.095358209 Hartree
10	RY*(5)B1	14	0.000000000	1.098372925 Hartree
11	RY*(6)B1	15	0.000000000	1.095358209 Hartree
12	RY*(7)B1	16	0.000000000	1.098372925 Hartree
13	RY*(8)B1	17	0.000000000	1.095358209 Hartree
14	RY*(9)B1	18	0.000000000	2.836780186 Hartree
15	RY*(10)B1	19	0.000000000	1.244163727 Hartree
16	RY*(11)B1	20	0.000000000	2.836780186 Hartree
17	RY*(12)B1	21	0.000000000	1.244163727 Hartree
18	RY*(13)B1	22	0.000000000	2.836780186 Hartree
19	RY*(14)B1	23	0.000000000	1.244163727 Hartree
20	RY*(15)B1	24	0.000000000	2.599821526 Hartree
21	RY*(16)B1	25	0.000000000	1.242839894 Hartree
22	RY*(17)B1	26	0.000000000	2.599821526 Hartree
23	RY*(18)B1	27	0.000000000	1.242839894 Hartree
24	RY*(19)B1	28	0.000000000	2.680602411 Hartree
25	RY*(20)B1	29	0.000000000	2.654976932 Hartree
26	RY*(21)B1	30	0.000000000	2.654976932 Hartree
27	RY*(22)B1	31	0.000000000	2.639601943 Hartree
28	RY*(23)B1	32	0.000000829	3.796239382 Hartree
29	RY*(24)B1	33	0.000000000	2.665227421 Hartree
30	RY*(25)B1	34	0.000000000	2.665227421 Hartree
31	RY*(1)H2	35	0.000292587	0.812347426 Hartree
32	RY*(2)H2	36	0.000055893	2.386339619 Hartree
33	RY*(3)H2	37	0.000060337	2.576688181 Hartree
34	RY*(4)H2	38	0.000061686	2.634495343 Hartree
35	RY*(5)H2	39	0.000000000	4.455161626 Hartree
36	RY*(6)H2	40	0.000000000	3.403356892 Hartree
37	RY*(7)H2	41	0.000000000	3.402259633 Hartree
38	RY*(8)H2	42	0.000000000	3.399293293 Hartree
39	RY*(9)H2	43	0.000000000	3.898950449 Hartree
40	RY*(10)H2	44	0.000000000	3.896856642 Hartree
41	RY*(11)H2	45	0.000000000	3.890257072 Hartree
42	RY*(12)H2	46	0.000000000	3.863862329 Hartree
43	RY*(13)H2	47	0.000000000	3.862244167 Hartree
44	RY*(1)H3	48	0.000292587	0.812347426 Hartree
45	RY*(2)H3	49	0.000055893	2.386339619 Hartree
46	RY*(3)H3	50	0.000060337	2.576688181 Hartree
47	RY*(4)H3	51	0.000061686	2.634495343 Hartree
48	RY*(5)H3	52	0.000000000	4.455161626 Hartree
49	RY*(6)H3	53	0.000000000	3.403356892 Hartree
50	RY*(7)H3	54	0.000000000	3.402259633 Hartree
51	RY*(8)H3	55	0.000000000	3.399293293 Hartree
52	RY*(9)H3	56	0.000000000	3.898950449 Hartree
53	RY*(10)H3	57	0.000000000	3.896856642 Hartree
54	RY*(11)H3	58	0.000000000	3.890257072 Hartree
55	RY*(12)H3	59	0.000000000	3.863862329 Hartree
56	RY*(13)H3	60	0.000000000	3.862244167 Hartree
57	RY*(1)H4	61	0.000292587	0.812347426 Hartree
58	RY*(2)H4	62	0.000055893	2.386339618 Hartree
59	RY*(3)H4	63	0.000060337	2.576688182 Hartree
60	RY*(4)H4	64	0.000061686	2.634495343 Hartree
61	RY*(5)H4	65	0.000000000	4.455161626 Hartree
62	RY*(6)H4	66	0.000000000	3.403356892 Hartree
63	RY*(7)H4	67	0.000000000	3.402259633 Hartree
64	RY*(8)H4	68	0.000000000	3.399293293 Hartree
65	RY*(9)H4	69	0.000000000	3.898950449 Hartree
66	RY*(10)H4	70	0.000000000	3.896856642 Hartree
67	RY*(11)H4	71	0.000000000	3.890257072 Hartree
68	RY*(12)H4	72	0.000000000	3.863862329 Hartree
69	RY*(13)H4	73	0.000000000	3.862244167 Hartree
70	RY*(1)H5	74	0.000292587	0.812347426 Hartree
71	RY*(2)H5	75	0.000055893	2.386339619 Hartree
72	RY*(3)H5	76	0.000060337	2.576688182 Hartree
73	RY*(4)H5	77	0.000061686	2.634495343 Hartree
74	RY*(5)H5	78	0.000000000	4.455161626 Hartree
75	RY*(6)H5	79	0.000000000	3.403356892 Hartree
76	RY*(7)H5	80	0.000000000	3.402259633 Hartree
77	RY*(8)H5	81	0.000000000	3.399293293 Hartree
78	RY*(9)H5	82	0.000000000	3.898950449 Hartree
79	RY*(10)H5	83	0.000000000	3.896856642 Hartree
80	RY*(11)H5	84	0.000000000	3.890257072 Hartree
81	RY*(12)H5	85	0.000000000	3.863862329 Hartree
82	RY*(13)H5	86	0.000000000	3.862244167 Hartree
83	BD*(1)B1-H2		0.000264788	0.640020729 Hartree
84	BD*(1)B1-H3		0.000264788	0.640020729 Hartree
85	BD*(1)B1-H4		0.000264788	0.640020729 Hartree
86	BD*(1)B1-H5		0.000264788	0.640020729 Hartree

Quote