WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl2
Symmetry	D*H
Basis	6-31G(d)
RB3LYP Energy	-920.349884457 Hartree
Dipole Moment	0.0000 Debye
Server	batch (294166)
CPU time	1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	Cl	0.000000
2	Cl	0.000000

Molecular Orbitals

Display Range		- / 38
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGU	2	-101.60300 Hartree
2	SGG	2	-101.60300 Hartree
3	SGU	2	-9.51830 Hartree
4	SGG	2	-9.51828 Hartree
5	SGU	2	-7.28592 Hartree
6	SGG	2	-7.28592 Hartree
7	PIG	2	-7.27046 Hartree
8	PIG	2	-7.27046 Hartree
9	PIU	2	-7.27043 Hartree
10	PIU	2	-7.27043 Hartree
11	SGG	2	-0.93288 Hartree
12	SGU	2	-0.77756 Hartree
13	SGG	2	-0.47382 Hartree
14	PIU	2	-0.40683 Hartree
15	PIU	2	-0.40683 Hartree
16	PIG	2	-0.31367 Hartree
17	PIG	2	-0.31367 Hartree
18	SGU	0	-0.14235 Hartree
19	SGG	0	0.31751 Hartree
20	SGU	0	0.36763 Hartree
21	PIU	0	0.40543 Hartree
22	PIU	0	0.40543 Hartree
23	SGG	0	0.40882 Hartree
24	PIG	0	0.45491 Hartree
25	PIG	0	0.45491 Hartree
26	SGU	0	0.50891 Hartree
27	PIU	0	0.71446 Hartree
28	PIU	0	0.71446 Hartree
29	SGG	0	0.75408 Hartree
30	DLTG	0	0.81784 Hartree
31	DLTG	0	0.81794 Hartree
32	DLTU	0	0.84241 Hartree
33	DLTU	0	0.84251 Hartree
34	PIG	0	0.93793 Hartree
35	PIG	0	0.93793 Hartree
36	SGU	0	1.25568 Hartree
37	SGG	0	4.11853 Hartree
38	SGU	0	4.21332 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	Cl	0.00000
2	Cl	0.00000

Natural Atomic Orbitals

Display Range		- / 38
Orbital	Description	Occupancy	Energy	Actions
1	Cl1 Cor(1s)	1.999999999	-101.397965816 Hartree
2	Cl1 Cor(2s)	1.999996562	-9.722997285 Hartree
3	Cl1 Val(3s)	1.942784951	-0.813988304 Hartree
4	Cl1 Ryd(4s)	0.002474355	0.489773936 Hartree
5	Cl1 Ryd(5s)	0.000000098	4.124629645 Hartree
6	Cl1 Cor(2p)	1.999998818	-7.270426917 Hartree
7	Cl1 Val(3p)	1.996750928	-0.358608996 Hartree
8	Cl1 Ryd(4p)	0.000831702	0.438957804 Hartree
9	Cl1 Cor(2p)	1.999998818	-7.270426917 Hartree
10	Cl1 Val(3p)	1.996750928	-0.358608996 Hartree
11	Cl1 Ryd(4p)	0.000831702	0.438957804 Hartree
12	Cl1 Cor(2p)	1.999994107	-7.285992701 Hartree
13	Cl1 Val(3p)	1.043484454	-0.334472977 Hartree
14	Cl1 Ryd(4p)	0.003452806	0.448314752 Hartree
15	Cl1 Ryd(3d)	0.000000000	0.830226832 Hartree
16	Cl1 Ryd(3d)	0.002418552	0.815747685 Hartree
17	Cl1 Ryd(3d)	0.002418552	0.815747685 Hartree
18	Cl1 Ryd(3d)	0.000000000	0.830121618 Hartree
19	Cl1 Ryd(3d)	0.007812667	0.894424074 Hartree
20	Cl2 Cor(1s)	1.999999999	-101.397965816 Hartree
21	Cl2 Cor(2s)	1.999996562	-9.722997284 Hartree
22	Cl2 Val(3s)	1.942784951	-0.813988304 Hartree
23	Cl2 Ryd(4s)	0.002474355	0.489773936 Hartree
24	Cl2 Ryd(5s)	0.000000098	4.124629645 Hartree
25	Cl2 Cor(2p)	1.999998818	-7.270426917 Hartree
26	Cl2 Val(3p)	1.996750928	-0.358608996 Hartree
27	Cl2 Ryd(4p)	0.000831702	0.438957804 Hartree
28	Cl2 Cor(2p)	1.999998818	-7.270426917 Hartree
29	Cl2 Val(3p)	1.996750928	-0.358608996 Hartree
30	Cl2 Ryd(4p)	0.000831702	0.438957804 Hartree
31	Cl2 Cor(2p)	1.999994107	-7.285992701 Hartree
32	Cl2 Val(3p)	1.043484454	-0.334472977 Hartree
33	Cl2 Ryd(4p)	0.003452806	0.448314752 Hartree
34	Cl2 Ryd(3d)	0.000000000	0.830226832 Hartree
35	Cl2 Ryd(3d)	0.002418552	0.815747685 Hartree
36	Cl2 Ryd(3d)	0.002418552	0.815747685 Hartree
37	Cl2 Ryd(3d)	0.000000000	0.830121618 Hartree
38	Cl2 Ryd(3d)	0.007812667	0.894424074 Hartree

Natural Hybrid Orbitals

Display Range		- / 38
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)Cl1 s(100.00%)	1.999999999	-101.397965816 Hartree
2	CR(2)Cl1 s(100.00%)	1.999996562	-9.722997285 Hartree
3	CR(3)Cl1 s(0.00%)p1.00(100.00%)	1.999998818	-7.270426917 Hartree
4	CR(4)Cl1 s(0.00%)p1.00(100.00%)	1.999998818	-7.270426917 Hartree
5	CR(5)Cl1 s(0.00%)p1.00(100.00%)	1.999994107	-7.285992701 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999999	-101.397965816 Hartree
7	CR(2)Cl2 s(100.00%)	1.999996562	-9.722997284 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999998818	-7.270426917 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999998818	-7.270426917 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999994107	-7.285992701 Hartree
11	LP(1)Cl1 s(94.37%)p0.06(5.63%)d0.00(0.00%)	1.999877884	-0.791714885 Hartree
12	LP(2)Cl1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.997627079	-0.358973755 Hartree
13	LP(3)Cl1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.997627079	-0.358973755 Hartree
14	LP(1)Cl2 s(94.37%)p0.06(5.63%)d0.00(0.00%)	1.999877884	-0.791714885 Hartree
15	LP(2)Cl2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.997627079	-0.358973755 Hartree
16	LP(3)Cl2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.997627079	-0.358973755 Hartree
17	BD(1)Cl1(Cl2) 1s(5.80%)p16.09(93.43%)d0.13(0.77%)	1.000000099	-0.346739260 Hartree
18	BD(1)Cl2(Cl1) 2s(5.80%)p16.09(93.43%)d0.13(0.77%)	1.000000099	-0.346739260 Hartree
19	RY(1)Cl1 s(0.00%)p1.00(17.48%)d4.72(82.52%)	0.002373148	0.725066383 Hartree
20	RY(2)Cl1 s(0.00%)p1.00(17.48%)d4.72(82.52%)	0.002373148	0.725066383 Hartree
21	RY(3)Cl1 s(1.33%)p0.92(1.23%)d73.03(97.43%)	0.000127005	0.831600388 Hartree
22	RY(4)Cl1 s(49.90%)p0.97(48.48%)d0.03(1.61%)	0.000003735	0.569703942 Hartree
23	RY(5)Cl1 s(0.00%)p1.00(82.55%)d0.21(17.45%)	0.000000955	0.530003865 Hartree
24	RY(6)Cl1 s(51.77%)p0.93(48.08%)d0.00(0.15%)	0.000000596	0.648933030 Hartree
25	RY(7)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.830226832 Hartree
26	RY(8)Cl1 s(96.82%)p0.03(3.14%)d0.00(0.04%)	0.000000012	3.896897911 Hartree
27	RY(9)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.830121618 Hartree
28	RY(10)Cl1 s(0.00%)p1.00(82.55%)d0.21(17.45%)	0.000000955	0.530003865 Hartree
29	RY(1)Cl2 s(0.00%)p1.00(17.48%)d4.72(82.52%)	0.002373148	0.725066383 Hartree
30	RY(2)Cl2 s(0.00%)p1.00(17.48%)d4.72(82.52%)	0.002373148	0.725066383 Hartree
31	RY(3)Cl2 s(1.33%)p0.92(1.23%)d73.03(97.43%)	0.000127005	0.831600388 Hartree
32	RY(4)Cl2 s(49.90%)p0.97(48.48%)d0.03(1.61%)	0.000003735	0.569703942 Hartree
33	RY(5)Cl2 s(0.00%)p1.00(82.55%)d0.21(17.45%)	0.000000955	0.530003865 Hartree
34	RY(6)Cl2 s(51.77%)p0.93(48.08%)d0.00(0.15%)	0.000000596	0.648933045 Hartree
35	RY(7)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.830226832 Hartree
36	RY(8)Cl2 s(96.82%)p0.03(3.14%)d0.00(0.04%)	0.000000012	3.896897895 Hartree
37	RY(9)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.830121618 Hartree
38	RY(10)Cl2 s(0.00%)p1.00(82.55%)d0.21(17.45%)	0.000000955	0.530003865 Hartree

Natural Bond Orbitals

Display Range		- / 38
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)Cl1	35	1.999999999	-101.397965816 Hartree
2	CR(2)Cl1	36	1.999996562	-9.722997285 Hartree
3	CR(3)Cl1	37	1.999998818	-7.270426917 Hartree
4	CR(4)Cl1	38	1.999998818	-7.270426917 Hartree
5	CR(5)Cl1	39	1.999994107	-7.285992701 Hartree
6	CR(1)Cl2	40	1.999999999	-101.397965816 Hartree
7	CR(2)Cl2	41	1.999996562	-9.722997284 Hartree
8	CR(3)Cl2	42	1.999998818	-7.270426917 Hartree
9	CR(4)Cl2	43	1.999998818	-7.270426917 Hartree
10	CR(5)Cl2	44	1.999994107	-7.285992701 Hartree
11	LP(1)Cl1	45	1.999877884	-0.791714885 Hartree
12	LP(2)Cl1	46	1.997627079	-0.358973755 Hartree
13	LP(3)Cl1	47	1.997627079	-0.358973755 Hartree
14	LP(1)Cl2	48	1.999877884	-0.791714885 Hartree
15	LP(2)Cl2	49	1.997627079	-0.358973755 Hartree
16	LP(3)Cl2	50	1.997627079	-0.358973755 Hartree
17	BD(1)Cl1-Cl2	51, 52	2.000000000	-0.601045459 Hartree
18	BD*(1)Cl1-Cl2		0.000000199	-0.092433061 Hartree
19	RY(1)Cl1	53	0.002373148	0.725066383 Hartree
20	RY(2)Cl1	54	0.002373148	0.725066383 Hartree
21	RY(3)Cl1	55	0.000127005	0.831600388 Hartree
22	RY(4)Cl1	56	0.000003735	0.569703942 Hartree
23	RY(5)Cl1	57	0.000000955	0.530003865 Hartree
24	RY(6)Cl1	58	0.000000596	0.648933030 Hartree
25	RY(7)Cl1	59	0.000000000	0.830226832 Hartree
26	RY(8)Cl1	60	0.000000012	3.896897911 Hartree
27	RY(9)Cl1	61	0.000000000	0.830121618 Hartree
28	RY(10)Cl1	62	0.000000955	0.530003865 Hartree
29	RY(1)Cl2	63	0.002373148	0.725066383 Hartree
30	RY(2)Cl2	64	0.002373148	0.725066383 Hartree
31	RY(3)Cl2	65	0.000127005	0.831600388 Hartree
32	RY(4)Cl2	66	0.000003735	0.569703942 Hartree
33	RY(5)Cl2	67	0.000000955	0.530003865 Hartree
34	RY(6)Cl2	68	0.000000596	0.648933045 Hartree
35	RY(7)Cl2	69	0.000000000	0.830226832 Hartree
36	RY(8)Cl2	70	0.000000012	3.896897895 Hartree
37	RY(9)Cl2	71	0.000000000	0.830121618 Hartree
38	RY(10)Cl2	72	0.000000955	0.530003865 Hartree

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