/RMS-CASPT2/optimizations heptazine

Atomic coordinates [Å] (optimized)

16
/RMS-CASPT2/optimizations heptazine_optS0
C	-2.603349	3.626463	-0.056375
N	-3.792213	3.023382	-0.090679
C	-3.786057	1.686569	-0.084323
N	-4.923127	0.985092	-0.116357
C	-4.806217	-0.343090	-0.106720
N	-3.689720	-1.070938	-0.068904
C	-2.536194	-0.396758	-0.036402
N	-1.359986	-1.030846	0.003411
C	-0.268995	-0.264650	0.033704
N	-0.196885	1.065908	0.029848
C	-1.357948	1.727858	-0.009278
N	-1.395819	3.064435	-0.016820
N	-2.559860	1.006009	-0.043592
H	-5.744107	-0.906389	-0.132997
H	-2.622001	4.720765	-0.061946
H	0.687432	-0.795743	0.066464

Atom		x	y	z	basis set
Atom		x	y	z	TYPE	(primitive) / [contracted]

MOLECULAR INFO

Symmetry

Character Table for C1


Charge	0.000
Multiplicity	11

Integrals


Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Orbital angular momentum around (-4.8372 1.9012 -0.0816 )
Velocity quadrupole around (-4.8372 1.9012 -0.0816 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1	Atom2	Distance
C1	N2	1.333521
C1	N12	1.332505
C1	H15	1.094475
N2	C3	1.336843
C3	N13	1.402990
C3	N4	1.336422
N4	C5	1.333352
C5	N6	1.333326
C5	H14	1.094365
N6	C7	1.336486
C7	N13	1.402985
C7	N8	1.336832
N8	C9	1.333506
C9	N10	1.332516
C9	H16	1.094479
N10	C11	1.337077
C11	N13	1.402439
C11	N12	1.337135

JOB |

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6254609514
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Inactive orbitals	38
Active orbitals	12
RAS1 orbitals	0
RAS2 orbitals	12
RAS3 orbitals	0
Secondary orbitals	147
Deleted orbitals	0
Number of basis functions	197

CI expansion specifications

Number of determinants

427350

Number of root(s) required

CI roots used / Weights

1	2	3
0.333	0.333	0.333

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-609.745202	0.00	0
2	-609.687546	1.57	12654
3	-609.576289	4.60	37071

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3
39a	1.956761	1.931396	1.928226
40a	1.955849	1.936904	1.926050
41a	1.948680	1.930167	1.903998
42a	1.922947	1.847866	1.836991
43a	1.922459	1.848846	1.772503
44a	1.859395	1.027297	1.069932
45a	0.099681	0.153385	0.209983
46a	0.100567	0.157203	0.814377
47a	0.090153	0.968593	0.303512
48a	0.055841	0.073676	0.091904

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Population analysis

Mulliken atomic charges

CASPT2

Wave function specification


Number of closed shell electrons	50
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	25
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	13
Inactive orbitals	25
Active orbitals	12
Secondary orbitals	147
Deleted orbitals	0
Number of basis functions	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Population analysis

Mulliken atomic charges

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6254645803
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-611.4604973427	0.00	0	0.64860
2	-611.3730180546	2.38	19199	0.65196
3	-611.3054358155	4.22	34032	0.63605
4	-611.4604973427	0.00	0	0.64860
5	-611.3730180546	2.38	19199	0.65196
6	-611.3054358155	4.22	34032	0.63605

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6251847152
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-611.4602644874	0.00	0	0.64858
2	-611.3728822375	2.38	19178	0.65196
3	-611.3053916797	4.21	33991	0.63596
4	-611.4602644874	0.00	0	0.64858
5	-611.3728822375	2.38	19178	0.65196
6	-611.3053916797	4.21	33991	0.63596

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6254677648
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-611.4604801668	0.00	0	0.64860
2	-611.3730256820	2.38	19194	0.65197
3	-611.3054983234	4.22	34014	0.63597
4	-611.4604801668	0.00	0	0.64860
5	-611.3730256820	2.38	19194	0.65197
6	-611.3054983234	4.22	34014	0.63597

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6254368987
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-611.4604728828	0.00	0	0.64859
2	-611.3729969478	2.38	19199	0.65196
3	-611.3056173715	4.21	33987	0.63612
4	-611.4604728828	0.00	0	0.64859
5	-611.3729969478	2.38	19199	0.65196
6	-611.3056173715	4.21	33987	0.63612

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6252897420
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-611.4603502096	0.00	0	0.64858
2	-611.3729515529	2.38	19182	0.65196
3	-611.3054490981	4.22	33997	0.63600
4	-611.4603502096	0.00	0	0.64858
5	-611.3729515529	2.38	19182	0.65196
6	-611.3054490981	4.22	33997	0.63600

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6254494359
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-611.4604629154	0.00	0	0.64859
2	-611.3730243613	2.38	19190	0.65196
3	-611.3056221798	4.21	33984	0.63600
4	-611.4604629154	0.00	0	0.64859
5	-611.3730243613	2.38	19190	0.65196
6	-611.3056221798	4.21	33984	0.63600

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6254521733
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-611.4604737177	0.00	0	0.64859
2	-611.3730234859	2.38	19193	0.65196
3	-611.3055839572	4.21	33994	0.63603
4	-611.4604737177	0.00	0	0.64859
5	-611.3730234859	2.38	19193	0.65196
6	-611.3055839572	4.21	33994	0.63603

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6254425848
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-611.4604490706	0.00	0	0.64859
2	-611.3730183037	2.38	19189	0.65197
3	-611.3056737714	4.21	33969	0.63596
4	-611.4604490706	0.00	0	0.64859
5	-611.3730183037	2.38	19189	0.65197
6	-611.3056737714	4.21	33969	0.63596

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6254607258
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-611.4604835179	0.00	0	0.64859
2	-611.3730248669	2.38	19195	0.65196
3	-611.3054431666	4.22	34027	0.63599
4	-611.4604835179	0.00	0	0.64859
5	-611.3730248669	2.38	19195	0.65196
6	-611.3054431666	4.22	34027	0.63599

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6254255308
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-611.4604357159	0.00	0	0.64859
2	-611.3730072864	2.38	19188	0.65197
3	-611.3056321479	4.21	33975	0.63592
4	-611.4604357159	0.00	0	0.64859
5	-611.3730072864	2.38	19188	0.65197
6	-611.3056321479	4.21	33975	0.63592

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6254618644
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-611.4604616105	0.00	0	0.64859
2	-611.3730203656	2.38	19191	0.65197
3	-611.3056517944	4.21	33977	0.63593
4	-611.4604616105	0.00	0	0.64859
5	-611.3730203656	2.38	19191	0.65197
6	-611.3056517944	4.21	33977	0.63593

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6254649449
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-611.4604628887	0.00	0	0.64860
2	-611.3730179033	2.38	19192	0.65197
3	-611.3056345785	4.21	33981	0.63591
4	-611.4604628887	0.00	0	0.64860
5	-611.3730179033	2.38	19192	0.65197
6	-611.3056345785	4.21	33981	0.63591

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6254677263
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-611.4604642812	0.00	0	0.64860
2	-611.3730139654	2.38	19193	0.65198
3	-611.3055746403	4.21	33994	0.63586
4	-611.4604642812	0.00	0	0.64860
5	-611.3730139654	2.38	19193	0.65198
6	-611.3055746403	4.21	33994	0.63586

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	153
Deleted orbitals	0
Total number of orbitals	197

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final SCF energy


Total SCF energy	-609.6254695427
Total spin, S	0.000
Total spin, S(S+1)	0.000

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-611.4604654614	0.00	0	0.64860
2	-611.3730136881	2.38	19193	0.65198
3	-611.3055597065	4.22	33998	0.63585
4	-611.4604654614	0.00	0	0.64860
5	-611.3730136881	2.38	19193	0.65198
6	-611.3055597065	4.22	33998	0.63585

MCLR

Wave function specification


Number of closed shell electrons	76
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	38
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

LAST_ENERGY

Wave function specification


Number of closed shell electrons	50
Number of electrons in active shells	12
Max number of holes in RAS1 space	0
Max nr of electrons in RAS3 space	0
Number of inactive orbitals	25
Number of active orbitals	12
Number of secondary orbitals	147
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	13
Inactive orbitals	25
Active orbitals	12
Secondary orbitals	147
Deleted orbitals	0
Number of basis functions	197

CI expansion specifications

Number of determinants

427350

Number of root(s) required

CI roots used / Weights

1	2	3
0.333	0.333	0.333

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-609.745223	0.00	0
2	-609.687573	1.57	12652
3	-609.575926	4.61	37156

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3
39a	1.955857	1.936906	1.927500
40a	1.956761	1.931364	1.926639
41a	1.948685	1.930203	1.903860
42a	1.922999	1.848032	1.835595
43a	1.922396	1.848628	1.771091
44a	1.859411	1.027308	1.067886
45a	0.099773	0.153547	0.212299
46a	0.100438	0.157090	0.815716
47a	0.090174	0.968579	0.304646
48a	0.055870	0.073705	0.091955

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Population analysis

Mulliken atomic charges

Report data

This HTML file

Title:	/RMS-CASPT2/optimizations heptazine_optS0
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/62
Program:	Molcas 22.06 - 398-g5f7cd2da4
Author:	Pires-Valverde, Danillo
Formula:	C6H3N7
Calculation type:	Geometry optimization
Method:	HF HF CASPT2

GENERAL INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Symmetry

Integrals

Bond distances

JOB |

SCF

Orbital specifications

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

Final SCF energy

RASSCF

Wave function specification

Orbital specifications

CI expansion specifications

Energies

Wave functions / Weights of the most important CSFs

Natural Occupation numbers

Active orbitals

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

CASPT2

Wave function specification

Orbital specifications

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

MCLR

Wave function specification

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

SCF

Orbital specifications

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

Final SCF energy

RASSCF

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

CASPT2

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Single-State CASPT2

MCLR

Wave function specification

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

SCF

Orbital specifications

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

Final SCF energy