/RMS-CASPT2/optimizations pentazine

Atomic coordinates [Å] (optimized)

18
/RMS-CASPT2/optimizations pentazine_optS1S2
C	-0.606306	-1.234275	-0.127317
C	1.351412	0.048173	-0.173059
C	1.456222	-2.175499	0.079473
C	-0.681520	1.145942	0.202716
H	1.858114	-3.116897	0.449155
C	1.270849	2.280068	-0.074265
H	1.805076	3.228987	-0.102801
N	0.004815	2.369862	0.242053
N	2.031291	1.210677	-0.357419
N	0.044859	0.007598	0.017723
N	0.178955	-2.262147	-0.535340
N	2.105691	-1.104969	0.258666
C	-2.105201	1.113189	0.125530
C	-1.984154	-1.273333	0.000902
C	-2.785116	-0.077681	0.048463
H	-2.598902	2.076248	0.137879
H	-3.857460	-0.124407	-0.071708
H	-2.435672	-2.250309	-0.120826

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

MOLECULAR INFO

Symmetry

Character Table for C1


Charge	0.000
Multiplicity	1

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 ( 0.0757 0.0091 -0.0437 )
Velocity quadrupole around ( 0.0757 0.0091 -0.0437 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1	Atom2	Distance
C1	N10	1.409717
C1	C14	1.384352
C1	N11	1.356333
C2	N12	1.443973
C2	N9	1.359279
C2	N10	1.321031
C3	N11	1.420181
C3	N12	1.264894
C3	H5	1.088307
C4	C13	1.426148
C4	N8	1.403775
C4	N10	1.362965
C6	N9	1.342403
C6	N8	1.308038
C6	H7	1.089339
C13	C15	1.373461
C13	H16	1.082302
C14	C15	1.439926
C14	H18	1.083128
C15	H17	1.080068

JOB |

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	383
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	383
Deleted orbitals	0
Number of basis functions	433

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	-578.354319	0.00	0
2	-578.283394	1.93	15566
3	-578.255023	2.70	21792

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	1.907856	1.834174	1.861909
40a	1.944204	1.934397	1.921616
41a	1.953481	1.939777	1.937970
42a	1.949964	1.926951	1.930889
43a	1.922574	1.881197	1.863022
44a	1.852186	1.305521	1.446126
45a	0.101122	0.676231	0.520107
46a	0.134504	0.185202	0.199539
47a	0.064091	0.077847	0.077307
48a	0.056837	0.070939	0.078181

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	383
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	383
Deleted orbitals	0
Number of basis functions	433

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

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-580.4349247045	0.00	0	0.60730
2	-580.3391908581	2.61	21011	0.60868
3	-580.3395575198	2.60	20931	0.59906

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	383
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

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	383
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	383
Deleted orbitals	0
Number of basis functions	433

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

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-580.4349247045	0.00	0	0.60730
2	-580.3391908581	2.61	21011	0.60868
3	-580.3395575198	2.60	20931	0.59906

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	383
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

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	383
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	383
Deleted orbitals	0
Number of basis functions	433

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

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-580.4349247045	0.00	0	0.60730
2	-580.3391908581	2.61	21011	0.60868
3	-580.3395575198	2.60	20931	0.59906

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	383
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

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	-580.4356489127	0.00	0	0.60726
2	-580.3389261121	2.63	21228	0.60858
3	-580.3399003356	2.61	21014	0.59896

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	383
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

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	-580.4356489127	0.00	0	0.60726
2	-580.3389261121	2.63	21228	0.60858
3	-580.3399003356	2.61	21014	0.59896

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	383
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

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	-580.4356489127	0.00	0	0.60726
2	-580.3389261121	2.63	21228	0.60858
3	-580.3399003356	2.61	21014	0.59896

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	383
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

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	-580.4362353827	0.00	0	0.60724
2	-580.3388319781	2.65	21378	0.60850
3	-580.3399696674	2.62	21128	0.59887

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	383
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

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	-580.4362353827	0.00	0	0.60724
2	-580.3388319781	2.65	21378	0.60850
3	-580.3399696674	2.62	21128	0.59887

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	383
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

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	-580.4362353827	0.00	0	0.60724
2	-580.3388319781	2.65	21378	0.60850
3	-580.3399696674	2.62	21128	0.59887

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	383
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

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	-580.4365820535	0.00	0	0.60724
2	-580.3387693905	2.66	21467	0.60846
3	-580.3399870874	2.63	21200	0.59884

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	383
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

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	-580.4365820535	0.00	0	0.60724
2	-580.3387693905	2.66	21467	0.60846
3	-580.3399870874	2.63	21200	0.59884

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	383
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

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	-580.4365820535	0.00	0	0.60724
2	-580.3387693905	2.66	21467	0.60846
3	-580.3399870874	2.63	21200	0.59884

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	383
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

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	-580.4366311684	0.00	0	0.60725
2	-580.3387639990	2.66	21479	0.60845
3	-580.3399748338	2.63	21214	0.59883

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	383
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

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	-580.4366311684	0.00	0	0.60725
2	-580.3387639990	2.66	21479	0.60845
3	-580.3399748338	2.63	21214	0.59883

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	383
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

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	-580.4366311684	0.00	0	0.60725
2	-580.3387639990	2.66	21479	0.60845
3	-580.3399748338	2.63	21214	0.59883

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	383
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

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	-580.4367564427	0.00	0	0.60721
2	-580.3387188309	2.67	21517	0.60841
3	-580.3399949592	2.63	21237	0.59877

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	383
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

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	-580.4367564427	0.00	0	0.60721
2	-580.3387188309	2.67	21517	0.60841
3	-580.3399949592	2.63	21237	0.59877

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	383
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

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	-580.4367564427	0.00	0	0.60721
2	-580.3387188309	2.67	21517	0.60841
3	-580.3399949592	2.63	21237	0.59877

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	383
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

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	-580.4367265900	0.00	0	0.60726
2	-580.3387149265	2.67	21511	0.60844
3	-580.3400202712	2.63	21225	0.59881

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	383
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

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	-580.4367265900	0.00	0	0.60726
2	-580.3387149265	2.67	21511	0.60844
3	-580.3400202712	2.63	21225	0.59881

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	383
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

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	-580.4367265900	0.00	0	0.60726
2	-580.3387149265	2.67	21511	0.60844
3	-580.3400202712	2.63	21225	0.59881

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	383
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

Report data

This HTML file

Title:	/RMS-CASPT2/optimizations pentazine_optS1S2
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/153
Program:	Molcas v23.02 -
Author:	Pires-Valverde, Danillo
Formula:	C8H5N5
Calculation type:	Geometry optimization
Method:	CASSCF CASPT2

GENERAL INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Symmetry

Integrals

Bond distances

JOB |

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

Single-State CASPT2

MCLR

Wave function specification

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

CASPT2

Wave function specification

Orbital specifications

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

Single-State CASPT2

MCLR

Wave function specification

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

CASPT2

Wave function specification

Orbital specifications

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

Single-State CASPT2

MCLR

Wave function specification

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