/RMS-CASPT2/optimizations heptazine

Atomic coordinates [Å] (optimized)

16
/RMS-CASPT2/optimizations heptazine_optS0S1
C	0.351662	1.220472	-0.122368
C	-1.276594	-0.323158	0.069896
C	-1.833784	1.906681	0.154647
C	0.961162	-0.969994	0.121414
H	-2.593918	2.672758	0.061369
C	-0.712221	-2.524033	-0.006354
H	-1.013457	-3.557824	-0.141846
N	0.588352	-2.244749	-0.088123
N	-1.643611	-1.557524	-0.167253
N	0.006233	-0.007148	0.711546
N	-0.581943	2.209311	-0.255349
N	-2.212263	0.620384	-0.121568
C	2.555835	0.698169	0.166506
H	3.584904	0.956591	-0.048944
N	2.224204	-0.644879	-0.021187
N	1.595443	1.544942	-0.312278

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 ( 0.0022 -0.0102 0.0098 )
Velocity quadrupole around ( 0.0022 -0.0102 0.0098 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1	Atom2	Distance
C1	N10	1.523740
C1	N11	1.366420
C1	N16	1.299361
C2	N10	1.468749
C2	N12	1.342537
C2	N9	1.309427
C3	N12	1.368978
C3	N11	1.351586
C3	H5	1.083226
C4	N10	1.478925
C4	N8	1.344579
C4	N15	1.311987
C6	N9	1.351856
C6	N8	1.332733
C6	H7	1.085276
C13	N15	1.396060
C13	N16	1.366971
C13	H14	1.082675

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	371
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	371
Deleted orbitals	0
Number of basis functions	421

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	-610.293413	0.00	0
2	-610.255813	1.02	8252
3	-610.171011	3.33	26864

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	1.919359	1.925203	1.896712
40a	0.157569	0.147885	0.143015
41a	0.179980	0.180298	0.283981
42a	1.937368	1.940828	1.938947
43a	0.080992	0.077851	0.094585
44a	1.820381	1.826292	1.757365
45a	1.921971	1.929405	1.921300
46a	0.964803	0.444750	1.133979
47a	1.838950	1.848051	1.709305
48a	0.061002	0.056202	0.058562

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	371
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	371
Deleted orbitals	0
Number of basis functions	421

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	-612.4017323753	0.00	0	0.60774
2	-612.4129318118	-0.30	-2458	0.59764
3	-612.3119099907	2.44	19714	0.59502

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	371
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	371
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	371
Deleted orbitals	0
Number of basis functions	421

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	-612.4017323753	0.00	0	0.60774
2	-612.4129318118	-0.30	-2458	0.59764
3	-612.3119099907	2.44	19714	0.59502

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	371
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	371
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	371
Deleted orbitals	0
Number of basis functions	421

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	-612.4017323753	0.00	0	0.60774
2	-612.4129318118	-0.30	-2458	0.59764
3	-612.3119099907	2.44	19714	0.59502

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	371
Spin quantum number	0.0
State symmetry	1
Total molecular charge	0.00

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	371
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	371
Deleted orbitals	0
Number of basis functions	421

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	-610.293984	0.00	0
2	-610.256215	1.03	8289
3	-610.171383	3.34	26907

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	1.919396	1.925347	1.897179
40a	0.156467	0.147009	0.141423
41a	0.179129	0.178996	0.278791
42a	1.937504	1.940942	1.939416
43a	0.080765	0.077758	0.093852
44a	1.821453	1.827145	1.757979
45a	1.922390	1.929486	1.921959
46a	0.905315	0.436861	1.134582
47a	1.839997	1.849228	1.714805
48a	0.060832	0.056134	0.058138

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	-612.4027577848	0.00	0	0.60764
2	-612.4135559442	-0.29	-2370	0.59773
3	-612.3122466215	2.46	19865	0.59508

Report data

This HTML file

Title:	/RMS-CASPT2/optimizations heptazine_optS0S1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/64
Program:	Molcas 23.06 - 258-gc74317e68
Author:	Pires-Valverde, Danillo
Formula:	C6H3N7
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

LAST_ENERGY

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

Single-State CASPT2