/RMS-CASPT2/optimizations heptazine

Atomic coordinates [Å]

16
/RMS-CASPT2/optimizations heptazine_optS1T1
C	0.362275	1.290945	-0.000695
C	-1.358903	-0.371531	-0.000150
C	-1.841239	1.868919	-0.000120
C	0.966601	-1.024651	0.000165
H	-2.582856	2.661344	-0.000025
C	-0.720170	-2.562144	0.000053
H	-1.011033	-3.599881	-0.000359
N	0.597527	-2.259107	0.000462
N	-1.685674	-1.618491	-0.000328
N	0.011000	0.039228	0.000389
N	-0.548563	2.308603	-0.000053
N	-2.289451	0.651994	-0.000499
C	2.545037	0.637356	0.000078
H	3.590883	0.927426	0.000459
N	2.293923	-0.635271	0.000398
N	1.670645	1.685261	0.000327

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

MOLECULAR INFO

Symmetry

Character Table for C1


Charge	0.000
Multiplicity	3

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 ( 0.0014 0.0051 -0.0004 )
Velocity quadrupole around ( 0.0014 0.0051 -0.0004 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1	Atom2	Distance
C1	N16	1.366499
C1	N11	1.365744
C1	N10	1.300073
C2	N10	1.430160
C2	N12	1.383302
C2	N9	1.289065
C3	N11	1.365406
C3	N12	1.296842
C3	H5	1.085326
C4	N10	1.430039
C4	N15	1.383257
C4	N8	1.288447
C6	N8	1.352094
C6	N9	1.350066
C6	H7	1.077728
C13	N16	1.364795
C13	N15	1.297166
C13	H14	1.085327

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	-610.412834	0.00	0
2	-610.358789	1.47	11861
3	-610.260691	4.14	33391

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	1.956320	1.932062	1.920735
40a	0.094438	0.138330	0.614266
41a	0.079757	0.142249	0.142665
42a	1.947399	1.933887	1.912751
43a	0.054443	0.069681	0.083114
44a	1.924638	1.865226	1.855520
45a	1.958128	1.938945	1.928868
46a	0.118083	0.977769	0.504063
47a	1.920271	1.856977	1.735386
48a	0.030838	0.050017	0.055279

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	-612.5397924299	0.00	0	0.61165
2	-612.4554696183	2.29	18507	0.61455
3	-612.3970907924	3.88	31319	0.59991

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

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	1.0
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

627264

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	-610.347522	0.00	0
2	-610.288167	1.62	13027
3	-610.287138	1.64	13252

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	1.933608	1.929942	1.931866
40a	0.118114	0.864677	0.128243
41a	0.119872	0.149024	0.946587
42a	1.930662	1.922270	1.914939
43a	0.069068	0.081793	0.083655
44a	1.883954	1.849757	1.870007
45a	1.941542	1.926831	1.943131
46a	0.984929	0.252908	0.192636
47a	1.876577	1.856857	1.835193
48a	0.046710	0.051032	0.045389

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	1.0
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	-612.4553274095	0.00	0	0.61203
2	-612.4160371890	1.07	8623	0.60502
3	-612.4137585637	1.13	9123	0.60584

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	1.0
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	371
Spin quantum number	1.0
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

627264

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	-610.347528	0.00	0
2	-610.288217	1.61	13017
3	-610.285991	1.67	13506

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	1.933676	1.930114	1.931854
40a	0.118531	0.866127	0.129313
41a	0.118938	0.147296	0.945695
42a	1.930457	1.922067	1.914494
43a	0.068958	0.081561	0.083635
44a	1.883658	1.849203	1.869031
45a	1.941410	1.926921	1.943030
46a	0.984987	0.252633	0.193608
47a	1.877343	1.858268	1.835118
48a	0.046827	0.051089	0.045459

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	-612.4553298522	0.00	0	0.61198
2	-612.4162161238	1.06	8584	0.60495
3	-612.4130662851	1.15	9276	0.60565

Report data

This HTML file

Title:	/RMS-CASPT2/optimizations heptazine_optS1T1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/63
Program:	Molcas 23.02 - 466-g944b24d
Author:	Pires-Valverde, Danillo
Formula:	C6H3N7
Calculation type:	Single point
Method:	CASSCF CASPT2

GENERAL INFO

Atomic coordinates [Å]

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]

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]

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