GENERAL INFO

Title: /RMS-CASPT2/optimizations heptazine_optT1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/65
Program: Molcas 23.02 - 466-g944b24d
Author: Pires-Valverde, Danillo
Formula: C6H3N7
Calculation type: Geometry optimization
Method: CASSCF CASPT2

Atomic coordinates [Å] (optimized)

Atom x y z basis set
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 (-0.0001 0.0001 0.0002 )
Velocity quadrupole around (-0.0001 0.0001 0.0002 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1 Atom2 Distance
C1 N10 1.406292
C1 N11 1.327486
C1 N16 1.327336
C2 N10 1.406188
C2 N12 1.327506
C2 N9 1.327459
C3 N11 1.347157
C3 N12 1.346975
C3 H5 1.082043
C4 N10 1.406390
C4 N8 1.327460
C4 N15 1.327359
C6 N9 1.347158
C6 N8 1.347074
C6 H7 1.082029
C13 N16 1.347258
C13 N15 1.346993
C13 H14 1.082029

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 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 3
CI roots used / Weights
1 2 3
0.333 0.333 0.333
Highest root included in the CI 3
Root passed to geometry opt. 3

Energies

Root Total energy (au) ∆E (eV) ∆E (cm-1)
1 -610.352609 0.00 0
2 -610.311567 1.12 9007
3 -610.311520 1.12 9018

Wave functions / Weights of the most important CSFs

Conf 111111111111 Roots
1 2 3

Natural Occupation numbers

Active orbitals

Symmetry 1 Roots
1 2 3
39a 1.931738 1.930089 1.924444
40a 0.169677 0.845580 0.154721
41a 0.169577 0.154144 0.845001
42a 1.935845 1.919108 1.919805
43a 0.073284 0.087506 0.091666
44a 1.844001 1.829652 1.847314
45a 1.931638 1.925530 1.930635
46a 0.976269 0.284485 0.284531
47a 1.844100 1.847510 1.829748
48a 0.048371 0.051545 0.051597

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 -612.4663036916 0.00 0 0.60876
2 -612.4379439263 0.77 6224 0.60400
3 -612.4379074684 0.77 6232 0.60399

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 3
CI roots used / Weights
1 2 3
0.333 0.333 0.333
Highest root included in the CI 3
Root passed to geometry opt. 3

Energies

Root Total energy (au) ∆E (eV) ∆E (cm-1)
1 -610.354578 0.00 0
2 -610.313282 1.12 9063
3 -610.313235 1.12 9074

Wave functions / Weights of the most important CSFs

Conf 111111111111 Roots
1 2 3

Natural Occupation numbers

Active orbitals

Symmetry 1 Roots
1 2 3
39a 1.933479 1.932534 1.927135
40a 0.165892 0.851321 0.150099
41a 0.165789 0.150120 0.851214
42a 1.937288 1.921571 1.921269
43a 0.071519 0.085982 0.090034
44a 1.847751 1.852172 1.834314
45a 1.933467 1.926710 1.932262
46a 0.976625 0.274406 0.274694
47a 1.847646 1.834327 1.851999
48a 0.046977 0.050014 0.050004

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 -612.4667785202 0.00 0 0.61010
2 -612.4381028280 0.78 6294 0.60540
3 -612.4380598721 0.78 6303 0.60540

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