GENERAL INFO

Title: /RMS-CASPT2/optimizations pentazine_optS1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/72
Program: Molcas 23.02 - 466-g944b24d
Author: Pires-Valverde, Danillo
Formula: C8H5N5
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 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 ( 0.0633 0.0032 -0.0001 )
Velocity quadrupole around ( 0.0633 0.0032 -0.0001 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1 Atom2 Distance
C1 N10 1.409274
C1 C14 1.405114
C1 N11 1.322565
C2 N10 1.418064
C2 N9 1.329602
C2 N12 1.329601
C3 N11 1.355577
C3 N12 1.341497
C3 H5 1.082181
C4 N10 1.409269
C4 C13 1.405117
C4 N8 1.322566
C6 N8 1.355579
C6 N9 1.341497
C6 H7 1.082181
C13 C15 1.397898
C13 H16 1.081541
C14 C15 1.397903
C14 H18 1.081541
C15 H17 1.081769

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 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 -578.417027 0.00 0
2 -578.377680 1.07 8635
3 -578.277209 3.80 30686

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 1.957159 1.934441 1.933396
40a 1.956234 1.937784 1.930284
41a 0.100751 0.147880 0.174074
42a 0.029819 0.046303 0.050250
43a 1.849136 1.017751 1.063692
44a 0.051406 0.066747 0.084635
45a 0.103219 0.977431 0.294547
46a 1.948225 1.942106 1.910818
47a 0.107853 0.144983 0.821643
48a 0.055864 0.067475 0.082898

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 -580.4816372710 0.00 0 0.61229
2 -580.4174275261 1.75 14092 0.61453
3 -580.3614557576 3.27 26377 0.59834

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

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 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

CI expansion specifications
Number of determinants 427350
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 -578.417039 0.00 0
2 -578.377693 1.07 8635
3 -578.277219 3.80 30686

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 1.957164 1.934450 1.933403
40a 1.956234 1.937785 1.930283
41a 0.100741 0.147861 0.174080
42a 0.029817 0.046300 0.050248
43a 1.849137 1.017746 1.063696
44a 0.051401 0.066738 0.084629
45a 0.103222 0.977436 0.294575
46a 1.948225 1.942108 1.910820
47a 0.107854 0.144986 0.821622
48a 0.055864 0.067474 0.082895

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 -580.4816353091 0.00 0 0.61229
2 -580.4174281756 1.75 14092 0.61454
3 -580.3614523323 3.27 26377 0.59834

Report data Creative Commons License
This HTML file Creative Commons License