GENERAL INFO

Title: /RMS-CASPT2/optimizations pentazine_optS2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/71
Program: Molcas 23.02 - 559-gfa600ed
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 ( 0.0634 0.0032 -0.0001 )
Velocity quadrupole around ( 0.0634 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 C14 1.417205
C1 N10 1.387935
C1 N11 1.343419
C2 N12 1.376032
C2 N9 1.376031
C2 N10 1.370930
C3 N11 1.365805
C3 N12 1.307990
C3 H5 1.085305
C4 C13 1.417208
C4 N10 1.387935
C4 N8 1.343419
C6 N8 1.365806
C6 N9 1.307990
C6 H7 1.085305
C13 C15 1.397943
C13 H16 1.081877
C14 C15 1.397945
C14 H18 1.081877
C15 H17 1.080636

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 -578.411210 0.00 0
2 -578.365528 1.24 10026
3 -578.286083 3.40 27462

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 1.955643 1.940645 1.935821
40a 1.955750 1.935674 1.936511
41a 0.099025 0.140011 0.146721
42a 0.030233 0.047599 0.048770
43a 1.844071 1.018263 1.045516
44a 0.052776 0.069226 0.084358
45a 0.097528 0.974926 0.222790
46a 1.947549 1.931804 1.913259
47a 0.120010 0.158979 0.885677
48a 0.057458 0.069971 0.076137

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 -580.4773049854 0.00 0 0.61171
2 -580.4077277422 1.89 15270 0.61365
3 -580.3693117088 2.94 23702 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

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 -578.411055 0.00 0
2 -578.366404 1.21 9800
3 -578.286593 3.39 27316

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 1.955550 1.940629 1.935408
40a 1.955506 1.935702 1.935682
41a 0.099855 0.140366 0.149890
42a 0.030352 0.047580 0.049273
43a 1.843187 1.017591 1.047110
44a 0.052778 0.069110 0.084731
45a 0.098342 0.975716 0.228981
46a 1.947354 1.931699 1.913036
47a 0.119683 0.157298 0.879256
48a 0.057784 0.070180 0.076705

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 -580.4772828234 0.00 0 0.61157
2 -580.4086039476 1.87 15073 0.61358
3 -580.3691667098 2.94 23729 0.59903

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