GENERAL INFO

Title: /RMS-CASPT2/optimizations pentazine_optS0
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/73
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 ( 0.0602 0.0031 -0.0001 )
Velocity quadrupole around ( 0.0602 0.0031 -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 1.396513
C1 N10 1.392306
C1 N11 1.353624
C2 N10 1.408690
C2 N12 1.333751
C2 N9 1.333729
C3 N12 1.337548
C3 N11 1.321842
C3 H5 1.085517
C4 C13 1.396493
C4 N10 1.392345
C4 N8 1.353625
C6 N9 1.337566
C6 N8 1.321830
C6 H7 1.085516
C13 C15 1.387007
C13 H16 1.080580
C14 C15 1.386993
C14 H18 1.080581
C15 H17 1.083191

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 -578.423011 0.00 0
2 -578.372517 1.37 11082
3 -578.274005 4.05 32702

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 1.958878 1.935327 1.936707
40a 1.958039 1.937675 1.935055
41a 0.094202 0.143610 0.170019
42a 0.028478 0.045794 0.047915
43a 1.859417 1.021384 1.061878
44a 0.049879 0.066216 0.080271
45a 0.092651 0.973964 0.274245
46a 1.950140 1.942843 1.912717
47a 0.105851 0.147782 0.841804
48a 0.054225 0.067158 0.079570

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 -580.4860847619 0.00 0 0.61385
2 -580.4132066826 1.98 15995 0.61510
3 -580.3620509536 3.38 27222 0.59813

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 -578.423022 0.00 0
2 -578.372523 1.37 11083
3 -578.274004 4.05 32705

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 1.958880 1.935333 1.936709
40a 1.958045 1.937682 1.935066
41a 0.094195 0.143601 0.169997
42a 0.028474 0.045790 0.047909
43a 1.859424 1.021385 1.061885
44a 0.049874 0.066212 0.080262
45a 0.092643 0.973964 0.274221
46a 1.950146 1.942847 1.912732
47a 0.105852 0.147776 0.841827
48a 0.054218 0.067149 0.079559

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 -580.4860840967 0.00 0 0.61385
2 -580.4131992033 1.98 15996 0.61511
3 -580.3620403487 3.38 27224 0.59814

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