Title: anion_quintet_point2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314856
Program: Molcas 23.02 - 251-g879886393
Author: Vlaisavljevich, Bess
Formula: C12H30B3U
Calculation type: Single point
Method: CASSCF CASPT2

Atomic coordinates [Å]

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

MOLECULAR INFO

Symmetry

Character Table for C1


Charge -1.000
Multiplicity 5

Integrals

Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Relativistic Douglas-Kroll-Hess integrals:
- Parametrization : EXP
- DKH order of Hamiltonian: 2
- DKH order of Properties : 0
- multipole moment operators
- electric potential operators
- contact operators
Orbital angular momentum around (-0.7573 -0.0029 0.0021 )
Velocity quadrupole around (-0.7573 -0.0029 0.0021 )
Atomic mean-field integrals
Cholesky decomposed two-electron repulsion integrals
- CD Threshold: 0.10E-03

Bond distances

Atom1 Atom2 Distance
U1 B16 2.539975
U1 B14 2.539592
U1 B15 2.539053
C2 C8 1.496123
C2 C7 1.409395
C2 C3 1.403099
C3 C9 1.495004
C3 C4 1.407933
C4 C10 1.494644
C4 C5 1.411442
C5 C11 1.495776
C5 C6 1.401032
C6 C12 1.494725
C6 C7 1.410453
C7 C13 1.494522
C8 H17 1.087813
C8 H18 1.085098
C8 H19 1.078961
C9 H32 1.092999
C9 H33 1.086076
C9 H34 1.081725
C10 H29 1.086461
C10 H30 1.080908
C10 H31 1.075491
C11 H26 1.095866
C11 H27 1.086338
C11 H28 1.083130
C12 H23 1.086245
C12 H24 1.081638
C12 H25 1.076249
C13 H20 1.095635
C13 H21 1.086474
C13 H22 1.082636
B14 H39 1.244266
B14 H41 1.239181
B14 H40 1.236698
B14 H42 1.193889
B15 H38 1.243018
B15 H35 1.240022
B15 H36 1.235529
B15 H37 1.195490
B16 H43 1.243598
B16 H46 1.238896
B16 H45 1.236236
B16 H44 1.194305

JOB |

RASSCF

Wave function specification

Number of closed shell electrons 200
Number of electrons in active shells 10
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 100
Number of active orbitals 13
Number of secondary orbitals 391
Spin quantum number 2.0
State symmetry 1
Total molecular charge -1.00

Orbital specifications

Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 100
Active orbitals 13
RAS1 orbitals 0
RAS2 orbitals 13
RAS3 orbitals 0
Secondary orbitals 391
Deleted orbitals 0
Number of basis functions 504

CI expansion specifications

Number of determinants 490776
Number of root(s) required 1
CI roots used / Weights
1
1.00
Highest root included in the CI 1
Root passed to geometry opt. 1

Energies

Root Total energy (au) ∆E (eV) ∆E (cm-1)
1 -28496.093982 0.00 0

Wave functions / Weights of the most important CSFs

Conf 1111111111111 1

Natural Occupation numbers

Active orbitals

Symmetry 1 1
101a 1.962241
102a 1.945589
103a 1.930572
104a 0.999721
105a 0.999538
106a 0.992961
107a 0.998698
108a 0.016547
109a 0.010347
110a 0.012960

Electrostatic moments

Charge

-1.000

Dipole moment [Debye]

1

Quadrupole moment [Debye**Ang]

1

Population analysis

LoProp Charges

Mulliken atomic charges

CASPT2

Wave function specification

Number of closed shell electrons 92
Number of electrons in active shells 10
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 46
Number of active orbitals 13
Number of secondary orbitals 391
Spin quantum number 2.0
State symmetry 1
Total molecular charge -1.00

Orbital specifications

Symmetry species 1
a
Frozen orbitals 54
Inactive orbitals 46
Active orbitals 13
Secondary orbitals 391
Deleted orbitals 0
Number of basis functions 504

Single-State CASPT2

Root Total energy (au) ∆E (eV) ∆E (cm-1) Ref. Weight
1 -28498.6178393988 0.00 0 0.53814

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