/RMS-CASPT2/optimizations heptazine_optS1S2

Title:	/RMS-CASPT2/optimizations heptazine_optS1S2
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/152
Program:	Molcas v23.02 -
Author:	Pires-Valverde, Danillo
Formula:	C6H3N7
Calculation type:	Geometry optimization
Method:	CASSCF CASPT2

Atomic coordinates [Å] (optimized)

16
/RMS-CASPT2/optimizations heptazine_optS1S2
C	0.378031	1.336714	-0.000742
C	-1.261577	-0.326037	0.282534
C	-1.886667	1.826922	-0.049387
C	0.911687	-0.935228	-0.273147
H	-2.578921	2.615601	-0.321477
C	-0.695995	-2.471808	-0.003328
H	-0.995509	-3.520351	-0.012322
N	0.504090	-2.227794	-0.507674
N	-1.588325	-1.635680	0.520176
N	0.006780	0.011230	0.002114
N	-0.568622	2.266833	0.217676
N	-2.283801	0.611019	-0.051566
C	2.559195	0.580325	0.042162
H	3.564399	0.892834	0.302805
N	2.271917	-0.667724	0.044912
N	1.663324	1.643143	-0.192732

Atom		x	y	z	basis set
Atom		x	y	z	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 ( 0.0013 0.0015 0.0044 )
Velocity quadrupole around ( 0.0013 0.0015 0.0044 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1	Atom2	Distance
C1	N10	1.376497
C1	N11	1.344982
C1	N16	1.335192
C2	N12	1.426408
C2	N9	1.370548
C2	N10	1.342055
C3	N11	1.414951
C3	N12	1.279117
C3	H5	1.084095
C4	N15	1.422303
C4	N8	1.375451
C4	N10	1.338062
C6	N9	1.330196
C6	N8	1.324429
C6	H7	1.090519
C13	N16	1.409731
C13	N15	1.280688
C13	H14	1.084451

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	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	371
Deleted orbitals	0
Number of basis functions	421

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	-610.358575	0.00	0
2	-610.285063	2.00	16134
3	-610.253238	2.87	23118

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3
39a	1.926062	1.861377	1.864442
40a	1.913094	1.811494	1.855797
41a	1.956005	1.926048	1.934847
42a	1.861299	1.028039	1.406924
43a	1.945887	1.930472	1.920923
44a	1.952088	1.921526	1.924097
45a	0.118051	0.201918	0.551820
46a	0.076483	0.965059	0.213770
47a	0.097561	0.133757	0.108762
48a	0.059777	0.080887	0.082841

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	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	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	-612.5041814718	0.00	0	0.60573
2	-612.3963200491	2.94	23673	0.60870
3	-612.3935164901	3.01	24288	0.59877

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	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

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	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	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	-612.5041814718	0.00	0	0.60573
2	-612.3963200491	2.94	23673	0.60870
3	-612.3935164901	3.01	24288	0.59877

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	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

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	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	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	-612.5041814718	0.00	0	0.60573
2	-612.3963200491	2.94	23673	0.60870
3	-612.3935164901	3.01	24288	0.59877

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	0.0
State symmetry	1
Total molecular charge	0.00

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-612.5047227861	0.00	0	0.60580
2	-612.3966319500	2.94	23723	0.60874
3	-612.3938287490	3.02	24338	0.59872

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	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-612.5047227861	0.00	0	0.60580
2	-612.3966319500	2.94	23723	0.60874
3	-612.3938287490	3.02	24338	0.59872

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	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-612.5047227861	0.00	0	0.60580
2	-612.3966319500	2.94	23723	0.60874
3	-612.3938287490	3.02	24338	0.59872

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	0.0
State symmetry	1
Total molecular charge	0.00

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-612.5047803750	0.00	0	0.60581
2	-612.3963277776	2.95	23803	0.60874
3	-612.3939092179	3.02	24333	0.59864

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	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-612.5047803750	0.00	0	0.60581
2	-612.3963277776	2.95	23803	0.60874
3	-612.3939092179	3.02	24333	0.59864

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	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-612.5047803750	0.00	0	0.60581
2	-612.3963277776	2.95	23803	0.60874
3	-612.3939092179	3.02	24333	0.59864

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	0.0
State symmetry	1
Total molecular charge	0.00

RASSCF

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-612.5046372279	0.00	0	0.60578
2	-612.3962274423	2.95	23793	0.60873
3	-612.3938663806	3.01	24311	0.59863

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	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-612.5046372279	0.00	0	0.60578
2	-612.3962274423	2.95	23793	0.60873
3	-612.3938663806	3.01	24311	0.59863

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	0.0
State symmetry	1
Total molecular charge	0.00

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

CASPT2

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-612.5046372279	0.00	0	0.60578
2	-612.3962274423	2.95	23793	0.60873
3	-612.3938663806	3.01	24311	0.59863

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	0.0
State symmetry	1
Total molecular charge	0.00

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