/RMS-CASPT2/optimizations cyclazine

Atomic coordinates [Å]

22
/RMS-CASPT2/optimizations cyclazine_optS1T1
C	-2.612178	3.820865	-0.056045
C	-3.784706	3.092796	-0.091966
C	-3.799859	1.683866	-0.086449
C	-4.973558	0.951993	-0.120126
C	-4.969174	-0.450312	-0.110895
C	-3.751309	-1.102324	-0.068022
C	-2.534309	-0.407087	-0.034544
C	-1.311631	-1.061866	0.004850
C	-0.093592	-0.360846	0.037302
C	-0.141734	1.021214	0.030501
C	-1.355016	1.738759	-0.008238
C	-1.395880	3.116119	-0.014226
N	-2.564724	1.003827	-0.043012
H	-5.894872	-1.009734	-0.136752
H	0.850267	-0.887528	0.067610
H	0.764856	1.614330	0.055203
H	-1.333793	-2.144796	0.009589
H	-5.900303	1.511368	-0.153131
H	-3.693164	-2.184385	-0.059679
H	-0.447345	3.638651	0.013735
H	-4.751055	3.581606	-0.125467
H	-2.625305	4.902438	-0.060560

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

MOLECULAR INFO

Symmetry

Character Table for C1


Charge	0.000
Multiplicity	3

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 (-4.8371 1.8948 -0.0811 )
Velocity quadrupole around (-4.8371 1.8948 -0.0811 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03

Bond distances

Atom1	Atom2	Distance
C1	C12	1.406341
C1	C2	1.380651
C1	H22	1.081662
C2	C3	1.409023
C2	H21	1.083460
C3	N13	1.410638
C3	C4	1.383598
C4	C5	1.402342
C4	H18	1.082980
C5	C6	1.382083
C5	H14	1.081914
C6	C7	1.401985
C6	H19	1.083654
C7	N13	1.411268
C7	C8	1.387526
C8	C9	1.405738
C8	H17	1.083168
C9	C10	1.382915
C9	H15	1.081287
C10	C11	1.410116
C10	H16	1.083652
C11	N13	1.415883
C11	C12	1.377979
C12	H20	1.083301

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	407
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	407
Deleted orbitals	0
Number of basis functions	457

CI expansion specifications

Number of determinants

427350

Number of root(s) required

CI roots used / Weights

1	2	3	4
0.250	0.250	0.250	0.250

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-514.362737	0.00	0
2	-514.345537	0.47	3775
3	-514.241746	3.29	26554
4	-514.238375	3.38	27294

Wave functions / Weights of the most important CSFs

Conf	111111111111	Roots
Conf	111111111111	1	2	3	4

Natural Occupation numbers

Active orbitals

Symmetry 1	Roots
Symmetry 1	1	2	3	4
39a	1.947658	1.947586	1.934911	1.941721
40a	1.948520	1.946716	1.925383	1.932336
41a	1.946970	1.947869	1.917474	1.925325
42a	1.900871	1.893299	1.773782	1.835489
43a	1.896682	1.886452	1.835208	1.850065
44a	1.797291	1.727496	1.054859	0.643035
45a	0.170821	0.238604	0.680028	1.330065
46a	0.123917	0.135221	0.497853	0.225198
47a	0.119300	0.126438	0.181389	0.148192
48a	0.055920	0.056811	0.072902	0.061687

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3	4

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3	4

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	407
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	407
Deleted orbitals	0
Number of basis functions	457

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	Roots
	1	2	3	4

Quadrupole moment [Debye**Ang]

	Roots
	1	2	3	4

Population analysis

Mulliken atomic charges

Single-State CASPT2

Root	Total energy (au)	∆E (eV)	∆E (cm-1)	Ref. Weight
1	-516.3158485483	0.00	0	0.61086
2	-516.2614868545	1.48	11931	0.61767
3	-516.1993182468	3.17	25575	0.60297
4	-516.1829213472	3.62	29174	0.60846

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	407
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

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	407
Spin quantum number	1.0
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	407
Deleted orbitals	0
Number of basis functions	457

CI expansion specifications

Number of determinants

627264

Number of root(s) required

CI roots used / Weights

1	2	3
0.333	0.333	0.333

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-514.333438	0.00	0
2	-514.286870	1.27	10220
3	-514.283504	1.36	10959

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	1.943164	1.938193	1.928250
40a	1.942949	1.929943	1.932179
41a	1.947162	1.935157	1.937955
42a	1.870248	1.871271	1.816676
43a	1.862489	1.815489	1.855760
44a	1.003269	1.009701	1.007373
45a	0.967505	0.317003	0.345705
46a	0.157061	0.839748	0.178196
47a	0.149267	0.153783	0.803300
48a	0.058347	0.073037	0.076396

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	407
Spin quantum number	1.0
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	407
Deleted orbitals	0
Number of basis functions	457

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	-516.2668621489	0.00	0	0.61272
2	-516.2284217559	1.05	8437	0.60960
3	-516.2250431011	1.14	9178	0.60951

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	407
Spin quantum number	1.0
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	407
Spin quantum number	1.0
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	407
Deleted orbitals	0
Number of basis functions	457

CI expansion specifications

Number of determinants

627264

Number of root(s) required

CI roots used / Weights

1	2	3
0.333	0.333	0.333

Highest root included in the CI

Root passed to geometry opt.

Energies

Root	Total energy (au)	∆E (eV)	∆E (cm-1)
1	-514.334016	0.00	0
2	-514.284853	1.34	10790
3	-514.284433	1.35	10882

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	1.943319	1.929343	1.936618
40a	1.943835	1.938874	1.929376
41a	1.947540	1.932850	1.934254
42a	1.865168	1.811963	1.862145
43a	1.866317	1.862960	1.811147
44a	1.003237	1.009148	1.008165
45a	0.966960	0.343122	0.346306
46a	0.153631	0.166968	0.808962
47a	0.154769	0.812609	0.170269
48a	0.058685	0.076210	0.075406

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	-516.2674401597	0.00	0	0.61291
2	-516.2260208835	1.13	9090	0.60980
3	-516.2255910288	1.14	9185	0.60979

Report data

This HTML file

Title:	/RMS-CASPT2/optimizations cyclazine_optS1T1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/74
Program:	Molcas 23.02 - 466-g944b24d
Author:	Pires-Valverde, Danillo
Formula:	C12H9N
Calculation type:	Single point
Method:	CASSCF CASPT2

GENERAL INFO

Atomic coordinates [Å]

MOLECULAR INFO

Symmetry

Integrals

Bond distances

JOB |

RASSCF

Wave function specification

Orbital specifications

CI expansion specifications

Energies

Wave functions / Weights of the most important CSFs

Natural Occupation numbers

Active orbitals

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

CASPT2

Wave function specification

Orbital specifications

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

Single-State CASPT2

MCLR

Wave function specification

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

RASSCF

Wave function specification

Orbital specifications

CI expansion specifications

Energies

Wave functions / Weights of the most important CSFs

Natural Occupation numbers

Active orbitals

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

CASPT2

Wave function specification

Orbital specifications

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis

Mulliken atomic charges

Single-State CASPT2

MCLR

Wave function specification

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

LAST_ENERGY

Wave function specification

Orbital specifications

CI expansion specifications

Energies

Wave functions / Weights of the most important CSFs

Natural Occupation numbers

Active orbitals

Electrostatic moments

Charge

Dipole moment [Debye]

Quadrupole moment [Debye**Ang]

Population analysis