loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
1f055f22a6
BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-35.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8317 lines
330 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:49:36 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.09804650 Isotope 1
1 : 0.00000000 0.00000000 -3.40195350 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.4019534961
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0980465039
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.360345 0.000000 1.000000 0.000000
IC 3.360345 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 150395.00 MHz ( 5.016637 cm-1)
@ Nuclear repulsion energy : 4.857142857143 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.73516293 -4.41034397 -14.71132396
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254775 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884251 -10.683411 -8.072280 -2.396790 -0.650071
-0.347397 -0.222224 -0.197849 -0.021874
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:49:36 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.949997320 1.21D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004068
@ MULPOP H 0.06; Cl -0.06;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.010239117 2.49D-01 -6.02D-02 5 2 2 0
Virial theorem: -V/T = 1.999959
@ MULPOP H 0.20; Cl -0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.014116291 7.49D-02 -3.88D-03 5 2 2 0
Virial theorem: -V/T = 2.001260
@ MULPOP H 0.19; Cl -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.014563330 1.60D-02 -4.47D-04 5 2 2 0
Virial theorem: -V/T = 2.000869
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 5 -460.014615159 4.57D-03 -5.18D-05 5 2 2 0
Virial theorem: -V/T = 2.000892
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -460.014619612 1.32D-03 -4.45D-06 5 2 2 0
Virial theorem: -V/T = 2.000899
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 7 -460.014619881 1.16D-04 -2.69D-07 5 2 2 0
Virial theorem: -V/T = 2.000901
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 8 -460.014619883 2.70D-05 -1.91D-09 5 2 2 0
Virial theorem: -V/T = 2.000901
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 9 -460.014619883 4.56D-06 -8.50D-11 5 2 2 0
Virial theorem: -V/T = 2.000901
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 10 -460.014619883 8.07D-07 -2.39D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.014619883203 8.07D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86349445 -10.58064365 -8.04707937 -1.05825014 -0.51114835
-0.00739092 0.30962467 0.36646338 0.48595972 0.66932818
0.72631363 1.23431670 1.45622843 1.76756299 1.88513755
2.24284173 2.25985791 2.39712107 2.66362400 3.37859015
3.96280206 4.33734278 4.61658485 4.66773518 5.45333491
2 B1 -8.04523839 -0.46439455 0.43558780 0.58084969 0.89012569
1.73550363 2.25391017 2.37505872 2.41865506 3.56756849
3.88194901 4.36715952
3 B2 -8.04523839 -0.46439455 0.43558780 0.58084969 0.89012569
1.73550363 2.25391017 2.37505872 2.41865506 3.56756849
3.88194901 4.36715952
4 A2 0.66932818 2.24284173 2.39712107 3.37859015
E(LUMO) : -0.00739092 au (symmetry 1)
- E(HOMO) : -0.46439455 au (symmetry 2)
------------------------------------------
gap : 0.45700363 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.113 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.014619883203
@ Nuclear repulsion: 4.857142857143
@ Electronic energy: -464.871762740346
@ Final gradient norm: 0.000000806971
Date and time (Linux) : Thu Jan 16 08:49:36 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0001 -0.0001 0.1123 0.5275 0.6865 -0.1044
2 H :s -0.0000 -0.0003 0.0002 -0.0098 0.0079 -0.1615 1.8314
3 H :s -0.0000 -0.0004 -0.0001 -0.0279 -0.0318 0.6314 -1.6768
5 H :pz -0.0000 -0.0003 -0.0000 0.0116 0.0349 -0.0171 0.0009
6 H :dxx 0.0000 0.0000 -0.0000 -0.0003 -0.0020 0.0077 -0.0756
7 H :dyy 0.0000 0.0000 -0.0000 -0.0003 -0.0020 0.0077 -0.0756
8 H :dzz -0.0000 -0.0001 -0.0001 0.0014 0.0007 0.0067 -0.0791
9 Cl :s 1.0000 0.0006 0.0002 -0.0017 0.0007 0.0054 -0.0078
10 Cl :s -0.0001 -0.9949 0.0040 -0.0143 0.0006 0.0308 -0.0720
11 Cl :s -0.0004 0.0117 -0.0016 0.9472 -0.1474 -0.1258 -0.1096
12 Cl :s 0.0000 -0.0044 -0.0011 0.0056 0.0001 0.0395 0.2185
13 Cl :s 0.0002 0.0022 0.0006 0.0145 -0.0649 -0.4766 -0.3666
14 Cl :pz -0.0000 0.0040 1.0063 -0.0039 -0.0046 -0.1002 0.0199
15 Cl :pz 0.0001 0.0019 0.0243 -0.0201 -0.7442 0.2521 0.2418
16 Cl :pz -0.0000 -0.0002 -0.0083 0.0090 0.0180 0.1449 -0.0289
17 Cl :pz -0.0000 -0.0011 -0.0112 0.0059 0.0253 0.4886 -0.2171
18 Cl :dxx 0.0001 -0.0011 0.0004 0.0020 -0.0056 -0.0020 0.0288
19 Cl :dyy 0.0001 -0.0011 0.0004 0.0020 -0.0056 -0.0020 0.0288
20 Cl :dzz 0.0001 -0.0017 0.0001 0.0033 0.0114 0.0163 0.0641
21 Cl :dxx 0.0000 -0.0022 0.0000 0.0016 -0.0041 0.0318 0.0986
22 Cl :dyy 0.0000 -0.0022 0.0000 0.0016 -0.0041 0.0318 0.0986
23 Cl :dzz 0.0000 -0.0016 0.0002 0.0041 0.0288 0.0586 0.2352
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0015 0.0041 0.0169 -0.0037
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0015 0.0041 0.0169 -0.0037
26 Cl :fzzz -0.0000 -0.0002 -0.0019 0.0001 -0.0019 0.0158 -0.0021
Orbital 8 9 10 11 12 13 14
1 H :s 0.0976 -0.1685 0.0000 -0.0881 -1.1652 0.8217 -5.0060
2 H :s -0.4223 -0.0203 -0.0000 0.8756 0.8427 -0.7043 5.3561
3 H :s 0.6689 1.2168 -0.0000 -0.3430 -0.7157 -0.3649 1.2513
4 H :pz -0.0004 -0.0164 -0.0000 0.0249 0.0899 -0.0291 0.0245
5 H :pz -0.0688 0.1659 0.0000 -0.4875 -1.3584 0.2203 0.0569
6 H :dxx 0.0182 0.0061 -0.0036 -0.0366 -0.0692 0.0448 -0.3098
7 H :dyy 0.0182 0.0061 0.0036 -0.0366 -0.0692 0.0448 -0.3098
8 H :dzz 0.0131 -0.0074 0.0000 -0.0324 -0.0446 0.0559 -0.3672
9 Cl :s 0.0195 0.0338 0.0000 -0.0015 -0.0214 0.2249 0.0043
10 Cl :s 0.0437 0.1903 0.0000 -0.0181 -0.0793 1.8842 0.0255
11 Cl :s 0.3703 0.4833 0.0000 0.0294 0.0630 5.0775 0.0221
12 Cl :s 1.3662 0.7288 -0.0000 0.1803 -0.7528 -2.4929 0.0390
13 Cl :s -5.9439 -3.9336 -0.0000 -0.5781 3.8040 4.0757 -0.2191
14 Cl :pz 0.4034 -1.2496 0.0000 -0.5924 0.3218 -0.4343 -2.5066
15 Cl :pz 1.6137 -4.8577 0.0000 -2.2658 0.8262 -1.3105 -7.8566
16 Cl :pz -0.5641 1.7462 -0.0000 0.8375 -0.4850 0.6793 3.8720
17 Cl :pz -0.9687 3.7461 -0.0000 1.3587 -1.3863 0.5340 3.6905
18 Cl :dxx 0.2194 0.0867 -0.0825 0.0798 -0.1556 -0.4738 0.0116
19 Cl :dyy 0.2194 0.0867 0.0825 0.0798 -0.1556 -0.4738 0.0116
20 Cl :dzz 0.2158 0.1411 -0.0000 -0.0758 -0.0341 -0.4603 -0.0049
21 Cl :dxx 1.0060 0.5389 -0.4462 0.3098 -0.8226 -1.7498 0.0736
22 Cl :dyy 1.0060 0.5389 0.4462 0.3098 -0.8226 -1.7498 0.0736
23 Cl :dzz 1.0076 0.6442 -0.0000 -0.2390 -0.1395 -1.8118 -0.0980
24 Cl :fxxz -0.0619 0.1859 0.0018 0.1013 -0.0673 0.0933 0.4370
25 Cl :fyyz -0.0619 0.1859 -0.0018 0.1013 -0.0673 0.0933 0.4370
26 Cl :fzzz -0.0642 0.1885 -0.0000 0.0877 -0.0368 0.0779 0.4831
Orbital 15
1 H :s -4.4539
2 H :s 5.1456
3 H :s 0.8147
4 H :pz -0.0603
5 H :pz 0.7300
6 H :dxx -0.2899
7 H :dyy -0.2899
8 H :dzz -0.3063
9 Cl :s 0.0422
10 Cl :s 0.3460
11 Cl :s 0.9183
12 Cl :s -0.5181
13 Cl :s 0.9872
14 Cl :pz 3.3622
15 Cl :pz 10.8272
16 Cl :pz -5.1690
17 Cl :pz -4.5576
18 Cl :dxx -0.0465
19 Cl :dyy -0.0465
20 Cl :dzz -0.1382
21 Cl :dxx -0.3255
22 Cl :dyy -0.3255
23 Cl :dzz -0.6722
24 Cl :fxxz -0.5592
25 Cl :fyyz -0.5592
26 Cl :fzzz -0.6248
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0007 0.0084 0.0474 -0.0771 0.0147 0.0032
2 H :px -0.0000 -0.0149 -0.1066 -0.5373 0.9542 -0.0080 0.1501
3 H :dxz -0.0000 -0.0024 0.0035 -0.0088 -0.0193 0.0307 -0.0554
4 Cl :px -1.0057 0.0106 1.2649 -0.2525 0.2049 3.8547 0.1074
5 Cl :px -0.0169 -0.9414 4.9819 -0.9242 0.7293 12.1688 0.3495
6 Cl :px 0.0085 -0.0167 -1.7719 0.3555 -0.2855 -5.9526 -0.1626
7 Cl :px 0.0082 -0.0448 -3.3195 0.6982 -0.6358 -5.3816 -0.1932
8 Cl :dxz 0.0004 0.0010 0.0074 0.1237 0.1403 0.0213 -1.2169
9 Cl :dxz -0.0002 0.0063 0.0542 0.6728 0.5968 -0.0068 0.8899
10 Cl :fxxx 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449
11 Cl :fxyy 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449
12 Cl :fxzz 0.0012 -0.0052 -0.1978 0.0285 -0.0069 -0.6999 0.0850
Orbital 8 9 10 11 12
1 H :px 0.0189 0.0000 0.3850 -1.2219 0.0822
2 H :px 0.1619 0.0000 -0.1050 0.7914 -0.0400
3 H :dxz -0.2304 0.0000 0.9350 0.3314 0.0841
4 Cl :px 0.1899 0.0000 -0.1498 -0.1127 -3.0110
5 Cl :px 0.6351 0.0000 -0.3162 -0.4631 -12.4368
6 Cl :px -0.2856 -0.0000 0.2871 0.1519 3.8072
7 Cl :px -0.3197 -0.0000 0.1331 0.0532 5.0321
8 Cl :dxz -0.1671 -0.0000 -0.1810 -0.1286 -0.0115
9 Cl :dxz 0.1249 0.0000 0.2561 0.2409 0.0151
10 Cl :fxxx 0.1143 -0.2041 0.0395 0.0709 1.0730
11 Cl :fxyy 0.1143 0.6124 0.0395 0.0709 1.0730
12 Cl :fxzz -0.6329 -0.0000 -0.1811 -0.0692 1.0589
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0007 0.0084 0.0474 -0.0771 0.0147 0.0032
2 H :py -0.0000 -0.0149 -0.1066 -0.5373 0.9542 -0.0080 0.1501
3 H :dyz -0.0000 -0.0024 0.0035 -0.0088 -0.0193 0.0307 -0.0554
4 Cl :py -1.0057 0.0106 1.2649 -0.2525 0.2049 3.8547 0.1074
5 Cl :py -0.0169 -0.9414 4.9819 -0.9242 0.7293 12.1688 0.3495
6 Cl :py 0.0085 -0.0167 -1.7719 0.3555 -0.2855 -5.9526 -0.1626
7 Cl :py 0.0082 -0.0448 -3.3195 0.6982 -0.6358 -5.3816 -0.1932
8 Cl :dyz 0.0004 0.0010 0.0074 0.1237 0.1403 0.0213 -1.2169
9 Cl :dyz -0.0002 0.0063 0.0542 0.6728 0.5968 -0.0068 0.8899
10 Cl :fxxy 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449
11 Cl :fyyy 0.0013 -0.0007 -0.1984 0.0403 -0.0337 -0.7088 -0.0449
12 Cl :fyzz 0.0012 -0.0052 -0.1978 0.0285 -0.0069 -0.6999 0.0850
Orbital 8 9 10 11 12
1 H :py 0.0189 0.0000 0.3850 -1.2219 0.0822
2 H :py 0.1619 -0.0000 -0.1050 0.7914 -0.0400
3 H :dyz -0.2304 0.0000 0.9350 0.3314 0.0841
4 Cl :py 0.1899 0.0000 -0.1498 -0.1127 -3.0110
5 Cl :py 0.6351 0.0000 -0.3162 -0.4631 -12.4368
6 Cl :py -0.2856 -0.0000 0.2871 0.1519 3.8072
7 Cl :py -0.3197 -0.0000 0.1331 0.0532 5.0321
8 Cl :dyz -0.1671 -0.0000 -0.1810 -0.1286 -0.0115
9 Cl :dyz 0.1249 0.0000 0.2561 0.2409 0.0151
10 Cl :fxxy 0.1143 0.6124 0.0395 0.0709 1.0730
11 Cl :fyyy 0.1143 -0.2041 0.0395 0.0709 1.0730
12 Cl :fyzz -0.6329 -0.0000 -0.1811 -0.0692 1.0589
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0072 0.0336 -0.0627 0.9980
2 Cl :dxy 0.1650 -1.2346 -0.0046 0.0605
3 Cl :dxy 0.8924 0.8685 0.0088 -0.0721
4 Cl :fxyz -0.0036 -0.0005 0.9969 0.0812
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 08:49:36 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8635
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5806
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0471
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0452
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0452
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -460.2272371550964181
Iter. 1: Coupled cluster CC2 energy : -460.2272014522138193
Iter. 2: Coupled cluster CC2 energy : -460.2285230369017199
Iter. 3: Coupled cluster CC2 energy : -460.2287547528460436
Iter. 4: Coupled cluster CC2 energy : -460.2287519192264540
Iter. 5: Coupled cluster CC2 energy : -460.2287514306522667
Iter. 6: Coupled cluster CC2 energy : -460.2287523750416653
Iter. 7: Coupled cluster CC2 energy : -460.2287524687360474
Iter. 8: Coupled cluster CC2 energy : -460.2287524249674107
Iter. 9: Coupled cluster CC2 energy : -460.2287524238575998
CC2 energy converged to within 0.10D-07 is -460.228752423858
Final 2-norm of the CC vector function: 5.05294682D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0146198832
Total MP2 energy: -460.2272371551
Total CC2 energy: -460.2287524239
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3182413244 8.6597869503
2 0.5799605409 15.7815291046
3 0.6258809182 17.0310861347
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.910511099437656
@@ 1 2 -459.648791882974763
@@ 1 3 -459.602871505660744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8582 %
Double Excitation Contribution : 3.1418 %
||T1||/||T2|| : 5.5524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.963014 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.076785 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.055319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9326 %
Double Excitation Contribution : 4.0674 %
||T1||/||T2|| : 4.8565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.888341 |
| 1 1 | 3 2 | 24 | | 0.303027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.103602 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.056294 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.048670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.195890
Printed all double excitations greater than 0.040335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5235 %
Double Excitation Contribution : 7.4765 %
||T1||/||T2|| : 3.5178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.522924 |
| 1 1 | 2 2 | 23 | | -0.264260 |
| 1 1 | 3 2 | 24 | | 0.603208 |
| 2 2 | 1 1 | 43 | | -0.278732 |
| 3 3 | 1 1 | 53 | | -0.278732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.106372 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.105690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.192378
Printed all double excitations greater than 0.054686
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1324785006 3.6049233787
2 0.5358725649 14.5818342503
3 0.5444300057 14.8146940595
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.096273923281046
@@ 1 2 -459.692879858985521
@@ 1 3 -459.684322418195677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5651 %
Double Excitation Contribution (+/-): 0.1113 % / 0.3236 %
||T1||/||T2|| : 15.1303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.969010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.014554 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.013829 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | (-) 373 | 0.014861 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.014133 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.014133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199565
Printed all double excitations greater than 0.013190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3034 %
Double Excitation Contribution (+/-): 0.1722 % / 0.5244 %
||T1||/||T2|| : 11.9395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.944253 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.019686 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.021452 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.017544 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.018653 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.018653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.016693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2594 %
Double Excitation Contribution (+/-): 0.2626 % / 0.4780 %
||T1||/||T2|| : 11.5767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.676780 |
| 3 3 | 1 1 | 53 | | -0.676780 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026375 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026375 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.024570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017212
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1396727605 3.8006891508
2 0.4814497907 13.1009152330
3 0.5382388549 14.6462242787
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.089079663315943
@@ 2 2 -459.747302633139213
@@ 2 3 -459.690513568909694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3339 %
Double Excitation Contribution : 5.6661 %
||T1||/||T2|| : 4.0803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.959405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.164745 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.055008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194251
Printed all double excitations greater than 0.047607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9361 %
Double Excitation Contribution : 6.0639 %
||T1||/||T2|| : 3.9359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.936628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.166804 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.058816 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.076999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.193841
Printed all double excitations greater than 0.049250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0307 %
Double Excitation Contribution : 3.9693 %
||T1||/||T2|| : 4.9186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.962735 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.042639 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.066420 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.069349 |
| 1 1 2 1 | 16 10 1 2 | 36 31 | 1386 | -0.061172 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.049607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039846
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1224764709 3.3327543066
2 0.4689483109 12.7607326637
3 0.5213137535 14.1856688409
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.106275952947954
@@ 2 2 -459.759804112913741
@@ 2 3 -459.707438670340480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6695 %
Double Excitation Contribution (+/-): 0.2089 % / 1.1216 %
||T1||/||T2|| : 8.6116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.977499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.068630 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.026205 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2017 %
Double Excitation Contribution (+/-): 0.5738 % / 1.2245 %
||T1||/||T2|| : 7.3897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.901739 |
| 1 2 | 3 1 | 23 | | 0.351523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.059159 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.074438 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.027336 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.028996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5078 %
Double Excitation Contribution (+/-): 0.4767 % / 1.0154 %
||T1||/||T2|| : 8.1251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.313483 |
| 1 2 | 3 1 | 23 | | 0.929956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.024893 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.041388 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.045273 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.026061 |
| 1 1 2 1 | 16 10 1 2 | 36 31 | (+) 1386 | -0.025789 |
| 1 1 2 1 | 16 10 1 2 | 36 31 | (-) 1386 | 0.031763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024431
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1396727605 3.8006891508
2 0.4814497907 13.1009152330
3 0.5382388549 14.6462242787
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.089079663315943
@@ 3 2 -459.747302633139213
@@ 3 3 -459.690513568909694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3339 %
Double Excitation Contribution : 5.6661 %
||T1||/||T2|| : 4.0803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.959405 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.164745 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.055008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194251
Printed all double excitations greater than 0.047607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9361 %
Double Excitation Contribution : 6.0639 %
||T1||/||T2|| : 3.9359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.936628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.058816 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.166804 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.076999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.193841
Printed all double excitations greater than 0.049250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0307 %
Double Excitation Contribution : 3.9693 %
||T1||/||T2|| : 4.9186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.962735 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 16 2 2 | 14 37 | 1634 | -0.061172 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.042639 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.066420 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.049607 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.069349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039846
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1224764709 3.3327543066
2 0.4689483109 12.7607326637
3 0.5213137535 14.1856688409
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.106275952947954
@@ 3 2 -459.759804112913741
@@ 3 3 -459.707438670340480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6695 %
Double Excitation Contribution (+/-): 0.2089 % / 1.1216 %
||T1||/||T2|| : 8.6116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.977499 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025873 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.068630 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.026205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2017 %
Double Excitation Contribution (+/-): 0.5738 % / 1.2245 %
||T1||/||T2|| : 7.3897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.901739 |
| 1 3 | 3 1 | 27 | | 0.351523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.027336 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.059159 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.074438 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.028996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5078 %
Double Excitation Contribution (+/-): 0.4767 % / 1.0154 %
||T1||/||T2|| : 8.1251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.313483 |
| 1 3 | 3 1 | 27 | | 0.929956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 16 2 2 | 14 37 | (+) 1634 | -0.025789 |
| 3 1 1 1 | 4 16 2 2 | 14 37 | (-) 1634 | 0.031763 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.024893 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.041388 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.045273 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.026061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024431
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5934230492 16.1478625918
2 0.5951038450 16.1935993711
3 0.6620713141 18.0158769030
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.635329374620540
@@ 4 2 -459.633648578859152
@@ 4 3 -459.566681109734304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7012 %
Double Excitation Contribution : 3.2988 %
||T1||/||T2|| : 5.4142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687725 |
| 3 2 | 1 1 | 9 | | 0.687725 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044872 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.052654 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.038144 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.052654 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.038144 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196673
Printed all double excitations greater than 0.036325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8113 %
Double Excitation Contribution : 3.1887 %
||T1||/||T2|| : 5.5101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.684313 |
| 3 2 | 1 1 | 9 | | 0.684313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.036147 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.052787 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.036147 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.052787 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.036147 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.036147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196785
Printed all double excitations greater than 0.035714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9265 %
Double Excitation Contribution : 3.0735 %
||T1||/||T2|| : 5.6157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | 0.678643 |
| 3 2 | 2 1 | 10 | | -0.678643 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.038295 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.040242 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.040242 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.038295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.035063
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5733930039 15.6028173315
2 0.5971752693 16.2499656937
3 0.6347221480 17.2716682345
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.655359419993431
@@ 4 2 -459.631577154552815
@@ 4 3 -459.594030275904913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0628 %
Double Excitation Contribution (+/-): 0.2716 % / 0.6656 %
||T1||/||T2|| : 10.2811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.691179 |
| 3 2 | 1 1 | 9 | | 0.691179 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.020150 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.025590 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.020150 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.025590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9206 %
Double Excitation Contribution (+/-): 0.2871 % / 0.7923 %
||T1||/||T2|| : 9.5732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.693051 |
| 3 2 | 1 1 | 9 | | 0.693051 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021764 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.021038 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.026745 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | 0.021038 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.026745 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1486 %
Double Excitation Contribution (+/-): 0.2427 % / 0.6087 %
||T1||/||T2|| : 10.7916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.678882 |
| 3 2 | 2 1 | 10 | | -0.678882 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.020742 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.020742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018454
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.2287524238575998
Iter. 1: Coupled cluster CCSD energy : -460.2439092311902868
Iter. 2: Coupled cluster CCSD energy : -460.2514586340641358
Iter. 3: Coupled cluster CCSD energy : -460.2513076897572546
Iter. 4: Coupled cluster CCSD energy : -460.2514377043827380
Iter. 5: Coupled cluster CCSD energy : -460.2514438704058080
Iter. 6: Coupled cluster CCSD energy : -460.2514455832794624
Iter. 7: Coupled cluster CCSD energy : -460.2514460529502003
Iter. 8: Coupled cluster CCSD energy : -460.2514467395300244
Iter. 9: Coupled cluster CCSD energy : -460.2514464823126445
Iter. 10: Coupled cluster CCSD energy : -460.2514464214274881
Iter. 11: Coupled cluster CCSD energy : -460.2514464057387045
Iter. 12: Coupled cluster CCSD energy : -460.2514464164511310
Iter. 13: Coupled cluster CCSD energy : -460.2514464209157836
CCSD energy converged to within 0.10D-07 is -460.251446420916
Final 2-norm of the CC vector function: 5.76053009D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0146198832
Total RSTAR energy: -460.2287524239
Total CCSD energy: -460.2514464209
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3160322626 8.5996753195
2 0.5236255809 14.2485768635
3 0.5667770780 15.4227888300
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.935414158346077
@@ 1 2 -459.727820840035804
@@ 1 3 -459.684669342945767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7972 %
Double Excitation Contribution : 7.2028 %
||T1||/||T2|| : 3.5893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.938607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.178941 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.062782 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.069535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.192663
Printed all double excitations greater than 0.053676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.1332 %
Double Excitation Contribution : 49.8668 %
||T1||/||T2|| : 1.0027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.553740 |
| 1 1 | 1 2 | 22 | | 0.174161 |
| 1 1 | 2 2 | 23 | | -0.292535 |
| 1 1 | 6 2 | 27 | | -0.187028 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.500956 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.236148 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.176703 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.176703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9092
Printed all single excitations greater than 0.141610
Printed all double excitations greater than 0.141233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1651 %
Double Excitation Contribution : 18.8349 %
||T1||/||T2|| : 2.0759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.471278 |
| 1 1 | 2 2 | 23 | | 0.664690 |
| 1 1 | 3 2 | 24 | | 0.279833 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.188443 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.089055 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.092139 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.093238 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.103649 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.103649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9079
Printed all single excitations greater than 0.180183
Printed all double excitations greater than 0.086798
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1346559141 3.6641738153
2 0.5335096013 14.5175347403
3 0.5406842142 14.7127658893
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.116790506792995
@@ 1 2 -459.717936819628164
@@ 1 3 -459.710762206700508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4129 %
Double Excitation Contribution (+/-): 0.1173 % / 0.4697 %
||T1||/||T2|| : 13.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.968002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.015967 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.015673 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017704 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.016735 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.016735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9241 %
Double Excitation Contribution (+/-): 0.1690 % / 1.9069 %
||T1||/||T2|| : 6.8681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.455945 |
| 1 1 | 2 2 | 23 | | 0.757312 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.059611 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | (-) 373 | 0.031993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8866
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6396 %
Double Excitation Contribution (+/-): 0.2134 % / 1.1470 %
||T1||/||T2|| : 8.5153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.279304 |
| 1 1 | 2 2 | 23 | | -0.387958 |
| 2 2 | 1 1 | 43 | | -0.592204 |
| 3 3 | 1 1 | 53 | | -0.592204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.026431 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.028780 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.035604 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.035604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023327
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1301373141 3.5412164527
2 0.4800383783 13.0625087485
3 0.5368471730 14.6083546860
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.121309106865567
@@ 2 2 -459.771408042578912
@@ 2 3 -459.714599247934814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5413 %
Double Excitation Contribution : 12.4587 %
||T1||/||T2|| : 2.6508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.922228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.282516 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.081458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.187127
Printed all double excitations greater than 0.070594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3088 %
Double Excitation Contribution : 13.6912 %
||T1||/||T2|| : 2.5108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.186181 |
| 1 2 | 2 1 | 22 | | 0.862981 |
| 1 2 | 3 1 | 23 | | 0.263223 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.229117 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.081391 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.190062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.185805
Printed all double excitations greater than 0.074003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5982 %
Double Excitation Contribution : 5.4018 %
||T1||/||T2|| : 4.1848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.239563 |
| 1 2 | 3 1 | 23 | | 0.935608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.048851 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.079607 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.077398 |
| 1 1 2 1 | 16 10 1 2 | 36 31 | 1386 | -0.060168 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.049395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.194523
Printed all double excitations greater than 0.046484
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 5.21759060D-01 1.14010038D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.11735168
2 0.46370545
3 0.52175906
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00114010
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1171827387 3.1887045253
2 0.4618560922 12.5677435758
3 0.5066699472 13.7871906011
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.134263682225196
@@ 2 2 -459.789590328670954
@@ 2 3 -459.744776473706850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1713 %
Double Excitation Contribution (+/-): 0.1364 % / 2.6923 %
||T1||/||T2|| : 5.8610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.968523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.128259 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.041857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9849 %
Double Excitation Contribution (+/-): 0.6905 % / 8.3246 %
||T1||/||T2|| : 3.1769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.216647 |
| 1 2 | 2 1 | 22 | | 0.812355 |
| 1 2 | 3 1 | 23 | | 0.418152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.240070 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.062803 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.105406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.190772
Printed all double excitations greater than 0.060050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.6204 %
Double Excitation Contribution (+/-): 0.9606 % / 44.4191 %
||T1||/||T2|| : 1.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.240582 |
| 1 2 | 2 1 | 22 | | 0.505204 |
| 1 2 | 3 1 | 23 | | 0.278846 |
| 1 2 | 6 1 | 26 | | -0.350231 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.626452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.147811
Printed all double excitations greater than 0.134729
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1301373141 3.5412164527
2 0.4800383783 13.0625087485
3 0.5368471730 14.6083546860
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.121309106865567
@@ 3 2 -459.771408042578912
@@ 3 3 -459.714599247934871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5413 %
Double Excitation Contribution : 12.4587 %
||T1||/||T2|| : 2.6508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.922228 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.282516 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.081458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.187127
Printed all double excitations greater than 0.070594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3088 %
Double Excitation Contribution : 13.6912 %
||T1||/||T2|| : 2.5108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.186181 |
| 1 3 | 2 1 | 26 | | 0.862981 |
| 1 3 | 3 1 | 27 | | 0.263223 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.229117 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.081391 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.190062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.185805
Printed all double excitations greater than 0.074003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5982 %
Double Excitation Contribution : 5.4018 %
||T1||/||T2|| : 4.1848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.239563 |
| 1 3 | 3 1 | 27 | | 0.935608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 16 2 2 | 14 37 | 1634 | -0.060168 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.048851 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.079607 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.049395 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.077398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.194523
Printed all double excitations greater than 0.046484
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 5.21759060D-01 1.14010038D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.11735168
2 0.46370545
3 0.52175906
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00114010
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1171830386 3.1887126866
2 0.4618560201 12.5677416131
3 0.5066702037 13.7871975803
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.134263382303175
@@ 3 2 -459.789590400797465
@@ 3 3 -459.744776217226274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1713 %
Double Excitation Contribution (+/-): 0.1364 % / 2.6923 %
||T1||/||T2|| : 5.8610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.968523 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.128259 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.041856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9850 %
Double Excitation Contribution (+/-): 0.6905 % / 8.3245 %
||T1||/||T2|| : 3.1769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.216646 |
| 1 3 | 2 1 | 26 | | 0.812356 |
| 1 3 | 3 1 | 27 | | 0.418153 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.240068 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.062803 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.105406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.190772
Printed all double excitations greater than 0.060050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.6211 %
Double Excitation Contribution (+/-): 0.9606 % / 44.4183 %
||T1||/||T2|| : 1.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.240575 |
| 1 3 | 2 1 | 26 | | 0.505233 |
| 1 3 | 3 1 | 27 | | 0.278809 |
| 1 3 | 6 1 | 30 | | -0.350232 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.626447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.147812
Printed all double excitations greater than 0.134728
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5873176702 15.9817267765
2 0.5897134923 16.0469204124
3 0.5978132076 16.2673248784
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.664128750738030
@@ 4 2 -459.661732928629249
@@ 4 3 -459.653633213293631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0851 %
Double Excitation Contribution : 11.9149 %
||T1||/||T2|| : 2.7190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.659657 |
| 3 2 | 1 1 | 9 | | 0.659657 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.251109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.187707
Printed all double excitations greater than 0.069036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0734 %
Double Excitation Contribution : 4.9266 %
||T1||/||T2|| : 4.3929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.679669 |
| 3 2 | 1 1 | 9 | | 0.679669 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.064048 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.064048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2525 %
Double Excitation Contribution : 79.7475 %
||T1||/||T2|| : 0.5039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.292942 |
| 2 3 | 2 1 | 20 | | 0.122557 |
| 3 2 | 1 1 | 9 | | 0.292942 |
| 3 2 | 2 1 | 10 | | 0.122557 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.825452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.090006
Printed all double excitations greater than 0.178603
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5437654878 14.7966116083
2 0.5700496857 15.5118410176
3 0.5920112408 16.1094453297
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.707680933130234
@@ 4 2 -459.681396735168391
@@ 4 3 -459.659435180127218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6688 %
Double Excitation Contribution (+/-): 0.3204 % / 93.0108 %
||T1||/||T2|| : 0.2673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.165063 |
| 2 3 | 2 1 | 20 | | -0.073197 |
| 3 2 | 1 1 | 9 | | -0.165063 |
| 3 2 | 2 1 | 10 | | 0.073197 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.898158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.051648
Printed all double excitations greater than 0.193216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7611 %
Double Excitation Contribution (+/-): 0.2060 % / 1.0329 %
||T1||/||T2|| : 8.9283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.691679 |
| 3 2 | 1 1 | 9 | | 0.691679 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.033242 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.033242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4366 %
Double Excitation Contribution (+/-): 0.2127 % / 1.3507 %
||T1||/||T2|| : 7.9349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.692257 |
| 3 2 | 1 1 | 9 | | 0.692257 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.030066 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.026130 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.034141 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.034141 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.026130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025007
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.2514464209157836
Iter. 1: Coupled cluster CC3 energy : -460.2605167266744388
Iter. 2: Coupled cluster CC3 energy : -460.2610207981672374
Iter. 3: Coupled cluster CC3 energy : -460.2614440999853969
Iter. 4: Coupled cluster CC3 energy : -460.2614798915338952
Iter. 5: Coupled cluster CC3 energy : -460.2614756557064766
Iter. 6: Coupled cluster CC3 energy : -460.2614757425343441
Iter. 7: Coupled cluster CC3 energy : -460.2614755986639352
Iter. 8: Coupled cluster CC3 energy : -460.2614752176692150
Iter. 9: Coupled cluster CC3 energy : -460.2614752002779710
Iter. 10: Coupled cluster CC3 energy : -460.2614751952871188
CC3 energy converged to within 0.10D-07 is -460.261475195287
Final 2-norm of the CC vector function: 7.97934216D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0146198832
Total RSTAR energy: -460.2514464209
Total CC3 energy: -460.2614751953
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.566777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3087686180 8.4020214968
2 0.4764460355 12.9647561281
3 0.5488800656 14.9357863516
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.952706577271385
@@ 1 2 -459.785029159758551
@@ 1 3 -459.712595129638430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0724 %
Double Excitation Contribution : 8.9276 %
||T1||/||T2|| : 3.1939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.931835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.212054 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.074402 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.066829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190864
Printed all double excitations greater than 0.059758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.4195 %
Double Excitation Contribution : 67.5805 %
||T1||/||T2|| : 0.6926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.425433 |
| 1 1 | 1 2 | 22 | | 0.225031 |
| 1 1 | 2 2 | 23 | | -0.199998 |
| 1 1 | 6 2 | 27 | | -0.161155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.519342 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.200642 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.335286 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.335286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.113876
Printed all double excitations greater than 0.164415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.8539 %
Double Excitation Contribution : 48.1461 %
||T1||/||T2|| : 1.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.248748 |
| 1 1 | 1 2 | 22 | | -0.163537 |
| 1 1 | 2 2 | 23 | | 0.586124 |
| 1 1 | 3 2 | 24 | | 0.236138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.160204 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.349873 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.182617 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.297765 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.297765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9201
Printed all single excitations greater than 0.144019
Printed all double excitations greater than 0.138775
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308869 8.404757
2 0.476986 12.979439
3 0.549193 14.944292
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308868 8.404715
2 0.476978 12.979244
3 0.549189 14.944188
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.712286359856932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0862 %
Double Excitation Contribution : 8.9138 %
||T1||/||T2|| : 3.1966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.931892 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.211803 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.074326 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.066868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190878
Printed all double excitations greater than 0.059712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5935 %
Double Excitation Contribution : 67.4065 %
||T1||/||T2|| : 0.6954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.426727 |
| 1 1 | 1 2 | 22 | | 0.224990 |
| 1 1 | 2 2 | 23 | | -0.200869 |
| 1 1 | 6 2 | 27 | | -0.161610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.519903 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.201316 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.333357 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.333357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9123
Printed all single excitations greater than 0.114181
Printed all double excitations greater than 0.164203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.4178 %
Double Excitation Contribution : 47.5822 %
||T1||/||T2|| : 1.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.254034 |
| 1 1 | 1 2 | 22 | | -0.161165 |
| 1 1 | 2 2 | 23 | | 0.588516 |
| 1 1 | 3 2 | 24 | | 0.237333 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.161715 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.346074 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.181357 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.294926 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.294926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9198
Printed all single excitations greater than 0.144800
Printed all double excitations greater than 0.137960
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.476978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309250 8.415126
2 0.479033 13.035138
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309241 8.414871
2 0.478981 13.033729
Converged root to diff. 0.000052 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.782494458360304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1368 %
Double Excitation Contribution : 8.8632 %
||T1||/||T2|| : 3.2066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.932073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.210898 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.073989 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.067033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.190931
Printed all double excitations greater than 0.059542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.2520 %
Double Excitation Contribution : 66.7480 %
||T1||/||T2|| : 0.7058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.431672 |
| 1 1 | 1 2 | 22 | | 0.224720 |
| 1 1 | 2 2 | 23 | | -0.204130 |
| 1 1 | 6 2 | 27 | | -0.163246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.521801 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.203834 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.326123 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.326123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9120
Printed all single excitations greater than 0.115329
Printed all double excitations greater than 0.163399
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310058 8.437096
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310054 8.437010
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.951420769708932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2480 %
Double Excitation Contribution : 8.7520 %
||T1||/||T2|| : 3.2289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.932489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.208846 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.073278 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.067367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191048
Printed all double excitations greater than 0.059168
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.540684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1368232780 3.7231507853
2 0.5272129146 14.3461931805
3 0.5386548319 14.6575435861
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.124651917332812
@@ 1 2 -459.734262280656594
@@ 1 3 -459.722820363434437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3402 %
Double Excitation Contribution (+/-): 0.1321 % / 0.5277 %
||T1||/||T2|| : 12.2699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.968086 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018038 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.017133 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018956 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018086 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3021 %
Double Excitation Contribution (+/-): 0.2240 % / 4.4739 %
||T1||/||T2|| : 4.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.678829 |
| 1 1 | 2 2 | 23 | | 0.495228 |
| 2 2 | 2 1 | 44 | | 0.217383 |
| 3 3 | 2 1 | 54 | | 0.217383 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.101781 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.045516 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.052688 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.052688 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.045516 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.052688 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.052688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9089
Printed all single excitations greater than 0.195246
Printed all double excitations greater than 0.043349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1352 %
Double Excitation Contribution (+/-): 0.2116 % / 1.6531 %
||T1||/||T2|| : 7.2544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.264988 |
| 1 1 | 2 2 | 23 | | -0.665687 |
| 2 2 | 1 1 | 43 | | -0.450920 |
| 3 3 | 1 1 | 53 | | -0.450920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.029798 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.047760 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.040228 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.040228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027311
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.538655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136823 3.723156
2 0.527214 14.346236
3 0.538654 14.657520
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.722821245923342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3402 %
Double Excitation Contribution (+/-): 0.1321 % / 0.5277 %
||T1||/||T2|| : 12.2699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.968086 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018038 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.017133 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018956 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018086 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3017 %
Double Excitation Contribution (+/-): 0.2240 % / 4.4743 %
||T1||/||T2|| : 4.5038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.678870 |
| 1 1 | 2 2 | 23 | | 0.495119 |
| 2 2 | 2 1 | 44 | | 0.217384 |
| 3 3 | 2 1 | 54 | | 0.217384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.101786 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.045519 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.052691 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.052691 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.045519 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.052691 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.052691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9089
Printed all single excitations greater than 0.195245
Printed all double excitations greater than 0.043351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1354 %
Double Excitation Contribution (+/-): 0.2116 % / 1.6529 %
||T1||/||T2|| : 7.2548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.264936 |
| 1 1 | 2 2 | 23 | | -0.665727 |
| 2 2 | 1 1 | 43 | | -0.450907 |
| 3 3 | 1 1 | 53 | | -0.450907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.029790 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.047759 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.040227 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.040227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027310
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136826 3.723213
2 0.527285 14.348149
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.734190398706119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3402 %
Double Excitation Contribution (+/-): 0.1321 % / 0.5276 %
||T1||/||T2|| : 12.2704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.968087 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018033 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.017132 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018956 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018085 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3185 %
Double Excitation Contribution (+/-): 0.2236 % / 4.4579 %
||T1||/||T2|| : 4.5123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.678268 |
| 1 1 | 2 2 | 23 | | 0.495664 |
| 2 2 | 2 1 | 44 | | 0.217561 |
| 3 3 | 2 1 | 54 | | 0.217561 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.101588 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.045473 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.052553 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.052553 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.045473 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.052553 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.052553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9088
Printed all single excitations greater than 0.195262
Printed all double excitations greater than 0.043274
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137077 3.730059
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137077 3.730059
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.124398059347072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3505 %
Double Excitation Contribution (+/-): 0.1299 % / 0.5197 %
||T1||/||T2|| : 12.3674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.968076 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.017663 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.016923 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018821 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.017933 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.017933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016119
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.536847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1200849588 3.2676779505
2 0.4664847235 12.6936950394
3 0.4999486982 13.6042961120
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.141390236534335
@@ 2 2 -459.794990471782910
@@ 2 3 -459.761526497086948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5204 %
Double Excitation Contribution : 16.4796 %
||T1||/||T2|| : 2.2512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.899850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.337404 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.090235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.182779
Printed all double excitations greater than 0.081190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.9617 %
Double Excitation Contribution : 41.0383 %
||T1||/||T2|| : 1.1986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.295438 |
| 1 2 | 2 1 | 22 | | 0.671721 |
| 1 2 | 3 1 | 23 | | 0.201337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.540680 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.233723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.153573
Printed all double excitations greater than 0.128122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4573 %
Double Excitation Contribution : 59.5427 %
||T1||/||T2|| : 0.8243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.164662 |
| 1 2 | 2 1 | 22 | | 0.576754 |
| 1 2 | 6 1 | 26 | | -0.162647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.716748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.127212
Printed all double excitations greater than 0.154328
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120303 3.273622
2 0.466875 12.704314
3 0.500672 13.623972
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120299 3.273515
2 0.466870 12.704168
3 0.500658 13.623595
Converged root to diff. 0.000014 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.760817288566045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6006 %
Double Excitation Contribution : 16.3994 %
||T1||/||T2|| : 2.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.900308 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.336358 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.090112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.182867
Printed all double excitations greater than 0.080992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8976 %
Double Excitation Contribution : 40.1024 %
||T1||/||T2|| : 1.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.292899 |
| 1 2 | 2 1 | 22 | | 0.679279 |
| 1 2 | 3 1 | 23 | | 0.202932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.532321 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.233561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.154787
Printed all double excitations greater than 0.126653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.4584 %
Double Excitation Contribution : 60.5416 %
||T1||/||T2|| : 0.8073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.168292 |
| 1 2 | 2 1 | 22 | | 0.567151 |
| 1 2 | 6 1 | 26 | | -0.163784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.723680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.125632
Printed all double excitations greater than 0.155617
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120492 3.278764
2 0.467204 12.713265
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120491 3.278715
2 0.467201 12.713197
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.794273774809085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6716 %
Double Excitation Contribution : 16.3284 %
||T1||/||T2|| : 2.2637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.900711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.335425 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.089997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.182944
Printed all double excitations greater than 0.080817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7283 %
Double Excitation Contribution : 39.2717 %
||T1||/||T2|| : 1.2435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.290593 |
| 1 2 | 2 1 | 22 | | 0.685771 |
| 1 2 | 3 1 | 23 | | 0.204905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.524849 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.233351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.155857
Printed all double excitations greater than 0.125334
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122239 3.326294
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122231 3.326088
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.139243703992008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2680 %
Double Excitation Contribution : 15.7320 %
||T1||/||T2|| : 2.3144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.904096 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.327565 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.089014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.183595
Printed all double excitations greater than 0.079327
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.506670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1100569654 2.9948023707
2 0.4292438442 11.6803191645
3 0.4755210462 12.9395858880
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.151418229879880
@@ 2 2 -459.832231351079940
@@ 2 3 -459.785954149089036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1964 %
Double Excitation Contribution (+/-): 0.1603 % / 3.6434 %
||T1||/||T2|| : 5.0290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.962872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.155843 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.046871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.6703 %
Double Excitation Contribution (+/-): 1.8880 % / 44.4417 %
||T1||/||T2|| : 1.0763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.430756 |
| 1 2 | 2 1 | 22 | | 0.484280 |
| 1 2 | 3 1 | 23 | | 0.271664 |
| 1 2 | 6 1 | 26 | | 0.168443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.618582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.146520
Printed all double excitations greater than 0.136132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3067 %
Double Excitation Contribution (+/-): 0.2742 % / 7.4191 %
||T1||/||T2|| : 3.4638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.845438 |
| 1 2 | 3 1 | 23 | | 0.378173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.230163 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.073265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192153
Printed all double excitations greater than 0.055474
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110198 2.998634
2 0.429947 11.699440
3 0.475728 12.945214
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110197 2.998622
2 0.429943 11.699331
3 0.475728 12.945205
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.785747658207868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2144 %
Double Excitation Contribution (+/-): 0.1599 % / 3.6258 %
||T1||/||T2|| : 5.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.962983 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.155350 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.046813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.1661 %
Double Excitation Contribution (+/-): 1.8761 % / 43.9578 %
||T1||/||T2|| : 1.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.428490 |
| 1 2 | 2 1 | 22 | | 0.490471 |
| 1 2 | 3 1 | 23 | | 0.273902 |
| 1 2 | 6 1 | 26 | | 0.166894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.614867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.147195
Printed all double excitations greater than 0.135401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1291 %
Double Excitation Contribution (+/-): 0.2699 % / 7.6010 %
||T1||/||T2|| : 3.4213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.844006 |
| 1 2 | 3 1 | 23 | | 0.377898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.234119 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.072010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.191968
Printed all double excitations greater than 0.056110
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110395 3.004002
2 0.430929 11.726176
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110393 3.003953
2 0.430916 11.725824
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.830559061124688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2393 %
Double Excitation Contribution (+/-): 0.1592 % / 3.6016 %
||T1||/||T2|| : 5.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.963135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.154688 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.046717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196203
Printed all double excitations greater than 0.038785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.8899 %
Double Excitation Contribution (+/-): 1.8588 % / 43.2513 %
||T1||/||T2|| : 1.1031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.425219 |
| 1 2 | 2 1 | 22 | | 0.499420 |
| 1 2 | 3 1 | 23 | | 0.276951 |
| 1 2 | 6 1 | 26 | | 0.164593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.609424 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.134345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.148175
Printed all double excitations greater than 0.134328
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.110393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111632 3.037672
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111631 3.037645
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.149843809505057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3822 %
Double Excitation Contribution (+/-): 0.1555 % / 3.4623 %
||T1||/||T2|| : 5.1615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.964001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.150809 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.046168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196349
Printed all double excitations greater than 0.038041
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.536847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1200849588 3.2676779505
2 0.4664847235 12.6936950394
3 0.4999486982 13.6042961120
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.141390236534335
@@ 3 2 -459.794990471782910
@@ 3 3 -459.761526497086948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5204 %
Double Excitation Contribution : 16.4796 %
||T1||/||T2|| : 2.2512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.899850 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.337404 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.090235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.182779
Printed all double excitations greater than 0.081190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.9617 %
Double Excitation Contribution : 41.0383 %
||T1||/||T2|| : 1.1986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.295438 |
| 1 3 | 2 1 | 26 | | 0.671721 |
| 1 3 | 3 1 | 27 | | 0.201337 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.540680 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.233723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.153573
Printed all double excitations greater than 0.128122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4573 %
Double Excitation Contribution : 59.5427 %
||T1||/||T2|| : 0.8243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.164662 |
| 1 3 | 2 1 | 26 | | 0.576754 |
| 1 3 | 6 1 | 30 | | -0.162647 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.716748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.127212
Printed all double excitations greater than 0.154328
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120303 3.273622
2 0.466875 12.704314
3 0.500672 13.623972
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120299 3.273515
2 0.466870 12.704168
3 0.500658 13.623595
Converged root to diff. 0.000014 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.760817288566045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6006 %
Double Excitation Contribution : 16.3994 %
||T1||/||T2|| : 2.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.900308 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.336358 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.090112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.182867
Printed all double excitations greater than 0.080992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8976 %
Double Excitation Contribution : 40.1024 %
||T1||/||T2|| : 1.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.292899 |
| 1 3 | 2 1 | 26 | | 0.679279 |
| 1 3 | 3 1 | 27 | | 0.202932 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.532321 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.233561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.154787
Printed all double excitations greater than 0.126653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.4584 %
Double Excitation Contribution : 60.5416 %
||T1||/||T2|| : 0.8073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.168292 |
| 1 3 | 2 1 | 26 | | 0.567151 |
| 1 3 | 6 1 | 30 | | -0.163784 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.723680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.125632
Printed all double excitations greater than 0.155617
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120492 3.278764
2 0.467204 12.713265
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120491 3.278715
2 0.467201 12.713197
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.794273774809085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6716 %
Double Excitation Contribution : 16.3284 %
||T1||/||T2|| : 2.2637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.900711 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.335425 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.089997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.182944
Printed all double excitations greater than 0.080817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7283 %
Double Excitation Contribution : 39.2717 %
||T1||/||T2|| : 1.2435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.290593 |
| 1 3 | 2 1 | 26 | | 0.685771 |
| 1 3 | 3 1 | 27 | | 0.204905 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.524849 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.233351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.155857
Printed all double excitations greater than 0.125334
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122239 3.326294
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122231 3.326088
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.139243703992008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2680 %
Double Excitation Contribution : 15.7320 %
||T1||/||T2|| : 2.3144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.904096 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.327565 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.089014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.183595
Printed all double excitations greater than 0.079327
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.506670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1100569644 2.9948023436
2 0.4292438385 11.6803190105
3 0.4755210455 12.9395858701
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.151418230875436
@@ 3 2 -459.832231356740124
@@ 3 3 -459.785954149746601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1964 %
Double Excitation Contribution (+/-): 0.1603 % / 3.6434 %
||T1||/||T2|| : 5.0290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.962872 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.155843 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.046871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.6703 %
Double Excitation Contribution (+/-): 1.8880 % / 44.4417 %
||T1||/||T2|| : 1.0763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.430756 |
| 1 3 | 2 1 | 26 | | 0.484280 |
| 1 3 | 3 1 | 27 | | 0.271664 |
| 1 3 | 6 1 | 30 | | 0.168443 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.618582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.146520
Printed all double excitations greater than 0.136132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3067 %
Double Excitation Contribution (+/-): 0.2742 % / 7.4191 %
||T1||/||T2|| : 3.4638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.845438 |
| 1 3 | 3 1 | 27 | | 0.378173 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.230163 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.073265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192153
Printed all double excitations greater than 0.055474
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110198 2.998634
2 0.429947 11.699440
3 0.475728 12.945214
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110197 2.998621
2 0.429943 11.699331
3 0.475728 12.945205
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.785747656773538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2144 %
Double Excitation Contribution (+/-): 0.1599 % / 3.6258 %
||T1||/||T2|| : 5.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.962983 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.155350 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.046813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.1661 %
Double Excitation Contribution (+/-): 1.8761 % / 43.9578 %
||T1||/||T2|| : 1.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.428490 |
| 1 3 | 2 1 | 26 | | 0.490471 |
| 1 3 | 3 1 | 27 | | 0.273902 |
| 1 3 | 6 1 | 30 | | 0.166894 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.614867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.147195
Printed all double excitations greater than 0.135401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1291 %
Double Excitation Contribution (+/-): 0.2699 % / 7.6010 %
||T1||/||T2|| : 3.4213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.844006 |
| 1 3 | 3 1 | 27 | | 0.377898 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.234119 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.072009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.191968
Printed all double excitations greater than 0.056110
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110395 3.004002
2 0.430929 11.726176
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110393 3.003953
2 0.430916 11.725824
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.830559061077508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2393 %
Double Excitation Contribution (+/-): 0.1592 % / 3.6016 %
||T1||/||T2|| : 5.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963135 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.154688 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.046717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196203
Printed all double excitations greater than 0.038785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.8899 %
Double Excitation Contribution (+/-): 1.8588 % / 43.2513 %
||T1||/||T2|| : 1.1031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.425219 |
| 1 3 | 2 1 | 26 | | 0.499420 |
| 1 3 | 3 1 | 27 | | 0.276951 |
| 1 3 | 6 1 | 30 | | 0.164593 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.609424 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.134345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.148175
Printed all double excitations greater than 0.134328
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.110393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111632 3.037672
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111631 3.037645
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.149843809505910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3822 %
Double Excitation Contribution (+/-): 0.1555 % / 3.4623 %
||T1||/||T2|| : 5.1615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.964001 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.150809 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.046168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196349
Printed all double excitations greater than 0.038041
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.597813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4838719357 13.1668251521
2 0.5866559501 15.9637204561
3 0.5876787342 15.9915518287
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.777603259537159
@@ 4 2 -459.674819245227013
@@ 4 3 -459.673796461072470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3107 %
Double Excitation Contribution : 99.6893 %
||T1||/||T2|| : 0.0558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.026122 |
| 2 3 | 2 1 | 20 | | 0.027446 |
| 3 2 | 1 1 | 9 | | -0.026122 |
| 3 2 | 2 1 | 10 | | 0.027446 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.948418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.011147
Printed all double excitations greater than 0.199689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3836 %
Double Excitation Contribution : 6.6164 %
||T1||/||T2|| : 3.7568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.676332 |
| 3 2 | 1 1 | 9 | | 0.676332 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057764 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.082993 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.082993 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193270
Printed all double excitations greater than 0.051445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7070 %
Double Excitation Contribution : 6.2930 %
||T1||/||T2|| : 3.8588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.674637 |
| 3 2 | 1 1 | 9 | | 0.674637 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.082033 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.082033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.193605
Printed all double excitations greater than 0.050172
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484514 13.184305
2 0.586666 15.964003
3 0.587687 15.991768
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.673788520903486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3139 %
Double Excitation Contribution : 99.6861 %
||T1||/||T2|| : 0.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.026367 |
| 2 3 | 2 1 | 20 | | 0.027504 |
| 3 2 | 1 1 | 9 | | -0.026367 |
| 3 2 | 2 1 | 10 | | 0.027504 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.948261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.011206
Printed all double excitations greater than 0.199686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3885 %
Double Excitation Contribution : 6.6115 %
||T1||/||T2|| : 3.7583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.676348 |
| 3 2 | 1 1 | 9 | | 0.676348 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057733 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.082942 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.082942 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193275
Printed all double excitations greater than 0.051426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7126 %
Double Excitation Contribution : 6.2874 %
||T1||/||T2|| : 3.8607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.674651 |
| 3 2 | 1 1 | 9 | | 0.674651 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.081961 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | 0.081961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.193611
Printed all double excitations greater than 0.050149
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484578 13.186046
2 0.586667 15.964010
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.674808603726206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3142 %
Double Excitation Contribution : 99.6858 %
||T1||/||T2|| : 0.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.026391 |
| 2 3 | 2 1 | 20 | | 0.027501 |
| 3 2 | 1 1 | 9 | | -0.026391 |
| 3 2 | 2 1 | 10 | | 0.027501 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.948260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.011210
Printed all double excitations greater than 0.199686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3884 %
Double Excitation Contribution : 6.6116 %
||T1||/||T2|| : 3.7583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.676347 |
| 3 2 | 1 1 | 9 | | 0.676347 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057733 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.082942 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.082942 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193275
Printed all double excitations greater than 0.051426
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490607 13.350093
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.490607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490271 13.340963
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.490271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490290 13.341475
Converged root to diff. -0.000019 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.771185013481215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3528 %
Double Excitation Contribution : 99.6472 %
||T1||/||T2|| : 0.0595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.028790 |
| 2 3 | 2 1 | 20 | | 0.028521 |
| 3 2 | 1 1 | 9 | | -0.028790 |
| 3 2 | 2 1 | 10 | | 0.028521 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.946874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.011880
Printed all double excitations greater than 0.199647
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.592011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4317199369 11.7476970741
2 0.5684960037 15.4695631793
3 0.5900030467 16.0547995900
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.829755258387308
@@ 4 2 -459.692979191557413
@@ 4 3 -459.671472148544524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6092 %
Double Excitation Contribution (+/-): 0.2313 % / 99.1595 %
||T1||/||T2|| : 0.0783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.035325 |
| 2 3 | 2 1 | 20 | | -0.037978 |
| 3 2 | 1 1 | 9 | | -0.035325 |
| 3 2 | 2 1 | 10 | | 0.037978 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.946661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.015610
Printed all double excitations greater than 0.199390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3915 %
Double Excitation Contribution (+/-): 0.2642 % / 1.3443 %
||T1||/||T2|| : 7.8211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.690775 |
| 3 2 | 1 1 | 9 | | 0.690775 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.042250 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.042250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0595 %
Double Excitation Contribution (+/-): 0.2948 % / 1.6457 %
||T1||/||T2|| : 7.1087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.691441 |
| 3 2 | 1 1 | 9 | | 0.691441 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.028151 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.043542 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.043542 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.028151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027860
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431851 11.751258
2 0.568493 15.469479
3 0.590000 16.054712
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.671475358338228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6100 %
Double Excitation Contribution (+/-): 0.2314 % / 99.1586 %
||T1||/||T2|| : 0.0783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.035385 |
| 2 3 | 2 1 | 20 | | -0.037974 |
| 3 2 | 1 1 | 9 | | -0.035385 |
| 3 2 | 2 1 | 10 | | 0.037974 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.946638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.015621
Printed all double excitations greater than 0.199389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3915 %
Double Excitation Contribution (+/-): 0.2642 % / 1.3443 %
||T1||/||T2|| : 7.8211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.690775 |
| 3 2 | 1 1 | 9 | | 0.690775 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.042250 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.042250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0595 %
Double Excitation Contribution (+/-): 0.2948 % / 1.6457 %
||T1||/||T2|| : 7.1087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.691441 |
| 3 2 | 1 1 | 9 | | 0.691441 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.028151 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.043542 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.043542 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.028151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027860
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433238 11.789002
2 0.568503 15.469755
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.692972149923833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6227 %
Double Excitation Contribution (+/-): 0.2326 % / 99.1448 %
||T1||/||T2|| : 0.0792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.035962 |
| 2 3 | 2 1 | 20 | | -0.038240 |
| 3 2 | 1 1 | 9 | | -0.035962 |
| 3 2 | 2 1 | 10 | | 0.038240 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.946274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.015782
Printed all double excitations greater than 0.199376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3950 %
Double Excitation Contribution (+/-): 0.2634 % / 1.3416 %
||T1||/||T2|| : 7.8297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.690786 |
| 3 2 | 1 1 | 9 | | 0.690786 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.042177 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.042177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025338
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441147 12.004208
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440720 11.992598
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440743 11.993224
Converged root to diff. -0.000023 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.820732310646122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7044 %
Double Excitation Contribution (+/-): 0.2383 % / 99.0573 %
||T1||/||T2|| : 0.0842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.039727 |
| 2 3 | 2 1 | 20 | | -0.039684 |
| 3 2 | 1 1 | 9 | | -0.039727 |
| 3 2 | 2 1 | 10 | | 0.039684 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.944301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.016785
Printed all double excitations greater than 0.199294
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0146198832
Total MP2 energy: -460.2272371551
Total CC2 energy: -460.2287524239
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3182413 | 8.65979 | 69845.897 | 96.86 |
| ^1A1 | 2 | 0.5799605 | 15.78153 | 127286.625 | 95.93 |
| ^1A1 | 3 | 0.6258809 | 17.03109 | 137364.983 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1324785 | 3.60492 | 29075.670 | 99.57 |
| ^3A1 | 2 | 0.5358726 | 14.58183 | 117610.433 | 99.30 |
| ^3A1 | 3 | 0.5444300 | 14.81469 | 119488.574 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1396728 | 3.80069 | 30654.627 | 94.33 |
| ^1B1 | 2 | 0.4814498 | 13.10092 | 105666.014 | 93.94 |
| ^1B1 | 3 | 0.5382389 | 14.64622 | 118129.773 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1224765 | 3.33275 | 26880.478 | 98.67 |
| ^3B1 | 2 | 0.4689483 | 12.76073 | 102922.257 | 98.20 |
| ^3B1 | 3 | 0.5213138 | 14.18567 | 114415.143 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1396728 | 3.80069 | 30654.627 | 94.33 |
| ^1B2 | 2 | 0.4814498 | 13.10092 | 105666.014 | 93.94 |
| ^1B2 | 3 | 0.5382389 | 14.64622 | 118129.773 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1224765 | 3.33275 | 26880.478 | 98.67 |
| ^3B2 | 2 | 0.4689483 | 12.76073 | 102922.257 | 98.20 |
| ^3B2 | 3 | 0.5213138 | 14.18567 | 114415.143 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5934230 | 16.14786 | 130241.304 | 96.70 |
| ^1A2 | 2 | 0.5951038 | 16.19360 | 130610.196 | 96.81 |
| ^1A2 | 3 | 0.6620713 | 18.01588 | 145307.856 | 96.93 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5733930 | 15.60282 | 125845.217 | 99.06 |
| ^3A2 | 2 | 0.5971753 | 16.24997 | 131064.821 | 98.92 |
| ^3A2 | 3 | 0.6347221 | 17.27167 | 139305.408 | 99.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9105110994
2 ^1A1 -459.6487918830
3 ^1A1 -459.6028715057
1 ^3A1 -460.0962739233
2 ^3A1 -459.6928798590
3 ^3A1 -459.6843224182
1 ^1B1 -460.0890796633
2 ^1B1 -459.7473026331
3 ^1B1 -459.6905135689
1 ^3B1 -460.1062759529
2 ^3B1 -459.7598041129
3 ^3B1 -459.7074386703
1 ^1B2 -460.0890796633
2 ^1B2 -459.7473026331
3 ^1B2 -459.6905135689
1 ^3B2 -460.1062759529
2 ^3B2 -459.7598041129
3 ^3B2 -459.7074386703
1 ^1A2 -459.6353293746
2 ^1A2 -459.6336485789
3 ^1A2 -459.5666811097
1 ^3A2 -459.6553594200
2 ^3A2 -459.6315771546
3 ^3A2 -459.5940302759
Total SCF energy: -460.0146198832
Total RSTAR energy: -460.2287524239
Total CCSD energy: -460.2514464209
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3160323 | 8.59968 | 69361.064 | 92.80 |
| ^1A1 | 2 | 0.5236256 | 14.24858 | 114922.530 | 50.13 |
| ^1A1 | 3 | 0.5667771 | 15.42279 | 124393.189 | 81.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1346559 | 3.66417 | 29553.557 | 99.41 |
| ^3A1 | 2 | 0.5335096 | 14.51753 | 117091.822 | 97.92 |
| ^3A1 | 3 | 0.5406842 | 14.71277 | 118666.468 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1301373 | 3.54122 | 28561.839 | 87.54 |
| ^1B1 | 2 | 0.4800384 | 13.06251 | 105356.245 | 86.31 |
| ^1B1 | 3 | 0.5368472 | 14.60835 | 117824.334 | 94.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1171827 | 3.18870 | 25718.638 | 97.17 |
| ^3B1 | 2 | 0.4618561 | 12.56774 | 101365.695 | 90.98 |
| ^3B1 | 3 | 0.5066699 | 13.78719 | 111201.199 | 54.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1301373 | 3.54122 | 28561.839 | 87.54 |
| ^1B2 | 2 | 0.4800384 | 13.06251 | 105356.245 | 86.31 |
| ^1B2 | 3 | 0.5368472 | 14.60835 | 117824.334 | 94.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1171830 | 3.18871 | 25718.704 | 97.17 |
| ^3B2 | 2 | 0.4618560 | 12.56774 | 101365.679 | 90.98 |
| ^3B2 | 3 | 0.5066702 | 13.78720 | 111201.255 | 54.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5873177 | 15.98173 | 128901.328 | 88.09 |
| ^1A2 | 2 | 0.5897135 | 16.04692 | 129427.150 | 95.07 |
| ^1A2 | 3 | 0.5978132 | 16.26732 | 131204.832 | 20.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5437655 | 14.79661 | 119342.729 | 6.67 |
| ^3A2 | 2 | 0.5700497 | 15.51184 | 125111.443 | 98.76 |
| ^3A2 | 3 | 0.5920112 | 16.10945 | 129931.448 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9354141583
2 ^1A1 -459.7278208400
3 ^1A1 -459.6846693429
1 ^3A1 -460.1167905068
2 ^3A1 -459.7179368196
3 ^3A1 -459.7107622067
1 ^1B1 -460.1213091069
2 ^1B1 -459.7714080426
3 ^1B1 -459.7145992479
1 ^3B1 -460.1342636822
2 ^3B1 -459.7895903287
3 ^3B1 -459.7447764737
1 ^1B2 -460.1213091069
2 ^1B2 -459.7714080426
3 ^1B2 -459.7145992479
1 ^3B2 -460.1342633823
2 ^3B2 -459.7895904008
3 ^3B2 -459.7447762172
1 ^1A2 -459.6641287507
2 ^1A2 -459.6617329286
3 ^1A2 -459.6536332133
1 ^3A2 -459.7076809331
2 ^3A2 -459.6813967352
3 ^3A2 -459.6594351801
Total SCF energy: -460.0146198832
Total RSTAR energy: -460.2514464209
Total CC3 energy: -460.2614751953
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3100544 | 8.43701 | 68049.080 | 91.25 |
| ^1A1 | 2 | 0.4789807 | 13.03373 | 105124.120 | 33.25 |
| ^1A1 | 3 | 0.5491888 | 14.94419 | 120533.016 | 52.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1370771 | 3.73006 | 30084.954 | 99.35 |
| ^3A1 | 2 | 0.5272848 | 14.34815 | 115725.635 | 95.32 |
| ^3A1 | 3 | 0.5386539 | 14.65752 | 118220.876 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1222315 | 3.32609 | 26826.711 | 84.27 |
| ^1B1 | 2 | 0.4672014 | 12.71320 | 102538.859 | 60.73 |
| ^1B1 | 3 | 0.5006579 | 13.62359 | 109881.709 | 39.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1116314 | 3.03764 | 24500.257 | 96.38 |
| ^3B1 | 2 | 0.4309161 | 11.72582 | 94575.159 | 54.89 |
| ^3B1 | 3 | 0.4757275 | 12.94520 | 104410.125 | 92.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1222315 | 3.32609 | 26826.711 | 84.27 |
| ^1B2 | 2 | 0.4672014 | 12.71320 | 102538.859 | 60.73 |
| ^1B2 | 3 | 0.5006579 | 13.62359 | 109881.709 | 39.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1116314 | 3.03764 | 24500.257 | 96.38 |
| ^3B2 | 2 | 0.4309161 | 11.72582 | 94575.159 | 54.89 |
| ^3B2 | 3 | 0.4757275 | 12.94520 | 104410.125 | 92.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4902902 | 13.34147 | 107606.256 | 0.35 |
| ^1A2 | 2 | 0.5866666 | 15.96401 | 128758.433 | 93.39 |
| ^1A2 | 3 | 0.5876867 | 15.99177 | 128982.315 | 93.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4407429 | 11.99322 | 96731.881 | 0.70 |
| ^3A2 | 2 | 0.5685030 | 15.46975 | 124771.995 | 98.39 |
| ^3A2 | 3 | 0.5899998 | 16.05471 | 129489.996 | 98.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9514207697
2 ^1A1 -459.7824944584
3 ^1A1 -459.7122863599
1 ^3A1 -460.1243980593
2 ^3A1 -459.7341903987
3 ^3A1 -459.7228212459
1 ^1B1 -460.1392437040
2 ^1B1 -459.7942737748
3 ^1B1 -459.7608172886
1 ^3B1 -460.1498438095
2 ^3B1 -459.8305590611
3 ^3B1 -459.7857476582
1 ^1B2 -460.1392437040
2 ^1B2 -459.7942737748
3 ^1B2 -459.7608172886
1 ^3B2 -460.1498438095
2 ^3B2 -459.8305590611
3 ^3B2 -459.7857476568
1 ^1A2 -459.7711850135
2 ^1A2 -459.6748086037
3 ^1A2 -459.6737885209
1 ^3A2 -459.8207323106
2 ^3A2 -459.6929721499
3 ^3A2 -459.6714753583
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1462.644 402.099
Date and time (Linux) : Thu Jan 16 08:56:18 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 minutes 23 seconds
Total wall time used in DALTON: 6 minutes 42 seconds
Date and time (Linux) : Thu Jan 16 08:56:18 2020
Host name : nazare094.cluster
Reference in New Issue View Git Blame Copy Permalink