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************************************************************************
*************** 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 08:14:56 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
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
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
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 1.700
*******************************************************************
*********** 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-pVDZ"
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-pVDZ"
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 0.04762259 Isotope 1
1 : 0.00000000 0.00000000 -1.65237741 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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
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 -1.6523774124
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0476225876
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.792767 0.000000 1.000000 0.000000
IC 0.792767 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 637487.44 MHz ( 21.264292 cm-1)
@ Nuclear repulsion energy : 10.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
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 -0.84279342 -2.14216707 -7.14550021
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.07 seconds
Total wall time used in HERMIT: 0.04 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
-104.884703 -10.702401 -8.074881 -2.594948 -0.673588
-0.256542 -0.222224 -0.052232 -0.014629
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 08:14:56 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 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** 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
-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 -459.692328462 1.70D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.001288
@ MULPOP H 0.15; Cl -0.15;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.877595052 3.26D-01 -1.85D-01 5 2 2 0
Virial theorem: -V/T = 1.996787
@ MULPOP H -0.16; Cl 0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.887588687 8.76D-02 -9.99D-03 5 2 2 0
Virial theorem: -V/T = 1.997547
@ MULPOP H -0.15; Cl 0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.888443328 1.62D-02 -8.55D-04 5 2 2 0
Virial theorem: -V/T = 1.997391
@ MULPOP H -0.14; Cl 0.14;
-----------------------------------------------------------------------------
@ 5 -459.888481484 1.58D-03 -3.82D-05 5 2 2 0
Virial theorem: -V/T = 1.997384
@ MULPOP H -0.13; Cl 0.13;
-----------------------------------------------------------------------------
@ 6 -459.888481771 1.50D-04 -2.87D-07 5 2 2 0
Virial theorem: -V/T = 1.997389
@ MULPOP H -0.13; Cl 0.13;
-----------------------------------------------------------------------------
@ 7 -459.888481773 3.29D-05 -2.07D-09 5 2 2 0
Virial theorem: -V/T = 1.997388
@ MULPOP H -0.13; Cl 0.13;
-----------------------------------------------------------------------------
@ 8 -459.888481773 7.59D-06 -9.33D-11 5 2 2 0
Virial theorem: -V/T = 1.997388
@ MULPOP H -0.13; Cl 0.13;
-----------------------------------------------------------------------------
@ 9 -459.888481773 8.78D-07 -8.98D-12 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -459.888481773397 8.78D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.82336787 -10.56753154 -8.04083008 -1.22382047 -0.68707699
0.20966534 0.48574957 0.75052329 0.97223374 1.06960396
1.66311717 3.29977534 3.77260143
2 B1 -8.02864158 -0.48340057 0.73369127 0.87824258 1.96593224
3 B2 -8.02864158 -0.48340057 0.73369127 0.87824258 1.96593224
4 A2 0.97223374
E(LUMO) : 0.20966534 au (symmetry 1)
- E(HOMO) : -0.48340057 au (symmetry 2)
------------------------------------------
gap : 0.69306591 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.888481773397
@ Nuclear repulsion: 10.000000000000
@ Electronic energy: -469.888481773397
@ Final gradient norm: 0.000000878089
Date and time (Linux) : Thu Jan 16 08:14:56 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 0.0001 0.0011 0.0065 -0.6544 0.6849 -0.0246 1.2710
2 H :s 0.0000 0.0017 -0.0040 0.3074 -0.2981 2.3881 -0.3438
3 H :pz 0.0000 0.0006 0.0017 -0.0768 0.0425 0.0080 -0.1537
4 Cl :s -1.0000 0.0000 -0.0001 0.0061 -0.0010 0.0294 0.0314
5 Cl :s -0.0001 1.0021 -0.0097 0.0483 -0.0131 0.1710 0.2016
6 Cl :s -0.0007 0.0122 0.0034 -0.7992 -0.4246 -0.0278 0.2450
7 Cl :s -0.0003 -0.0027 -0.0009 0.1128 -0.2127 -1.8485 -1.0189
8 Cl :pz 0.0001 -0.0095 -0.9995 -0.0427 0.0326 -0.0046 -0.0753
9 Cl :pz 0.0000 -0.0020 0.0002 0.1479 -0.7457 0.2036 -0.3610
10 Cl :pz 0.0000 0.0025 0.0015 -0.0868 0.1367 0.7826 1.3776
11 Cl :dxx 0.0003 -0.0030 -0.0009 0.0064 -0.0166 0.0378 -0.1021
12 Cl :dyy 0.0003 -0.0030 -0.0009 0.0064 -0.0166 0.0378 -0.1021
13 Cl :dzz 0.0002 -0.0025 -0.0003 -0.0062 0.0319 0.0295 0.2478
Orbital 8 9 10 11 12 13
1 H :s -0.0204 -0.0000 -0.0422 1.6673 -0.6844 6.8991
2 H :s -0.1455 -0.0000 -2.2239 -0.7048 -0.7319 -3.5008
3 H :pz 0.1521 0.0000 -0.2789 -0.7935 -0.4325 2.4208
4 Cl :s -0.1218 -0.0000 -0.1972 0.0970 -0.0029 -0.2492
5 Cl :s -0.7814 -0.0000 -1.2950 0.6378 0.6210 -1.5367
6 Cl :s -1.7726 0.0000 -3.0028 1.1566 3.6906 -2.5934
7 Cl :s 2.6795 0.0000 5.8201 -1.8943 1.4631 1.6201
8 Cl :pz -0.0961 -0.0000 0.0628 -0.1160 -0.1049 0.9504
9 Cl :pz -1.2084 -0.0000 0.8281 -0.1592 -0.3912 4.5018
10 Cl :pz 1.2507 -0.0000 -1.9107 0.8093 -0.3695 -1.9500
11 Cl :dxx -0.0550 -0.5000 -0.2858 0.3101 -1.1411 -0.0051
12 Cl :dyy -0.0550 0.5000 -0.2858 0.3101 -1.1411 -0.0051
13 Cl :dzz -0.3635 -0.0000 0.0031 -0.4451 -0.9354 -1.3821
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0003 -0.0346 -0.1408 -0.2562 1.3494
2 Cl :px 1.0000 0.0025 -0.1759 0.0617 -0.1111
3 Cl :px -0.0016 -0.9701 -1.6887 0.5494 -0.6959
4 Cl :px -0.0001 -0.0168 2.0101 -0.4596 0.1483
5 Cl :dxz -0.0004 0.0213 0.1263 0.8153 0.9483
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0003 -0.0346 -0.1408 -0.2562 1.3494
2 Cl :py 1.0000 0.0025 -0.1759 0.0617 -0.1111
3 Cl :py -0.0016 -0.9701 -1.6887 0.5494 -0.6959
4 Cl :py -0.0001 -0.0168 2.0101 -0.4596 0.1483
5 Cl :dyz -0.0004 0.0213 0.1263 0.8153 0.9483
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:14:56 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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -460.0421081058531172
Iter. 1: Coupled cluster CC2 energy : -460.0421077633805567
Iter. 2: Coupled cluster CC2 energy : -460.0424644664123548
Iter. 3: Coupled cluster CC2 energy : -460.0424694958463760
Iter. 4: Coupled cluster CC2 energy : -460.0424657810335134
Iter. 5: Coupled cluster CC2 energy : -460.0424658630548151
Iter. 6: Coupled cluster CC2 energy : -460.0424659058847965
Iter. 7: Coupled cluster CC2 energy : -460.0424659032100863
CC2 energy converged to within 0.10D-07 is -460.042465903210
Final 2-norm of the CC vector function: 3.12522810D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8884817734
Total MP2 energy: -460.0421081059
Total CC2 energy: -460.0424659032
+--------------------------------------------+
! 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: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5969050648 16.2426130561
2 0.8149615888 22.1762329086
3 0.8523546379 23.1937495357
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.445560838373808
@@ 1 2 -459.227504314430973
@@ 1 3 -459.190111265285339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2169 %
Double Excitation Contribution : 2.7831 %
||T1||/||T2|| : 5.9102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.980931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.039264 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.065786 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.038064 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.045256 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.043232 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.038064 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.045256 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.043232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197197
Printed all double excitations greater than 0.033365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8925 %
Double Excitation Contribution : 2.1075 %
||T1||/||T2|| : 6.8154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.906897 |
| 2 2 | 2 2 | 45 | | -0.211247 |
| 3 3 | 2 2 | 51 | | -0.211249 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.032782 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.044429 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.037896 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.037896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7324 %
Double Excitation Contribution : 1.2676 %
||T1||/||T2|| : 8.8256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.700368 |
| 3 3 | 1 2 | 50 | | -0.700367 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.026224 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.026225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022517
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5692738803 15.4907302782
2 0.7151721535 19.4608242463
3 0.7659087107 20.8414361974
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.473192022887019
@@ 1 2 -459.327293749668058
@@ 1 3 -459.276557192480823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2287 %
Double Excitation Contribution (+/-): 0.2021 % / 0.5692 %
||T1||/||T2|| : 11.3422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.966950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.018316 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.024422 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018231 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.019143 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.021198 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.019771 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018231 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.019143 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.021198 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.019771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5450 %
Double Excitation Contribution (+/-): 0.0999 % / 0.3551 %
||T1||/||T2|| : 14.7918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.922865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.015594 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.014016 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017281 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7535 %
Double Excitation Contribution (+/-): 0.0818 % / 0.1647 %
||T1||/||T2|| : 20.1152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 35 | | 0.209881 |
| 2 2 | 1 2 | 44 | | 0.665799 |
| 3 3 | 1 2 | 50 | | 0.665794 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.010551 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010552 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.010012 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010552 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.010552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199753
Printed all double excitations greater than 0.009930
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4102104306 11.1623936352
2 0.6178941397 16.8137548362
3 0.8520771271 23.1861980808
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.632255472565078
@@ 2 2 -459.424571763518600
@@ 2 3 -459.190388776156851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9214 %
Double Excitation Contribution : 2.0786 %
||T1||/||T2|| : 6.8636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.984719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.040100 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.052959 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.031672 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.044376 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.035711 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.030031 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.030031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4564 %
Double Excitation Contribution : 1.5436 %
||T1||/||T2|| : 7.9865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.976779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.026318 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.029530 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.044790 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.029411 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.029411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9537 %
Double Excitation Contribution : 2.0463 %
||T1||/||T2|| : 6.9188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.980113 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.042776 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.037935 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.030207 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028609
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3938045861 10.7159678952
2 0.5675941043 15.4450212477
3 0.8235464024 22.4098375708
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.648661317139386
@@ 2 2 -459.474871798900097
@@ 2 3 -459.218919500796119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3565 %
Double Excitation Contribution (+/-): 0.1807 % / 0.4628 %
||T1||/||T2|| : 12.4260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.982874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.019427 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.025592 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.019484 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.021586 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.016859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6269 %
Double Excitation Contribution (+/-): 0.0832 % / 0.2900 %
||T1||/||T2|| : 16.3402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.012518 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.012820 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.014170 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.014170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4726 %
Double Excitation Contribution (+/-): 0.1284 % / 0.3991 %
||T1||/||T2|| : 13.7333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.974083 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.021440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014525
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4102104306 11.1623936352
2 0.6178941397 16.8137548362
3 0.8520771271 23.1861980808
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.632255472565078
@@ 3 2 -459.424571763518600
@@ 3 3 -459.190388776156851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9214 %
Double Excitation Contribution : 2.0786 %
||T1||/||T2|| : 6.8636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.984719 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.030031 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.035711 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.040100 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.044376 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.052959 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.031672 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.030031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4564 %
Double Excitation Contribution : 1.5436 %
||T1||/||T2|| : 7.9865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.976779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.026318 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.029411 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.029530 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.044790 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.029411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9537 %
Double Excitation Contribution : 2.0463 %
||T1||/||T2|| : 6.9188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.980113 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.037935 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.030207 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.042776 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028609
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3938045861 10.7159678952
2 0.5675941043 15.4450212477
3 0.8235464024 22.4098375708
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.648661317139386
@@ 3 2 -459.474871798900097
@@ 3 3 -459.218919500796119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3565 %
Double Excitation Contribution (+/-): 0.1807 % / 0.4628 %
||T1||/||T2|| : 12.4260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.982874 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.019427 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.021586 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.025592 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.016859 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.019484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6269 %
Double Excitation Contribution (+/-): 0.0832 % / 0.2900 %
||T1||/||T2|| : 16.3402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.012518 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.014170 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.012820 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.014170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4726 %
Double Excitation Contribution (+/-): 0.1284 % / 0.3991 %
||T1||/||T2|| : 13.7333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.974083 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.021440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014525
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8517037440 23.1760378121
2 0.8523546742 23.1937505216
3 0.9275435831 25.2397448107
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.190762159170163
@@ 4 2 -459.190111229055390
@@ 4 3 -459.114922320129267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5873 %
Double Excitation Contribution : 1.4127 %
||T1||/||T2|| : 8.3539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.698043 |
| 3 2 | 1 2 | 9 | | 0.698044 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.026158 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.026157 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.026157 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.026157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5805 %
Double Excitation Contribution : 1.4195 %
||T1||/||T2|| : 8.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699787 |
| 3 2 | 1 2 | 9 | | 0.699870 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.026206 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.026202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6635 %
Double Excitation Contribution : 1.3365 %
||T1||/||T2|| : 8.5919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.698500 |
| 3 2 | 2 2 | 10 | | -0.698507 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.027514 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.027514 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.027514 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.027514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023122
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8144958803 22.1635603372
2 0.8542910335 23.2464415408
3 0.8869785723 24.1359147156
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.227970022874615
@@ 4 2 -459.188174869668899
@@ 4 3 -459.155487330957897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6296 %
Double Excitation Contribution (+/-): 0.0908 % / 0.2796 %
||T1||/||T2|| : 16.4007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701355 |
| 3 2 | 1 2 | 9 | | 0.701354 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.012397 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.012397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199629
Printed all double excitations greater than 0.012172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5790 %
Double Excitation Contribution (+/-): 0.0888 % / 0.3322 %
||T1||/||T2|| : 15.3795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701956 |
| 3 2 | 1 2 | 9 | | -0.701955 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010108 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003448 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009128 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003448 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.003936 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.002851 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005464 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003936 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.006531 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002603 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005464 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009128 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.006531 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002603 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.004493 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008181 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.002645 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007575 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004821 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005565 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.007575 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004084 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.005995 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002971 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.005995 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.006143 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.004454 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003310 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005044 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003310 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005565 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.007575 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.005995 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003310 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004493 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006143 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008181 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004084 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.002645 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004454 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007575 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.005995 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003310 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004821 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005044 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.002971 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005369 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004306 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005254 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004926 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.009555 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.008760 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005006 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005369 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.005369 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010835 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.008761 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.007408 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.003190 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.004506 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.005006 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004656 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.005088 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.004305 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.003933 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.004305 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.005369 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004306 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009555 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.004926 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005254 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.007450 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.007408 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | 0.002645 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.003933 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.004926 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004926 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.003190 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.007597 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005123 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003658 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005565 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.007597 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.003222 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010545 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.002779 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002711 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003676 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004936 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005305 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005123 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.003698 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.003315 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.005485 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005217 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.003384 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006735 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003816 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.007597 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005123 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.002750 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004408 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005424 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.002750 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004408 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003658 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005565 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007597 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.003222 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.003698 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003315 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004936 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005305 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005123 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010545 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.002779 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005424 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002711 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006735 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003816 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.005485 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | -0.005217 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | 0.003384 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199579
Printed all double excitations greater than 0.002595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7163 %
Double Excitation Contribution (+/-): 0.0610 % / 0.2227 %
||T1||/||T2|| : 18.7483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.698240 |
| 3 2 | 2 2 | 10 | | 0.698242 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012975 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199716
Printed all double excitations greater than 0.010652
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.0424659032100863
Iter. 1: Coupled cluster CCSD energy : -460.0540342865988350
Iter. 2: Coupled cluster CCSD energy : -460.0563827413416220
Iter. 3: Coupled cluster CCSD energy : -460.0564605705324652
Iter. 4: Coupled cluster CCSD energy : -460.0564586545717702
Iter. 5: Coupled cluster CCSD energy : -460.0564562863965534
Iter. 6: Coupled cluster CCSD energy : -460.0564570749466498
Iter. 7: Coupled cluster CCSD energy : -460.0564570486703815
Iter. 8: Coupled cluster CCSD energy : -460.0564570412464036
CCSD energy converged to within 0.10D-07 is -460.056457041246
Final 2-norm of the CC vector function: 6.11758431D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8884817734
Total RSTAR energy: -460.0424659032
Total CCSD energy: -460.0564570412
+--------------------------------------------+
! 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: 2705
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 0.5891544201 16.0317072857
2 0.8053814990 21.9155454053
3 0.8470401299 23.0491344147
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.467302621097417
@@ 1 2 -459.251075542229614
@@ 1 3 -459.209416911391827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5974 %
Double Excitation Contribution : 4.4026 %
||T1||/||T2|| : 4.6598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.972995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.045480 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.081293 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.042486 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.047819 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.056295 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.042486 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.047819 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.056295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195548
Printed all double excitations greater than 0.041965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9334 %
Double Excitation Contribution : 4.0666 %
||T1||/||T2|| : 4.8570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.897461 |
| 2 2 | 2 2 | 45 | | -0.206811 |
| 3 3 | 2 2 | 51 | | -0.206811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.040903 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.064436 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.044224 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.044224 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.043023 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.042479 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.042479 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.043023 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.042479 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.042479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.195891
Printed all double excitations greater than 0.040331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4605 %
Double Excitation Contribution : 2.5395 %
||T1||/||T2|| : 6.1950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.696434 |
| 3 3 | 1 2 | 50 | | -0.696434 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.037382 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.037382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197444
Printed all double excitations greater than 0.031871
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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 0.5629091224 15.3175364043
2 0.7096600718 19.3108328711
3 0.7641408415 20.7933300298
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.493547918869979
@@ 1 2 -459.346796969486320
@@ 1 3 -459.292316199700679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8660 %
Double Excitation Contribution (+/-): 0.2072 % / 0.9268 %
||T1||/||T2|| : 9.3373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.966969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.030440 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023471 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.026422 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023471 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.026422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2291 %
Double Excitation Contribution (+/-): 0.1090 % / 0.6619 %
||T1||/||T2|| : 11.3455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.928197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.020850 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019342 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.021913 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.021913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.199228
Printed all double excitations greater than 0.017560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6127 %
Double Excitation Contribution (+/-): 0.1083 % / 0.2790 %
||T1||/||T2|| : 16.0373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 35 | | 0.199707 |
| 2 2 | 1 2 | 44 | | 0.669489 |
| 3 3 | 1 2 | 50 | | 0.669488 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.012455 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013137 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013137 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013137 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.012447
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.4073364781 11.0841894086
2 0.6140723720 16.7097592484
3 0.8426060187 22.9284761135
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.649120563135455
@@ 2 2 -459.442384669201374
@@ 2 3 -459.213851022509971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0806 %
Double Excitation Contribution : 2.9194 %
||T1||/||T2|| : 5.7666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.980407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.041547 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.063956 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036070 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.047861 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047486 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035794 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4217 %
Double Excitation Contribution : 2.5783 %
||T1||/||T2|| : 6.1470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971880 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.041366 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.061969 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034916 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.032114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0530 %
Double Excitation Contribution : 3.9470 %
||T1||/||T2|| : 4.9331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.970863 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.059594 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.054362 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196013
Printed all double excitations greater than 0.039734
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3914767620 10.6526245805
2 0.5651755842 15.3792099690
3 0.8159907345 22.2042373884
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.664980279231372
@@ 2 2 -459.491281457002003
@@ 2 3 -459.240466306741382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1724 %
Double Excitation Contribution (+/-): 0.1777 % / 0.6500 %
||T1||/||T2|| : 10.9466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.982080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.020656 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.030562 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.019107 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.023965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4384 %
Double Excitation Contribution (+/-): 0.0831 % / 0.4785 %
||T1||/||T2|| : 13.3059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.015809 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017033 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018174 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0491 %
Double Excitation Contribution (+/-): 0.1430 % / 0.8079 %
||T1||/||T2|| : 10.2063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.973702 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019502
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.4073364781 11.0841894086
2 0.6140723720 16.7097592484
3 0.8426060187 22.9284761135
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.649120563135455
@@ 3 2 -459.442384669201374
@@ 3 3 -459.213851022510028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0806 %
Double Excitation Contribution : 2.9194 %
||T1||/||T2|| : 5.7666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.980407 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035794 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047486 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.041547 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.047861 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.063956 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036070 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4217 %
Double Excitation Contribution : 2.5783 %
||T1||/||T2|| : 6.1470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971880 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034916 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.041366 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.061969 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.032114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0530 %
Double Excitation Contribution : 3.9470 %
||T1||/||T2|| : 4.9331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.970863 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.054362 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044113 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.059594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196013
Printed all double excitations greater than 0.039734
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3914767620 10.6526245805
2 0.5651755842 15.3792099690
3 0.8159907345 22.2042373884
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.664980279231372
@@ 3 2 -459.491281457002060
@@ 3 3 -459.240466306741439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1724 %
Double Excitation Contribution (+/-): 0.1777 % / 0.6500 %
||T1||/||T2|| : 10.9466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.982080 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.020656 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.023965 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.030562 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.019107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4384 %
Double Excitation Contribution (+/-): 0.0831 % / 0.4785 %
||T1||/||T2|| : 13.3059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.015809 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018174 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017033 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0491 %
Double Excitation Contribution (+/-): 0.1430 % / 0.8079 %
||T1||/||T2|| : 10.2063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.973702 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.032458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019502
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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 0.8452227036 22.9996797320
2 0.8470399667 23.0491299738
3 0.9220200527 25.0894419043
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.211234337596750
@@ 4 2 -459.209417074592352
@@ 4 3 -459.134436988508980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1742 %
Double Excitation Contribution : 2.8258 %
||T1||/||T2|| : 5.8642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693848 |
| 3 2 | 1 2 | 9 | | 0.693848 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022403 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012147 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012147 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.019551 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008442 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022403 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.019551 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008442 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.015980 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032280 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032280 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009104 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019768 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019768 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015954 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011120 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011743 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032280 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019768 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015954 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.015980 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009104 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011120 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032280 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019768 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011743 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.032313 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016403 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011306 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.026616 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007406 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014483 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.032313 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.032313 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014483 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016403 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008142 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016403 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011306 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011306 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.032313 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016403 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011306 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.026616 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007406 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008142 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.026616 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.026616 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007406 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007406 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023346 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017454 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023346 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.021616 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010766 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006900 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.014598 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007006 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007522 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013043 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017454 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.021616 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006891 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.006833 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006982 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.014598 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023346 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017454 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023346 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.021616 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007522 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013043 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017454 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.021616 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010766 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006900 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.014598 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006891 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.006833 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006982 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.014598 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.006724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1532 %
Double Excitation Contribution : 2.8468 %
||T1||/||T2|| : 5.8418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695335 |
| 3 2 | 1 2 | 9 | | 0.695335 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.037323 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.037323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4854 %
Double Excitation Contribution : 2.5146 %
||T1||/||T2|| : 6.2264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695309 |
| 3 2 | 2 2 | 10 | | -0.695310 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.034502 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.034502 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.034502 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.034502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197469
Printed all double excitations greater than 0.031715
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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 0.8105601839 22.0564645898
2 0.8464777463 23.0338311806
3 0.8834637888 24.0402725923
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.245896857332809
@@ 4 2 -459.209979294914149
@@ 4 3 -459.172993252458411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3702 %
Double Excitation Contribution (+/-): 0.0967 % / 0.5331 %
||T1||/||T2|| : 12.5612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700810 |
| 3 2 | 1 2 | 9 | | 0.700810 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.016163 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.016163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.015872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1158 %
Double Excitation Contribution (+/-): 0.1300 % / 0.7542 %
||T1||/||T2|| : 10.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701436 |
| 3 2 | 1 2 | 9 | | -0.701436 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.021669 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.021669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4855 %
Double Excitation Contribution (+/-): 0.0679 % / 0.4466 %
||T1||/||T2|| : 13.9052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.698320 |
| 3 2 | 2 2 | 10 | | 0.698320 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017874 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014346
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.0564570412464036
Iter. 1: Coupled cluster CC3 energy : -460.0585730279390191
Iter. 2: Coupled cluster CC3 energy : -460.0587047462582291
Iter. 3: Coupled cluster CC3 energy : -460.0587267309958861
Iter. 4: Coupled cluster CC3 energy : -460.0587265954391682
Iter. 5: Coupled cluster CC3 energy : -460.0587265767795770
Iter. 6: Coupled cluster CC3 energy : -460.0587265455195620
Iter. 7: Coupled cluster CC3 energy : -460.0587265250230189
Iter. 8: Coupled cluster CC3 energy : -460.0587265248999529
CC3 energy converged to within 0.10D-07 is -460.058726524900
Final 2-norm of the CC vector function: 7.13039994D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8884817734
Total RSTAR energy: -460.0564570412
Total CC3 energy: -460.0587265249
+--------------------------------------------+
! 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: 2705
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= 0.847040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5879560008 15.9990966353
2 0.8039515087 21.8766333907
3 0.8447456007 22.9866971004
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.470770524136356
@@ 1 2 -459.254775016154213
@@ 1 3 -459.213980924198836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9989 %
Double Excitation Contribution : 5.0011 %
||T1||/||T2|| : 4.3584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048271 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086409 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.052270 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060287 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.052270 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.194935
Printed all double excitations greater than 0.044726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5772 %
Double Excitation Contribution : 4.4228 %
||T1||/||T2|| : 4.6487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.894934 |
| 2 2 | 2 2 | 45 | | -0.205921 |
| 3 3 | 2 2 | 51 | | -0.205921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.042323 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.067515 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.045794 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.045794 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.044709 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.044243 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.044243 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.044709 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.044243 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.044243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0271 %
Double Excitation Contribution : 2.9729 %
||T1||/||T2|| : 5.7129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.694773 |
| 3 3 | 1 2 | 50 | | -0.694773 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.051549 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.051549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034484
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= 0.844746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587956 15.999106
2 0.803953 21.876669
3 0.844748 22.986751
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.213978933729322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9989 %
Double Excitation Contribution : 5.0011 %
||T1||/||T2|| : 4.3584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048271 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086409 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.052270 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060287 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.052270 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.194935
Printed all double excitations greater than 0.044726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5772 %
Double Excitation Contribution : 4.4228 %
||T1||/||T2|| : 4.6487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.894934 |
| 2 2 | 2 2 | 45 | | -0.205921 |
| 3 3 | 2 2 | 51 | | -0.205921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.042323 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.067515 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.045794 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.045794 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.044709 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.044243 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.044243 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.044709 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.044243 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.044243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0271 %
Double Excitation Contribution : 2.9729 %
||T1||/||T2|| : 5.7129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.694773 |
| 3 3 | 1 2 | 50 | | -0.694773 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.051549 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.051549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034484
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= 0.803953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587983 15.999820
2 0.803982 21.877458
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.254744711763919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0073 %
Double Excitation Contribution : 4.9927 %
||T1||/||T2|| : 4.3622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048229 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086334 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.052202 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060234 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.052202 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194943
Printed all double excitations greater than 0.044689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5812 %
Double Excitation Contribution : 4.4188 %
||T1||/||T2|| : 4.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.894955 |
| 2 2 | 2 2 | 45 | | -0.205924 |
| 3 3 | 2 2 | 51 | | -0.205924 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.042300 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.067483 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.045773 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.045773 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.044687 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.044226 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.044226 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.044687 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.044226 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.044226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042042
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588100 16.003024
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588100 16.003024
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.470626196849253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0522 %
Double Excitation Contribution : 4.9478 %
||T1||/||T2|| : 4.3830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.970160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048033 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086017 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.051869 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.059959 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.051869 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.059959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194989
Printed all double excitations greater than 0.044487
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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= 0.764141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5620854580 15.2951233566
2 0.7087424049 19.2858618856
3 0.7626519990 20.7528165640
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.496641066896984
@@ 1 2 -459.349984119999590
@@ 1 3 -459.296074525875497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7299 %
Double Excitation Contribution (+/-): 0.2306 % / 1.0395 %
||T1||/||T2|| : 8.8165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.966193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.032383 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.025405 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028231 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.025405 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1701 %
Double Excitation Contribution (+/-): 0.1157 % / 0.7142 %
||T1||/||T2|| : 10.9317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.927116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.021595 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.020112 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022563 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5909 %
Double Excitation Contribution (+/-): 0.1133 % / 0.2958 %
||T1||/||T2|| : 15.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.669458 |
| 3 3 | 1 2 | 50 | | 0.669458 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013355 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013355 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013355 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.199590
Printed all double excitations greater than 0.012793
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= 0.762652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562085 15.295104
2 0.708743 19.285868
3 0.762653 20.752836
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 -459.296073829800378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7299 %
Double Excitation Contribution (+/-): 0.2306 % / 1.0395 %
||T1||/||T2|| : 8.8165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.966193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.032383 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.025405 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028231 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.025405 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1701 %
Double Excitation Contribution (+/-): 0.1157 % / 0.7142 %
||T1||/||T2|| : 10.9317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.927117 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.021595 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.020112 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022563 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5909 %
Double Excitation Contribution (+/-): 0.1133 % / 0.2958 %
||T1||/||T2|| : 15.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.669458 |
| 3 3 | 1 2 | 50 | | 0.669458 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013355 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013355 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013355 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.199590
Printed all double excitations greater than 0.012793
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= 0.708743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562106 15.295677
2 0.708771 19.286635
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.349955711545022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7321 %
Double Excitation Contribution (+/-): 0.2301 % / 1.0378 %
||T1||/||T2|| : 8.8244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.966209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.032354 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.025372 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028206 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.025372 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1711 %
Double Excitation Contribution (+/-): 0.1155 % / 0.7134 %
||T1||/||T2|| : 10.9381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.927123 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.021584 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.020100 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022551 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018209
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562169 15.297384
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.496557980522539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7388 %
Double Excitation Contribution (+/-): 0.2290 % / 1.0322 %
||T1||/||T2|| : 8.8482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.966250 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.032266 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.025270 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028122 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.025270 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022461
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.842606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4062399444 11.0543512078
2 0.6120566825 16.6549095461
3 0.8411570673 22.8890481387
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.652486580524226
@@ 2 2 -459.446669842388530
@@ 2 3 -459.217569457618765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7637 %
Double Excitation Contribution : 3.2363 %
||T1||/||T2|| : 5.4680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.978686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044652 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.067617 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038031 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.051638 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.050792 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.036552 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.036552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2540 %
Double Excitation Contribution : 2.7460 %
||T1||/||T2|| : 5.9512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042675 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064837 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.035449 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.035449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6541 %
Double Excitation Contribution : 4.3459 %
||T1||/||T2|| : 4.6915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.968580 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062809 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.056021 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
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= 0.841157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406240 11.054364
2 0.612058 16.654943
3 0.841158 22.889068
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.217568730594053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7637 %
Double Excitation Contribution : 3.2363 %
||T1||/||T2|| : 5.4680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.978686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044652 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.067617 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038031 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.051638 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.050792 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.036552 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.036552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2540 %
Double Excitation Contribution : 2.7460 %
||T1||/||T2|| : 5.9512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042675 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064837 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.035449 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.035449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6541 %
Double Excitation Contribution : 4.3459 %
||T1||/||T2|| : 4.6915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.968580 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062809 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.056021 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
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= 0.612058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406359 11.057587
2 0.612253 16.660252
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= 0.612253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406359 11.057585
2 0.612253 16.660248
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.446473643771242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7882 %
Double Excitation Contribution : 3.2118 %
||T1||/||T2|| : 5.4896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.978817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044439 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.067318 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037891 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.051324 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.050542 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.036495 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.036495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196762
Printed all double excitations greater than 0.035843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2655 %
Double Excitation Contribution : 2.7345 %
||T1||/||T2|| : 5.9641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971171 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042592 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064655 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.035414 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.035414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.033072
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406456 11.060225
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.652270727793166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8070 %
Double Excitation Contribution : 3.1930 %
||T1||/||T2|| : 5.5062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.978917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044277 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.067088 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037790 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.051085 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.050346 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.036448 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.036448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035738
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.815991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3905615666 10.6277208461
2 0.5636263079 15.3370520156
3 0.8148163299 22.1722802148
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.668164958312559
@@ 2 2 -459.495100216982394
@@ 2 3 -459.243910194951525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0823 %
Double Excitation Contribution (+/-): 0.1977 % / 0.7201 %
||T1||/||T2|| : 10.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.981448 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022200 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032399 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020760 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.025823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4009 %
Double Excitation Contribution (+/-): 0.0885 % / 0.5105 %
||T1||/||T2|| : 12.8811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016078 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017683 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018447 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9389 %
Double Excitation Contribution (+/-): 0.1541 % / 0.9070 %
||T1||/||T2|| : 9.6562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.972885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.022263 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.022429 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020602
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= 0.814816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390561 10.627716
2 0.563627 15.337069
3 0.814816 22.172282
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.243910124674301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0823 %
Double Excitation Contribution (+/-): 0.1977 % / 0.7201 %
||T1||/||T2|| : 10.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.981449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022200 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032399 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020760 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.025823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4009 %
Double Excitation Contribution (+/-): 0.0885 % / 0.5105 %
||T1||/||T2|| : 12.8811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016078 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017683 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018447 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9389 %
Double Excitation Contribution (+/-): 0.1541 % / 0.9070 %
||T1||/||T2|| : 9.6562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.972885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.022263 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.022429 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020602
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= 0.563627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390677 10.630869
2 0.563811 15.342076
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= 0.563811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390677 10.630870
2 0.563811 15.342073
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.494915691211645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0897 %
Double Excitation Contribution (+/-): 0.1960 % / 0.7142 %
||T1||/||T2|| : 10.4335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.981500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022086 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032240 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020606 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.025659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4039 %
Double Excitation Contribution (+/-): 0.0881 % / 0.5081 %
||T1||/||T2|| : 12.9130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016058 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017636 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018428 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015442
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390751 10.632866
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.667975873826833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0940 %
Double Excitation Contribution (+/-): 0.1950 % / 0.7110 %
||T1||/||T2|| : 10.4583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.981531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022019 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032154 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020526 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.025573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019037
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.842606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4062399444 11.0543512078
2 0.6120566825 16.6549095461
3 0.8411570673 22.8890481387
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.652486580524226
@@ 3 2 -459.446669842388530
@@ 3 3 -459.217569457618765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7637 %
Double Excitation Contribution : 3.2363 %
||T1||/||T2|| : 5.4680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.978686 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.036552 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.050792 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044652 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.051638 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.067617 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038031 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.036552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2540 %
Double Excitation Contribution : 2.7460 %
||T1||/||T2|| : 5.9512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971115 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.035449 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042675 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064837 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.035449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6541 %
Double Excitation Contribution : 4.3459 %
||T1||/||T2|| : 4.6915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.968580 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.056021 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044958 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
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= 0.841157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406240 11.054364
2 0.612058 16.654943
3 0.841158 22.889068
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.217568730594053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7637 %
Double Excitation Contribution : 3.2363 %
||T1||/||T2|| : 5.4680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.978686 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.036552 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.050792 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044652 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.051638 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.067617 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038031 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.036552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2540 %
Double Excitation Contribution : 2.7460 %
||T1||/||T2|| : 5.9512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971115 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.035449 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042675 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064837 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.035449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6541 %
Double Excitation Contribution : 4.3459 %
||T1||/||T2|| : 4.6915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.968580 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.056021 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044958 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
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= 0.612058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406359 11.057587
2 0.612253 16.660252
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= 0.612253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406359 11.057585
2 0.612253 16.660248
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.446473643771242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7882 %
Double Excitation Contribution : 3.2118 %
||T1||/||T2|| : 5.4896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.978817 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.036495 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.050542 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044439 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.051324 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.067318 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037891 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.036495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196762
Printed all double excitations greater than 0.035843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2655 %
Double Excitation Contribution : 2.7345 %
||T1||/||T2|| : 5.9641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971171 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.035414 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042592 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064655 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.035414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.033072
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406456 11.060225
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.652270727793166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8070 %
Double Excitation Contribution : 3.1930 %
||T1||/||T2|| : 5.5062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.978917 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.036448 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.050346 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044277 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.051085 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.067088 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037790 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.036448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035738
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.815991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3905615666 10.6277208461
2 0.5636263079 15.3370520156
3 0.8148163299 22.1722802148
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.668164958312559
@@ 3 2 -459.495100216982394
@@ 3 3 -459.243910194951525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0823 %
Double Excitation Contribution (+/-): 0.1977 % / 0.7201 %
||T1||/||T2|| : 10.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.981448 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022200 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.025823 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032399 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4009 %
Double Excitation Contribution (+/-): 0.0885 % / 0.5105 %
||T1||/||T2|| : 12.8811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016078 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018447 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017683 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9389 %
Double Excitation Contribution (+/-): 0.1541 % / 0.9070 %
||T1||/||T2|| : 9.6562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.972885 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.022263 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.022429 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.034076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020602
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= 0.814816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390561 10.627716
2 0.563627 15.337069
3 0.814816 22.172282
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.243910124674301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0823 %
Double Excitation Contribution (+/-): 0.1977 % / 0.7201 %
||T1||/||T2|| : 10.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.981449 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022200 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.025823 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032399 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4009 %
Double Excitation Contribution (+/-): 0.0885 % / 0.5105 %
||T1||/||T2|| : 12.8811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016078 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018447 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017683 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9389 %
Double Excitation Contribution (+/-): 0.1541 % / 0.9070 %
||T1||/||T2|| : 9.6562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.972885 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.022263 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.022429 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.034076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020602
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= 0.563627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390677 10.630869
2 0.563811 15.342076
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= 0.563811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390677 10.630870
2 0.563811 15.342073
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.494915691211645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0897 %
Double Excitation Contribution (+/-): 0.1960 % / 0.7142 %
||T1||/||T2|| : 10.4335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.981500 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022086 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.025659 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032240 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4039 %
Double Excitation Contribution (+/-): 0.0881 % / 0.5081 %
||T1||/||T2|| : 12.9130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016058 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018428 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017636 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015442
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390751 10.632866
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.667975873826833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0940 %
Double Excitation Contribution (+/-): 0.1950 % / 0.7110 %
||T1||/||T2|| : 10.4583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.981531 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022019 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.025573 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032154 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019037
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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= 0.922020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8431109621 22.9422163221
2 0.8446735353 22.9847361023
3 0.9199958791 25.0343613384
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.215615562773337
@@ 4 2 -459.214052989551874
@@ 4 3 -459.138730645777173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9964 %
Double Excitation Contribution : 3.0036 %
||T1||/||T2|| : 5.6827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693061 |
| 3 2 | 1 2 | 9 | | 0.693061 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022803 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012658 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012658 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020033 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008396 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022803 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020033 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008396 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016430 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032800 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032800 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009510 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.020120 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.020120 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016312 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011414 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011899 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032800 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.020120 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016312 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016430 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009510 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011414 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032800 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020120 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011899 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.033185 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017638 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011273 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027054 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007319 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018812 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.033185 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.033185 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018812 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017638 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008751 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017638 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011273 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011273 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.033185 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017638 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011273 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027054 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007319 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008751 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027054 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027054 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007319 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007319 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024028 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018072 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024028 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022246 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011033 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007291 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015163 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007151 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007715 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013490 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018072 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022246 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007247 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.007334 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007319 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015163 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024028 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018072 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024028 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022246 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007715 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013490 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018072 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022246 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011033 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007291 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015163 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007247 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.007334 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007319 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015163 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.006932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6937 %
Double Excitation Contribution : 3.3063 %
||T1||/||T2|| : 5.4079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693575 |
| 3 2 | 1 2 | 9 | | 0.693575 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.051978 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.051978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196666
Printed all double excitations greater than 0.036366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3752 %
Double Excitation Contribution : 2.6248 %
||T1||/||T2|| : 6.0908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.694642 |
| 3 2 | 2 2 | 10 | | -0.694643 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.035122 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.035122 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.035122 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.035122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032402
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= 0.919996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.843112 22.942257
2 0.844675 22.984787
3 0.919998 25.034406
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.138728998744512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9964 %
Double Excitation Contribution : 3.0036 %
||T1||/||T2|| : 5.6827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693061 |
| 3 2 | 1 2 | 9 | | 0.693061 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022803 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012658 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012658 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020033 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008396 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022803 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020033 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008396 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016430 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032800 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032800 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009510 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.020120 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.020120 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016312 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011414 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011899 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032800 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.020120 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016312 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016430 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009510 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011414 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032800 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020120 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011899 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.033185 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017638 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011273 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027054 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007319 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018812 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.033185 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.033185 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018812 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017638 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008751 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017638 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011273 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011273 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.033185 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017638 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011273 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027054 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007319 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008751 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027054 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027054 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007319 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007319 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024028 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018072 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024028 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022246 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011033 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007291 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015163 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007151 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007715 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013490 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018072 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022246 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007247 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.007334 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007319 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015163 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024028 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018072 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024028 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022246 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007715 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013490 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018072 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022246 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011033 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007291 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015163 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007247 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.007334 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007319 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015163 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.006932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6937 %
Double Excitation Contribution : 3.3063 %
||T1||/||T2|| : 5.4079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693575 |
| 3 2 | 1 2 | 9 | | 0.693575 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.051978 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.051978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196666
Printed all double excitations greater than 0.036366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3752 %
Double Excitation Contribution : 2.6248 %
||T1||/||T2|| : 6.0908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.694642 |
| 3 2 | 2 2 | 10 | | -0.694643 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.035122 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.035122 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.035122 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.035122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032402
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= 0.844675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.843172 22.943876
2 0.844748 22.986762
Converged root to diff. -0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.213978551184653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0010 %
Double Excitation Contribution : 2.9990 %
||T1||/||T2|| : 5.6872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693080 |
| 3 2 | 1 2 | 9 | | 0.693080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022796 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012645 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012645 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020023 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008394 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022796 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020023 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008394 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016422 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032790 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032790 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009500 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.020111 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.020111 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016316 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011408 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011897 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032790 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.020111 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016316 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016422 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009500 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011408 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032790 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020111 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011897 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.033156 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017614 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011275 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027045 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007321 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018658 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.033156 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.033156 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018658 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017614 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008735 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017614 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011275 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011275 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.033156 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017614 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011275 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027045 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007321 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008735 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027045 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027045 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007321 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007321 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024013 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018061 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024013 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022232 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011029 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007285 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015154 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007149 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007703 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013481 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018061 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022232 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007220 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.007331 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007315 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015154 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024013 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018061 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024013 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022232 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007703 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013481 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018061 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022232 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011029 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007285 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015154 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007220 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.007331 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007315 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015154 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.006927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7106 %
Double Excitation Contribution : 3.2894 %
||T1||/||T2|| : 5.4222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693628 |
| 3 2 | 1 2 | 9 | | 0.693628 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.051431 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.051431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196683
Printed all double excitations greater than 0.036274
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.843172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.843173 22.943905
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.215553516995840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0010 %
Double Excitation Contribution : 2.9990 %
||T1||/||T2|| : 5.6872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693080 |
| 3 2 | 1 2 | 9 | | 0.693080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022796 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012645 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012645 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020023 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008394 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022796 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020023 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008394 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016422 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032790 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032790 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009500 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.020111 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.020111 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016316 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011408 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011897 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032790 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.020111 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016316 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016422 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009500 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011408 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032790 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020111 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011897 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.033156 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017614 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011275 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027045 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007321 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018658 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.033156 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.033156 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018658 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017614 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008735 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017614 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011275 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011275 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.033156 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017614 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011275 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027045 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007321 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008735 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027045 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027045 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007321 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007321 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024013 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018061 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024013 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022232 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011029 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007285 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015154 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007149 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007703 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013481 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018061 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022232 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007220 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.007331 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007315 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015154 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024013 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018061 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024013 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022232 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007703 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013481 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018061 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022232 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011029 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007285 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015154 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007220 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.007331 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007315 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015154 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.006927
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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= 0.883464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8084207438 21.9982474622
2 0.8443609954 22.9762314582
3 0.8816317920 23.9904214247
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.250305781123075
@@ 4 2 -459.214365529481938
@@ 4 3 -459.177094732868341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3224 %
Double Excitation Contribution (+/-): 0.0996 % / 0.5780 %
||T1||/||T2|| : 12.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700538 |
| 3 2 | 1 2 | 9 | | 0.700538 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017326 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9310 %
Double Excitation Contribution (+/-): 0.1584 % / 0.9106 %
||T1||/||T2|| : 9.6200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700573 |
| 3 2 | 1 2 | 9 | | -0.700573 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.032000 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023582 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.032000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4627 %
Double Excitation Contribution (+/-): 0.0715 % / 0.4658 %
||T1||/||T2|| : 13.6062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.698068 |
| 3 2 | 2 2 | 10 | | 0.698068 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.018131 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.018131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014660
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= 0.881632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.808422 21.998276
2 0.844362 22.976255
3 0.881633 23.990453
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.177093575519450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3224 %
Double Excitation Contribution (+/-): 0.0996 % / 0.5780 %
||T1||/||T2|| : 12.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700538 |
| 3 2 | 1 2 | 9 | | 0.700538 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017326 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9310 %
Double Excitation Contribution (+/-): 0.1584 % / 0.9106 %
||T1||/||T2|| : 9.6200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700573 |
| 3 2 | 1 2 | 9 | | -0.700573 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.032000 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023582 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.032000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4627 %
Double Excitation Contribution (+/-): 0.0715 % / 0.4658 %
||T1||/||T2|| : 13.6062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.698069 |
| 3 2 | 2 2 | 10 | | 0.698069 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.018131 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.018131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014660
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= 0.844362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.808443 21.998854
2 0.844396 22.977192
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.214330216745907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3224 %
Double Excitation Contribution (+/-): 0.0996 % / 0.5780 %
||T1||/||T2|| : 12.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700538 |
| 3 2 | 1 2 | 9 | | 0.700538 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017326 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9346 %
Double Excitation Contribution (+/-): 0.1575 % / 0.9079 %
||T1||/||T2|| : 9.6367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700585 |
| 3 2 | 1 2 | 9 | | -0.700585 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.031827 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023415 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.031827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020643
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.808443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.808482 21.999922
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.250244251329150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3234 %
Double Excitation Contribution (+/-): 0.0995 % / 0.5771 %
||T1||/||T2|| : 12.1160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700543 |
| 3 2 | 1 2 | 9 | | 0.700543 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017302 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016451
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.8884817734
Total MP2 energy: -460.0421081059
Total CC2 energy: -460.0424659032
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5969051 | 16.24261 | 131005.518 | 97.22 |
| ^1A1 | 2 | 0.8149616 | 22.17623 | 178863.393 | 97.89 |
| ^1A1 | 3 | 0.8523546 | 23.19375 | 187070.218 | 98.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5692739 | 15.49073 | 124941.174 | 99.23 |
| ^3A1 | 2 | 0.7151722 | 19.46082 | 156962.143 | 99.55 |
| ^3A1 | 3 | 0.7659087 | 20.84144 | 168097.530 | 99.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4102104 | 11.16239 | 90030.782 | 97.92 |
| ^1B1 | 2 | 0.6178941 | 16.81375 | 135612.087 | 98.46 |
| ^1B1 | 3 | 0.8520771 | 23.18620 | 187009.312 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3938046 | 10.71597 | 86430.116 | 99.36 |
| ^3B1 | 2 | 0.5675941 | 15.44502 | 124572.506 | 99.63 |
| ^3B1 | 3 | 0.8235464 | 22.40984 | 180747.541 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4102104 | 11.16239 | 90030.782 | 97.92 |
| ^1B2 | 2 | 0.6178941 | 16.81375 | 135612.087 | 98.46 |
| ^1B2 | 3 | 0.8520771 | 23.18620 | 187009.312 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3938046 | 10.71597 | 86430.116 | 99.36 |
| ^3B2 | 2 | 0.5675941 | 15.44502 | 124572.506 | 99.63 |
| ^3B2 | 3 | 0.8235464 | 22.40984 | 180747.541 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8517037 | 23.17604 | 186927.364 | 98.59 |
| ^1A2 | 2 | 0.8523547 | 23.19375 | 187070.226 | 98.58 |
| ^1A2 | 3 | 0.9275436 | 25.23974 | 203572.284 | 98.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8144959 | 22.16356 | 178761.181 | 99.63 |
| ^3A2 | 2 | 0.8542910 | 23.24644 | 187495.208 | 99.58 |
| ^3A2 | 3 | 0.8869786 | 24.13591 | 194669.293 | 99.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4455608384
2 ^1A1 -459.2275043144
3 ^1A1 -459.1901112653
1 ^3A1 -459.4731920229
2 ^3A1 -459.3272937497
3 ^3A1 -459.2765571925
1 ^1B1 -459.6322554726
2 ^1B1 -459.4245717635
3 ^1B1 -459.1903887762
1 ^3B1 -459.6486613171
2 ^3B1 -459.4748717989
3 ^3B1 -459.2189195008
1 ^1B2 -459.6322554726
2 ^1B2 -459.4245717635
3 ^1B2 -459.1903887762
1 ^3B2 -459.6486613171
2 ^3B2 -459.4748717989
3 ^3B2 -459.2189195008
1 ^1A2 -459.1907621592
2 ^1A2 -459.1901112291
3 ^1A2 -459.1149223201
1 ^3A2 -459.2279700229
2 ^3A2 -459.1881748697
3 ^3A2 -459.1554873310
Total SCF energy: -459.8884817734
Total RSTAR energy: -460.0424659032
Total CCSD energy: -460.0564570412
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5891544 | 16.03171 | 129304.448 | 95.60 |
| ^1A1 | 2 | 0.8053815 | 21.91555 | 176760.806 | 95.93 |
| ^1A1 | 3 | 0.8470401 | 23.04913 | 185903.819 | 97.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5629091 | 15.31754 | 123544.271 | 98.87 |
| ^3A1 | 2 | 0.7096601 | 19.31083 | 155752.381 | 99.23 |
| ^3A1 | 3 | 0.7641408 | 20.79333 | 167709.528 | 99.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4073365 | 11.08419 | 89400.023 | 97.08 |
| ^1B1 | 2 | 0.6140724 | 16.70976 | 134773.306 | 97.42 |
| ^1B1 | 3 | 0.8426060 | 22.92848 | 184930.644 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3914768 | 10.65262 | 85919.217 | 99.17 |
| ^3B1 | 2 | 0.5651756 | 15.37921 | 124041.702 | 99.44 |
| ^3B1 | 3 | 0.8159907 | 22.20424 | 179089.264 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4073365 | 11.08419 | 89400.023 | 97.08 |
| ^1B2 | 2 | 0.6140724 | 16.70976 | 134773.306 | 97.42 |
| ^1B2 | 3 | 0.8426060 | 22.92848 | 184930.644 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3914768 | 10.65262 | 85919.217 | 99.17 |
| ^3B2 | 2 | 0.5651756 | 15.37921 | 124041.702 | 99.44 |
| ^3B2 | 3 | 0.8159907 | 22.20424 | 179089.264 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8452227 | 22.99968 | 185504.940 | 97.17 |
| ^1A2 | 2 | 0.8470400 | 23.04913 | 185903.783 | 97.15 |
| ^1A2 | 3 | 0.9220201 | 25.08944 | 202360.009 | 97.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8105602 | 22.05646 | 177897.396 | 99.37 |
| ^3A2 | 2 | 0.8464777 | 23.03383 | 185780.390 | 99.12 |
| ^3A2 | 3 | 0.8834638 | 24.04027 | 193897.888 | 99.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4673026211
2 ^1A1 -459.2510755422
3 ^1A1 -459.2094169114
1 ^3A1 -459.4935479189
2 ^3A1 -459.3467969695
3 ^3A1 -459.2923161997
1 ^1B1 -459.6491205631
2 ^1B1 -459.4423846692
3 ^1B1 -459.2138510225
1 ^3B1 -459.6649802792
2 ^3B1 -459.4912814570
3 ^3B1 -459.2404663067
1 ^1B2 -459.6491205631
2 ^1B2 -459.4423846692
3 ^1B2 -459.2138510225
1 ^3B2 -459.6649802792
2 ^3B2 -459.4912814570
3 ^3B2 -459.2404663067
1 ^1A2 -459.2112343376
2 ^1A2 -459.2094170746
3 ^1A2 -459.1344369885
1 ^3A2 -459.2458968573
2 ^3A2 -459.2099792949
3 ^3A2 -459.1729932525
Total SCF energy: -459.8884817734
Total RSTAR energy: -460.0564570412
Total CC3 energy: -460.0587265249
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5881003 | 16.00302 | 129073.102 | 95.05 |
| ^1A1 | 2 | 0.8039818 | 21.87746 | 176453.610 | 95.58 |
| ^1A1 | 3 | 0.8447476 | 22.98675 | 185400.664 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5621685 | 15.29738 | 123381.733 | 98.74 |
| ^3A1 | 2 | 0.7087708 | 19.28663 | 155557.212 | 99.17 |
| ^3A1 | 3 | 0.7626527 | 20.75284 | 167382.918 | 99.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4064558 | 11.06022 | 89206.735 | 96.81 |
| ^1B1 | 2 | 0.6122529 | 16.66025 | 134373.974 | 97.27 |
| ^1B1 | 3 | 0.8411578 | 22.88907 | 184612.795 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3907507 | 10.63287 | 85759.854 | 99.09 |
| ^3B1 | 2 | 0.5638108 | 15.34207 | 123742.174 | 99.40 |
| ^3B1 | 3 | 0.8148164 | 22.17228 | 178831.527 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4064558 | 11.06022 | 89206.735 | 96.81 |
| ^1B2 | 2 | 0.6122529 | 16.66025 | 134373.974 | 97.27 |
| ^1B2 | 3 | 0.8411578 | 22.88907 | 184612.795 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3907507 | 10.63287 | 85759.854 | 99.09 |
| ^3B2 | 2 | 0.5638108 | 15.34207 | 123742.174 | 99.40 |
| ^3B2 | 3 | 0.8148164 | 22.17228 | 178831.527 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8431730 | 22.94390 | 185055.083 | 97.00 |
| ^1A2 | 2 | 0.8447480 | 22.98676 | 185400.748 | 96.71 |
| ^1A2 | 3 | 0.9199975 | 25.03441 | 201916.116 | 97.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8084823 | 21.99992 | 177441.347 | 99.32 |
| ^3A2 | 2 | 0.8443963 | 22.97719 | 185323.567 | 98.93 |
| ^3A2 | 3 | 0.8816329 | 23.99045 | 193496.065 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4706261968
2 ^1A1 -459.2547447118
3 ^1A1 -459.2139789337
1 ^3A1 -459.4965579805
2 ^3A1 -459.3499557115
3 ^3A1 -459.2960738298
1 ^1B1 -459.6522707278
2 ^1B1 -459.4464736438
3 ^1B1 -459.2175687306
1 ^3B1 -459.6679758738
2 ^3B1 -459.4949156912
3 ^3B1 -459.2439101247
1 ^1B2 -459.6522707278
2 ^1B2 -459.4464736438
3 ^1B2 -459.2175687306
1 ^3B2 -459.6679758738
2 ^3B2 -459.4949156912
3 ^3B2 -459.2439101247
1 ^1A2 -459.2155535170
2 ^1A2 -459.2139785512
3 ^1A2 -459.1387289987
1 ^3A2 -459.2502442513
2 ^3A2 -459.2143302167
3 ^3A2 -459.1770935755
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 301.635 93.524
Date and time (Linux) : Thu Jan 16 08:16:30 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 minutes 2 seconds
Total wall time used in DALTON: 1 minute 34 seconds
Date and time (Linux) : Thu Jan 16 08:16:30 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink