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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 08:20:28 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 3.100
*******************************************************************
*********** 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 0.08684119 Isotope 1
1 : 0.00000000 0.00000000 -3.01315881 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 -3.0131588108
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0868411892
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.636156 0.000000 1.000000 0.000000
IC 2.636156 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 191710.58 MHz ( 6.394777 cm-1)
@ Nuclear repulsion energy : 5.483870967742 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 -1.53685859 -3.90630466 -13.03002979
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
-104.884266 -10.684178 -8.072377 -2.420398 -0.672304
-0.320061 -0.222224 -0.179212 -0.021129
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 08:20:28 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 -459.985738588 9.71D-01 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003932
@ MULPOP H 0.04; Cl -0.04;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.037492522 2.01D-01 -5.18D-02 5 2 2 0
Virial theorem: -V/T = 2.000231
@ MULPOP H 0.17; Cl -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.041063813 5.74D-02 -3.57D-03 5 2 2 0
Virial theorem: -V/T = 2.001046
@ MULPOP H 0.19; Cl -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.041444935 1.36D-02 -3.81D-04 5 2 2 0
Virial theorem: -V/T = 2.000820
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 5 -460.041479483 2.90D-03 -3.45D-05 5 2 2 0
Virial theorem: -V/T = 2.000841
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 6 -460.041480890 6.36D-04 -1.41D-06 5 2 2 0
Virial theorem: -V/T = 2.000847
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 7 -460.041480934 5.10D-05 -4.44D-08 5 2 2 0
Virial theorem: -V/T = 2.000849
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 8 -460.041480934 8.80D-06 -3.34D-10 5 2 2 0
Virial theorem: -V/T = 2.000849
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 9 -460.041480934 8.73D-07 -8.64D-12 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.041480934295 8.73D-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 -104.85944572 -10.57600135 -8.04429327 -1.06871727 -0.54689381
0.04896440 0.53609670 0.72284326 0.82117633 0.98692525
1.09736402 2.01480888 3.15730438
2 B1 -8.04102088 -0.46468002 0.75182763 0.92864604 1.53691516
3 B2 -8.04102088 -0.46468002 0.75182763 0.92864604 1.53691516
4 A2 0.98692525
E(LUMO) : 0.04896440 au (symmetry 1)
- E(HOMO) : -0.46468002 au (symmetry 2)
------------------------------------------
gap : 0.51364442 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.041480934295
@ Nuclear repulsion: 5.483870967742
@ Electronic energy: -465.525351902037
@ Final gradient norm: 0.000000872617
Date and time (Linux) : Thu Jan 16 08:20:28 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 -0.0002 -0.0003 0.1576 0.5780 0.5304 1.9685
2 H :s -0.0000 -0.0005 0.0004 -0.0563 -0.0984 0.7132 -2.2948
3 H :pz 0.0000 0.0001 -0.0002 0.0158 0.0351 -0.0094 0.0419
4 Cl :s 1.0000 0.0000 0.0000 -0.0008 0.0005 0.0081 0.0016
5 Cl :s 0.0001 -1.0012 0.0043 -0.0074 -0.0030 0.0440 0.0051
6 Cl :s 0.0008 -0.0083 -0.0022 0.9518 -0.2042 -0.1533 0.0111
7 Cl :s 0.0002 -0.0017 0.0006 0.0109 -0.0625 -0.4061 0.2222
8 Cl :pz -0.0000 0.0048 1.0001 0.0020 0.0053 -0.0080 0.0028
9 Cl :pz 0.0000 0.0009 0.0001 -0.0288 -0.7327 0.5536 0.2107
10 Cl :pz -0.0000 -0.0009 -0.0011 0.0038 0.0338 0.3838 -0.2139
11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0016 -0.0683
12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0016 -0.0683
13 Cl :dzz -0.0003 0.0026 0.0002 0.0062 0.0353 0.0373 0.1863
Orbital 8 9 10 11 12 13
1 H :s -0.0740 -0.3258 -0.0000 1.0485 0.3485 0.0574
2 H :s 0.0799 1.0943 0.0000 -0.5767 0.4296 -0.2704
3 H :pz -0.1072 0.1917 0.0000 -0.2575 1.1621 0.1020
4 Cl :s 0.1205 0.1419 0.0000 0.0555 0.0606 0.0073
5 Cl :s 0.7766 0.9143 0.0000 0.3652 0.3655 0.6673
6 Cl :s 1.8954 2.0933 0.0000 0.8778 0.5454 3.7489
7 Cl :s -2.7217 -3.3952 -0.0000 -1.2437 -1.5237 0.1560
8 Cl :pz 0.1313 -0.1318 -0.0000 -0.1024 -0.0134 0.0156
9 Cl :pz 1.2366 -1.1466 -0.0000 -0.8918 0.1659 0.1212
10 Cl :pz -1.4336 1.6809 0.0000 1.1267 0.5320 -0.2063
11 Cl :dxx 0.1815 0.0697 -0.5000 0.2717 0.2920 -1.0350
12 Cl :dyy 0.1815 0.0697 0.5000 0.2717 0.2920 -1.0350
13 Cl :dzz 0.1150 0.3801 0.0000 -0.3680 -0.2915 -1.0405
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0000 -0.0139 0.0656 -0.2708 0.9802
2 Cl :px 0.9999 0.0007 -0.1900 -0.0189 0.0302
3 Cl :px -0.0030 -0.9724 -1.8022 -0.1435 0.1927
4 Cl :px 0.0011 -0.0298 2.0431 0.2113 -0.3454
5 Cl :dxz -0.0002 0.0095 -0.0465 0.9315 0.3777
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0000 -0.0139 0.0656 -0.2708 0.9802
2 Cl :py 0.9999 0.0007 -0.1900 -0.0189 0.0302
3 Cl :py -0.0030 -0.9724 -1.8022 -0.1435 0.1927
4 Cl :py 0.0011 -0.0298 2.0431 0.2113 -0.3454
5 Cl :dyz -0.0002 0.0095 -0.0465 0.9315 0.3777
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 08:20:28 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 : -460.2020005581920259
Iter. 1: Coupled cluster CC2 energy : -460.2019887461294161
Iter. 2: Coupled cluster CC2 energy : -460.2027889095721775
Iter. 3: Coupled cluster CC2 energy : -460.2028874455074288
Iter. 4: Coupled cluster CC2 energy : -460.2028804427403088
Iter. 5: Coupled cluster CC2 energy : -460.2028806206601530
Iter. 6: Coupled cluster CC2 energy : -460.2028809188912533
Iter. 7: Coupled cluster CC2 energy : -460.2028809024390625
Iter. 8: Coupled cluster CC2 energy : -460.2028808870346666
Iter. 9: Coupled cluster CC2 energy : -460.2028808867431735
CC2 energy converged to within 0.10D-07 is -460.202880886743
Final 2-norm of the CC vector function: 1.03512719D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0414809343
Total MP2 energy: -460.2020005582
Total CC2 energy: -460.2028808867
+--------------------------------------------+
! 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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3826352562 10.4120349698
2 0.7127992660 19.3962546910
3 0.8015474852 21.8112165816
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.820245630504928
@@ 1 2 -459.490081620768308
@@ 1 3 -459.401333401569218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6636 %
Double Excitation Contribution : 2.3364 %
||T1||/||T2|| : 6.4653
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 | | 0.976965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.038775 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.064993 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.033917 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.038921 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.035040 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.035040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197650
Printed all double excitations greater than 0.030571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8819 %
Double Excitation Contribution : 10.1181 %
||T1||/||T2|| : 2.9805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.923204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.151722 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.107672 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.072418 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | -0.066994 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | 0.066994 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.066994 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | 0.066994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.189612
Printed all double excitations greater than 0.063618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7290 %
Double Excitation Contribution : 4.2710 %
||T1||/||T2|| : 4.7343
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 | | -0.951919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.142899 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | 663 | -0.044113 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.056987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195682
Printed all double excitations greater than 0.041333
--------------------------
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. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2048549643 5.5743871421
2 0.6541984467 17.8016452816
3 0.7064076964 19.2223312360
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.998025922398540
@@ 1 2 -459.548682440083212
@@ 1 3 -459.496473190327720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6360 %
Double Excitation Contribution (+/-): 0.0931 % / 0.2708 %
||T1||/||T2|| : 16.5451
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 | | 0.977347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016375 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.015217 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015190 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.015258 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.015258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199636
Printed all double excitations greater than 0.012066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7264 %
Double Excitation Contribution (+/-): 0.0991 % / 1.1744 %
||T1||/||T2|| : 8.8045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.916439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.040269 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.023120 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024046 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024046 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.028458 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.028458 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.028458 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.028458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4476 %
Double Excitation Contribution (+/-): 0.1348 % / 0.4176 %
||T1||/||T2|| : 13.4173
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 | | 0.975973 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.017002 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.019669 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.027501 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.015028 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015528 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | 0.014997 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015528 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | 0.014997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014865
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1892036175 5.1484923306
2 0.6647660804 18.0892052238
3 0.8212083657 22.3462163568
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.013677269209268
@@ 2 2 -459.538114806334079
@@ 2 3 -459.381672520993845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0601 %
Double Excitation Contribution : 3.9399 %
||T1||/||T2|| : 4.9378
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 | | 0.973073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.133228 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.043156 |
| 2 2 1 2 | 1 3 2 2 | 4 46 | 1489 | -0.039801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4243 %
Double Excitation Contribution : 5.5757 %
||T1||/||T2|| : 4.1152
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 | | 0.962847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.058608 |
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.047384 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.161265 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.067795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194344
Printed all double excitations greater than 0.047226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7457 %
Double Excitation Contribution : 2.2543 %
||T1||/||T2|| : 6.5848
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 | | 0.981510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.047200 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.035358 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.034647 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036005 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.034647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030029
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1672013122 4.5497791457
2 0.6530209383 17.7696036492
3 0.7852867078 21.3687383210
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.035679574578296
@@ 2 2 -459.549859948444180
@@ 2 3 -459.417594178940362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0651 %
Double Excitation Contribution (+/-): 0.1639 % / 0.7709 %
||T1||/||T2|| : 10.2940
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 | | 0.985276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.055438 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.020738 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2346 %
Double Excitation Contribution (+/-): 0.5317 % / 1.2337 %
||T1||/||T2|| : 7.4595
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 | | 0.971603 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.059597 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.077169 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.031533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3552 %
Double Excitation Contribution (+/-): 0.1516 % / 0.4932 %
||T1||/||T2|| : 12.4128
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 | | 0.976188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.029363 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.016356 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | 0.016724 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.016348 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.016348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016060
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1892036175 5.1484923306
2 0.6647660804 18.0892052238
3 0.8212083657 22.3462163568
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.013677269209268
@@ 3 2 -459.538114806334079
@@ 3 3 -459.381672520993845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0601 %
Double Excitation Contribution : 3.9399 %
||T1||/||T2|| : 4.9378
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 | | 0.973073 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.133228 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.043156 |
| 3 3 1 3 | 3 3 3 1 | 9 49 | 1593 | -0.039801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4243 %
Double Excitation Contribution : 5.5757 %
||T1||/||T2|| : 4.1152
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 | | 0.962847 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.047384 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.058608 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.161265 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.067795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194344
Printed all double excitations greater than 0.047226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7457 %
Double Excitation Contribution : 2.2543 %
||T1||/||T2|| : 6.5848
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 | | 0.981510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.034647 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.047200 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.035358 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036005 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.034647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030029
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1672013122 4.5497791457
2 0.6530209383 17.7696036492
3 0.7852867078 21.3687383210
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.035679574578296
@@ 3 2 -459.549859948444180
@@ 3 3 -459.417594178940362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0651 %
Double Excitation Contribution (+/-): 0.1639 % / 0.7709 %
||T1||/||T2|| : 10.2940
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 | | 0.985276 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.055438 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.020738 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2346 %
Double Excitation Contribution (+/-): 0.5317 % / 1.2337 %
||T1||/||T2|| : 7.4595
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 | | 0.971603 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.059597 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.077169 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.031533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3552 %
Double Excitation Contribution (+/-): 0.1516 % / 0.4932 %
||T1||/||T2|| : 12.4128
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 | | 0.976188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.016348 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.029363 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.016724 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.016356 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.016348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016060
*******************************************************************************
--------------------------
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.866
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8499733560 23.1289515583
2 0.8509340361 23.1550929935
3 0.9607814235 26.1441924575
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.352907530743096
@@ 4 2 -459.351946850647209
@@ 4 3 -459.242099463212355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4678 %
Double Excitation Contribution : 1.5322 %
||T1||/||T2|| : 8.0166
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 | | 0.701430 |
| 3 2 | 1 2 | 9 | | -0.701430 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.031230 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031230 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031230 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3317 %
Double Excitation Contribution : 1.6683 %
||T1||/||T2|| : 7.6773
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 | | 0.701010 |
| 3 2 | 1 2 | 9 | | 0.701010 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031214 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031214 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.040449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1585 %
Double Excitation Contribution : 1.8415 %
||T1||/||T2|| : 7.3009
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 | | 0.699661 |
| 3 2 | 2 2 | 10 | | -0.699661 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.032997 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032997 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032997 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.032997 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.033754 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.033754 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.033754 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.033754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198150
Printed all double excitations greater than 0.027140
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8119122119 22.0932551429
2 0.8529949260 23.2111726615
3 0.9209285575 25.0597408076
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.390968674836870
@@ 4 2 -459.349885960706786
@@ 4 3 -459.281952329260889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6101 %
Double Excitation Contribution (+/-): 0.0954 % / 0.2945 %
||T1||/||T2|| : 15.9829
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 | | 0.704194 |
| 3 2 | 1 2 | 9 | | 0.704194 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014527 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5139 %
Double Excitation Contribution (+/-): 0.0896 % / 0.3965 %
||T1||/||T2|| : 14.3078
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 | | -0.705172 |
| 3 2 | 1 2 | 9 | | 0.705172 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.020494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5663 %
Double Excitation Contribution (+/-): 0.0905 % / 0.3432 %
||T1||/||T2|| : 15.1524
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 | | 0.700041 |
| 3 2 | 2 2 | 10 | | 0.700041 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015614 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.013651 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015614 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.013651 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.016351 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | 0.014641 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.016351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199566
Printed all double excitations greater than 0.013171
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 : -460.2028808867431735
Iter. 1: Coupled cluster CCSD energy : -460.2153243322617868
Iter. 2: Coupled cluster CCSD energy : -460.2197281571272924
Iter. 3: Coupled cluster CCSD energy : -460.2200125838074882
Iter. 4: Coupled cluster CCSD energy : -460.2200178286623782
Iter. 5: Coupled cluster CCSD energy : -460.2200001375831562
Iter. 6: Coupled cluster CCSD energy : -460.2200022459341540
Iter. 7: Coupled cluster CCSD energy : -460.2200020607268698
Iter. 8: Coupled cluster CCSD energy : -460.2200020283571575
Iter. 9: Coupled cluster CCSD energy : -460.2200020408717478
Iter. 10: Coupled cluster CCSD energy : -460.2200020525660875
Iter. 11: Coupled cluster CCSD energy : -460.2200020530122515
CCSD energy converged to within 0.10D-07 is -460.220002053012
Final 2-norm of the CC vector function: 1.25179762D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0414809343
Total RSTAR energy: -460.2028808867
Total CCSD energy: -460.2200020530
+--------------------------------------------+
! 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 0.3808555345 10.3636062789
2 0.6111281938 16.6296440832
3 0.7108208096 19.3424181557
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.839146518470557
@@ 1 2 -459.608873859204721
@@ 1 3 -459.509181243364935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2350 %
Double Excitation Contribution : 4.7650 %
||T1||/||T2|| : 4.4706
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 | | 0.962682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.049642 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.135364 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.046271 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.048517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195177
Printed all double excitations greater than 0.043658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8454 %
Double Excitation Contribution : 42.1546 %
||T1||/||T2|| : 1.1714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.722759 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.156862 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.346477 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.166142 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.266293 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.266293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9146
Printed all single excitations greater than 0.152112
Printed all double excitations greater than 0.129853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1798 %
Double Excitation Contribution : 87.8202 %
||T1||/||T2|| : 0.3724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.195874 |
| 1 1 | 1 5 | 33 | | 0.159499 |
| 1 1 | 2 5 | 34 | | -0.180494 |
| 1 1 | 3 5 | 35 | | -0.069957 |
| 1 1 | 6 5 | 38 | | -0.136077 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.487393 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.199520 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.487750 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.487750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.069799
Printed all double excitations greater than 0.187425
--------------------------
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 0.2070069432 5.6329454669
2 0.6206764734 16.8894659874
3 0.7057770447 19.2051703306
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.012995109762471
@@ 1 2 -459.599325579626282
@@ 1 3 -459.514225008284939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4959 %
Double Excitation Contribution (+/-): 0.0954 % / 0.4087 %
||T1||/||T2|| : 14.0487
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 | | 0.976612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019516 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019703 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015765 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018667 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1510 %
Double Excitation Contribution (+/-): 0.1035 % / 3.7455 %
||T1||/||T2|| : 4.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.927638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.088300 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.039979 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.048125 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.051123 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.051123 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.048125 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.051123 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.051123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.196113
Printed all double excitations greater than 0.039238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0367 %
Double Excitation Contribution (+/-): 0.1263 % / 0.8370 %
||T1||/||T2|| : 10.1394
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 | | 0.974087 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.023422 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.050059 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.022414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019630
*******************************************************************************
--------------------------
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 0.1799863866 4.8976787193
2 0.6331705513 17.2294471418
3 0.6694590281 18.2169068260
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.040015666378622
@@ 2 2 -459.586831501714528
@@ 2 3 -459.550543024928174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0052 %
Double Excitation Contribution : 8.9948 %
||T1||/||T2|| : 3.1808
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 | | 0.946143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.236639 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.065694 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.064478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.190793
Printed all double excitations greater than 0.059983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.6597 %
Double Excitation Contribution : 73.3403 %
||T1||/||T2|| : 0.6029
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 | | 0.249905 |
| 1 2 | 2 2 | 25 | | -0.435912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.789286 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.214056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.103266
Printed all double excitations greater than 0.171278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.7490 %
Double Excitation Contribution : 38.2510 %
||T1||/||T2|| : 1.2706
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 | | 0.772125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.570193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.157161
Printed all double excitations greater than 0.123695
*******************************************************************************
--------------------------
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 0.1625835451 4.4241233130
2 0.5878356226 15.9958209798
3 0.6525388019 17.7564840494
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.057418507873535
@@ 2 2 -459.632166430379414
@@ 2 3 -459.567463251150627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0968 %
Double Excitation Contribution (+/-): 0.1199 % / 1.7834 %
||T1||/||T2|| : 7.1793
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 | | 0.979771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.102307 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.032999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.2243 %
Double Excitation Contribution (+/-): 1.7669 % / 71.0088 %
||T1||/||T2|| : 0.6116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.352677 |
| 1 2 | 2 2 | 25 | | -0.295976 |
| 1 2 | 6 2 | 29 | | -0.212945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.796482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.104354
Printed all double excitations greater than 0.170617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9455 %
Double Excitation Contribution (+/-): 0.1862 % / 3.8682 %
||T1||/||T2|| : 4.8646
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 | | 0.958927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.149295 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.078798 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.044094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040271
*******************************************************************************
--------------------------
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 0.1799863866 4.8976787193
2 0.6331705513 17.2294471418
3 0.6694590281 18.2169068260
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.040015666378622
@@ 3 2 -459.586831501714528
@@ 3 3 -459.550543024928174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0052 %
Double Excitation Contribution : 8.9948 %
||T1||/||T2|| : 3.1808
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 | | 0.946143 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.064478 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.236639 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.065694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.190793
Printed all double excitations greater than 0.059983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.6597 %
Double Excitation Contribution : 73.3403 %
||T1||/||T2|| : 0.6029
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 | | 0.249905 |
| 1 3 | 2 2 | 27 | | -0.435912 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.789286 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.214056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.103266
Printed all double excitations greater than 0.171278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.7490 %
Double Excitation Contribution : 38.2510 %
||T1||/||T2|| : 1.2706
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 | | 0.772125 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.570193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.157161
Printed all double excitations greater than 0.123695
*******************************************************************************
--------------------------
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 0.1625835451 4.4241233130
2 0.5878356226 15.9958209798
3 0.6525388019 17.7564840494
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.057418507873535
@@ 3 2 -459.632166430379414
@@ 3 3 -459.567463251150627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0968 %
Double Excitation Contribution (+/-): 0.1199 % / 1.7834 %
||T1||/||T2|| : 7.1793
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 | | 0.979771 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.102307 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.032999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.2243 %
Double Excitation Contribution (+/-): 1.7669 % / 71.0088 %
||T1||/||T2|| : 0.6116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.352677 |
| 1 3 | 2 2 | 27 | | -0.295976 |
| 1 3 | 6 2 | 31 | | -0.212945 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.796482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.104354
Printed all double excitations greater than 0.170617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9455 %
Double Excitation Contribution (+/-): 0.1862 % / 3.8682 %
||T1||/||T2|| : 4.8646
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 | | 0.958927 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.149295 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.078798 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.044094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040271
*******************************************************************************
--------------------------
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 0.6588586637 17.9284562370
2 0.8417787706 22.9059655459
3 0.8451307900 22.9971786335
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.561143389348047
@@ 4 2 -459.378223282437034
@@ 4 3 -459.374871263042508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4791 %
Double Excitation Contribution : 99.5209 %
||T1||/||T2|| : 0.0694
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 | | -0.039111 |
| 2 3 | 2 2 | 16 | | -0.029356 |
| 3 2 | 1 2 | 9 | | -0.039111 |
| 3 2 | 2 2 | 10 | | -0.029356 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.952012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.013844
Printed all double excitations greater than 0.199520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7609 %
Double Excitation Contribution : 3.2391 %
||T1||/||T2|| : 5.4656
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 | | 0.695522 |
| 3 2 | 1 2 | 9 | | -0.695522 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039386 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039386 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039386 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196734
Printed all double excitations greater than 0.035995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7959 %
Double Excitation Contribution : 3.2041 %
||T1||/||T2|| : 5.4964
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 | | 0.695437 |
| 3 2 | 1 2 | 9 | | 0.695437 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037712 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037712 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.044144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035800
*******************************************************************************
--------------------------
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 0.6033966617 16.4192583931
2 0.8065730328 21.9479686882
3 0.8445312901 22.9808654109
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.616605391290818
@@ 4 2 -459.413429020236890
@@ 4 3 -459.375470762960731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2931 %
Double Excitation Contribution (+/-): 0.2677 % / 98.4391 %
||T1||/||T2|| : 0.1145
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 | | 0.063884 |
| 2 3 | 2 2 | 16 | | 0.048791 |
| 3 2 | 1 2 | 9 | | -0.063884 |
| 3 2 | 2 2 | 10 | | -0.048791 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.946514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.022743
Printed all double excitations greater than 0.198703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2737 %
Double Excitation Contribution (+/-): 0.1003 % / 0.6260 %
||T1||/||T2|| : 11.6912
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 | | 0.703306 |
| 3 2 | 1 2 | 9 | | 0.703306 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018909 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0335 %
Double Excitation Contribution (+/-): 0.1275 % / 0.8390 %
||T1||/||T2|| : 10.1228
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 | | -0.703490 |
| 3 2 | 1 2 | 9 | | 0.703490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.013878 |
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005459 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.012953 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007260 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005459 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006134 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007260 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.004119 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006134 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.012953 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.004119 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.009404 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007589 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.005097 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.011699 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.009074 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.006021 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011699 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.004496 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | (-) 356 | 0.004250 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.012809 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005082 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007043 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.009388 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.006530 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.006021 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011699 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.009404 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | 0.004496 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.012809 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.007043 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.007589 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005097 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | (-) 902 | 0.004250 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005082 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.009388 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.006530 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.011699 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.009074 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.004920 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.009034 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006699 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006452 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.016950 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.018827 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.009014 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005221 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.004920 |
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.005371 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.004920 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.010158 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004671 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009075 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004887 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.009014 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004358 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004671 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.009606 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.009034 |
| 1 1 3 2 | 4 5 2 2 | 29 28 | (-) 920 | -0.004015 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.009034 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.015603 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005221 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.004587 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009075 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.005367 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.009606 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.008666 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006699 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006699 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.004920 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.009034 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006699 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.016950 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006452 |
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.005371 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.005268 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004887 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.005794 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (-) 1016 | -0.004015 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006952 |
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006515 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.015362 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004703 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005731 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.006021 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.015362 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016438 |
| 4 1 1 1 | 1 6 2 4 | 2 30 | (-) 1584 | -0.004068 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.015065 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004214 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004929 |
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004703 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.005738 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.007712 |
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.007179 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.004130 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.004130 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.015362 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004703 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.007431 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004014 |
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.005225 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004840 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.007431 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004014 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005731 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.006021 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.015362 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.015065 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004214 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004929 |
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004703 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016438 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004840 |
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.005225 |
| 3 3 2 3 | 3 2 1 1 | 8 48 | (-) 1896 | 0.004068 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007712 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.004130 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.005738 |
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.007179 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.004130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.003932
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 : -460.2200020530122515
Iter. 1: Coupled cluster CC3 energy : -460.2229718338938937
Iter. 2: Coupled cluster CC3 energy : -460.2232563761070878
Iter. 3: Coupled cluster CC3 energy : -460.2234193076292854
Iter. 4: Coupled cluster CC3 energy : -460.2234302443208094
Iter. 5: Coupled cluster CC3 energy : -460.2234275893194990
Iter. 6: Coupled cluster CC3 energy : -460.2234266781622409
Iter. 7: Coupled cluster CC3 energy : -460.2234264692942247
Iter. 8: Coupled cluster CC3 energy : -460.2234264668862238
CC3 energy converged to within 0.10D-07 is -460.223426466886
Final 2-norm of the CC vector function: 1.23030700D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0414809343
Total RSTAR energy: -460.2200020530
Total CC3 energy: -460.2234264669
+--------------------------------------------+
! 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= 0.710821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3764079619 10.2425816697
2 0.5647636366 15.3680003028
3 0.6594086520 17.9434221813
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.847018505033930
@@ 1 2 -459.658662830304991
@@ 1 3 -459.564017814873978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4323 %
Double Excitation Contribution : 5.5677 %
||T1||/||T2|| : 4.1183
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 | | 0.958899 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057206 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.154860 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.048729 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.047474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194353
Printed all double excitations greater than 0.047192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3713 %
Double Excitation Contribution : 66.6287 %
||T1||/||T2|| : 0.7077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.536689 |
| 1 1 | 1 5 | 33 | | 0.136042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.375142 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.434344 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.434344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9081
Printed all single excitations greater than 0.115536
Printed all double excitations greater than 0.163253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.2845 %
Double Excitation Contribution : 72.7155 %
||T1||/||T2|| : 0.6126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.432824 |
| 1 1 | 1 5 | 33 | | 0.211455 |
| 1 1 | 2 5 | 34 | | -0.109472 |
| 1 1 | 6 5 | 38 | | -0.133579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.510202 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.213193 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.399799 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.399799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.104469
Printed all double excitations greater than 0.170547
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= 0.659409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376552 10.246502
2 0.566152 15.405775
3 0.660511 17.973425
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= 0.660511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376549 10.246428
2 0.566129 15.405148
3 0.660491 17.972880
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.562935275880420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4495 %
Double Excitation Contribution : 5.5505 %
||T1||/||T2|| : 4.1251
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 | | 0.958982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057012 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.154468 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.048698 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.047515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194370
Printed all double excitations greater than 0.047119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9468 %
Double Excitation Contribution : 66.0532 %
||T1||/||T2|| : 0.7169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.541578 |
| 1 1 | 1 5 | 33 | | 0.136450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.375726 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.430324 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.430324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9074
Printed all single excitations greater than 0.116528
Printed all double excitations greater than 0.162546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9598 %
Double Excitation Contribution : 73.0402 %
||T1||/||T2|| : 0.6075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.429777 |
| 1 1 | 1 5 | 33 | | 0.210080 |
| 1 1 | 2 5 | 34 | | -0.110164 |
| 1 1 | 6 5 | 38 | | -0.133337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.508163 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.212594 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.402954 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.402954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.103846
Printed all double excitations greater than 0.170927
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= 0.566129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376797 10.253172
2 0.568470 15.468856
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= 0.568470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376792 10.253030
2 0.568430 15.467779
Converged root to diff. 0.000040 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.654996048264479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4785 %
Double Excitation Contribution : 5.5215 %
||T1||/||T2|| : 4.1366
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 | | 0.959119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.056663 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.153816 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.048640 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.047585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194400
Printed all double excitations greater than 0.046996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9426 %
Double Excitation Contribution : 65.0574 %
||T1||/||T2|| : 0.7329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.549946 |
| 1 1 | 1 5 | 33 | | 0.137111 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.376701 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.423339 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.423339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9064
Printed all single excitations greater than 0.118224
Printed all double excitations greater than 0.161316
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377248 10.265449
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377247 10.265426
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.846178997813752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5329 %
Double Excitation Contribution : 5.4671 %
||T1||/||T2|| : 4.1583
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 | | 0.959378 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.056113 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.152532 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.048525 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.047709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194456
Printed all double excitations greater than 0.046764
--------------------------
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= 0.705777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2074447310 5.6448582774
2 0.6156514828 16.7527290377
3 0.7045340241 19.1713460179
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.015981735891387
@@ 1 2 -459.607774984093794
@@ 1 3 -459.518892442817560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4586 %
Double Excitation Contribution (+/-): 0.0992 % / 0.4422 %
||T1||/||T2|| : 13.5544
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 | | 0.976686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021645 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020897 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016193 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019271 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3125 %
Double Excitation Contribution (+/-): 0.1230 % / 4.5645 %
||T1||/||T2|| : 4.5093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.924347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.103579 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044649 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.049901 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056466 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056466 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.049901 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056466 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.195256
Printed all double excitations greater than 0.043301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8973 %
Double Excitation Contribution (+/-): 0.1413 % / 0.9613 %
||T1||/||T2|| : 9.4704
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 | | 0.973078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026157 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.056293 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021002
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= 0.704534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207445 5.644866
2 0.615651 16.752716
3 0.704535 19.171362
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 -459.518891847692146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4586 %
Double Excitation Contribution (+/-): 0.0992 % / 0.4422 %
||T1||/||T2|| : 13.5544
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 | | 0.976686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021645 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020897 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016193 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019271 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3125 %
Double Excitation Contribution (+/-): 0.1230 % / 4.5645 %
||T1||/||T2|| : 4.5093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.924347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.103579 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044649 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.049901 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056466 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056466 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.049901 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056466 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.195256
Printed all double excitations greater than 0.043301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8973 %
Double Excitation Contribution (+/-): 0.1413 % / 0.9613 %
||T1||/||T2|| : 9.4704
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 | | 0.973078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026158 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.056293 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021002
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= 0.615651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207492 5.646136
2 0.615912 16.759819
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= 0.615912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207492 5.646134
2 0.615912 16.759821
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.607514341544857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4599 %
Double Excitation Contribution (+/-): 0.0990 % / 0.4411 %
||T1||/||T2|| : 13.5700
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 | | 0.976685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021563 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020861 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016180 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019253 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3477 %
Double Excitation Contribution (+/-): 0.1222 % / 4.5301 %
||T1||/||T2|| : 4.5271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.924464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.102880 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044468 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.049849 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056282 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056282 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.049849 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056282 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043139
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207684 5.651372
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207684 5.651371
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.015742389061359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4649 %
Double Excitation Contribution (+/-): 0.0985 % / 0.4367 %
||T1||/||T2|| : 13.6333
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 | | 0.976671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021246 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020711 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016124 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019184 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014631
*******************************************************************************
--------------------------
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= 0.669459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1740488233 4.7361094025
2 0.5844134478 15.9026988642
3 0.6568536262 17.8738963929
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.049377643573052
@@ 2 2 -459.639013019134950
@@ 2 3 -459.566572840660683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7816 %
Double Excitation Contribution : 11.2184 %
||T1||/||T2|| : 2.8132
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 | | 0.934012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.274393 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.071178 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.068270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188448
Printed all double excitations greater than 0.066988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3086 %
Double Excitation Contribution : 88.6914 %
||T1||/||T2|| : 0.3571
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 | | 0.273872 |
| 1 2 | 2 2 | 25 | | -0.156989 |
| 1 2 | 6 2 | 29 | | -0.103085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.894721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.067256
Printed all double excitations greater than 0.188352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3151 %
Double Excitation Contribution : 14.6849 %
||T1||/||T2|| : 2.4103
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 | | 0.917006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.236629 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.082616 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.198893 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.103149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.184732
Printed all double excitations greater than 0.076642
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= 0.656854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174085 4.737090
2 0.584693 15.910303
3 0.656894 17.874991
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.566532609203648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7952 %
Double Excitation Contribution : 11.2048 %
||T1||/||T2|| : 2.8151
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 | | 0.934088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.274167 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.071152 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.068255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188462
Printed all double excitations greater than 0.066947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3282 %
Double Excitation Contribution : 88.6718 %
||T1||/||T2|| : 0.3574
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 | | 0.273775 |
| 1 2 | 2 2 | 25 | | -0.157757 |
| 1 2 | 6 2 | 29 | | -0.103114 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.894540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.067315
Printed all double excitations greater than 0.188331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2872 %
Double Excitation Contribution : 14.7128 %
||T1||/||T2|| : 2.4077
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 | | 0.916864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.237669 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.082532 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.198389 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.103155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.184702
Printed all double excitations greater than 0.076714
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= 0.584693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174286 4.742562
2 0.586237 15.952323
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= 0.586237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174282 4.742455
2 0.586205 15.951447
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.637221572140561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8688 %
Double Excitation Contribution : 11.1312 %
||T1||/||T2|| : 2.8256
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 | | 0.934493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.272958 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.071012 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.068167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188541
Printed all double excitations greater than 0.066727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4411 %
Double Excitation Contribution : 88.5589 %
||T1||/||T2|| : 0.3594
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 | | 0.273273 |
| 1 2 | 2 2 | 25 | | -0.161970 |
| 1 2 | 6 2 | 29 | | -0.103319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.893489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.067649
Printed all double excitations greater than 0.188211
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175282 4.769668
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175280 4.769612
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.048146457689086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2120 %
Double Excitation Contribution : 10.7880 %
||T1||/||T2|| : 2.8757
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 | | 0.936381 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.267276 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.070339 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.067718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.188904
Printed all double excitations greater than 0.065690
*******************************************************************************
--------------------------
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= 0.652539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1584599320 4.3119140916
2 0.5333995971 14.5145413754
3 0.6462190748 17.5845155289
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.064966534882444
@@ 2 2 -459.690026869738972
@@ 2 3 -459.577207392061268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6225 %
Double Excitation Contribution (+/-): 0.1290 % / 2.2485 %
||T1||/||T2|| : 6.4079
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 | | 0.976927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.120224 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197608
Printed all double excitations greater than 0.030838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9747 %
Double Excitation Contribution (+/-): 1.6099 % / 75.4154 %
||T1||/||T2|| : 0.5461
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 | | 0.394206 |
| 1 2 | 2 2 | 25 | | -0.146337 |
| 1 2 | 6 2 | 29 | | -0.202937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.830676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.095864
Printed all double excitations greater than 0.175528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5810 %
Double Excitation Contribution (+/-): 0.4447 % / 2.9744 %
||T1||/||T2|| : 5.3149
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 | | 0.964002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.080865 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.054958 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.113301 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036981
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= 0.646219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158470 4.312175
2 0.533548 14.518570
3 0.646231 17.584851
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.577195068042329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6239 %
Double Excitation Contribution (+/-): 0.1290 % / 2.2471 %
||T1||/||T2|| : 6.4098
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 | | 0.976935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.120168 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197610
Printed all double excitations greater than 0.030829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9767 %
Double Excitation Contribution (+/-): 1.6106 % / 75.4128 %
||T1||/||T2|| : 0.5462
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 | | 0.394110 |
| 1 2 | 2 2 | 25 | | -0.146595 |
| 1 2 | 6 2 | 29 | | -0.202972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.830636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.095868
Printed all double excitations greater than 0.175526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5822 %
Double Excitation Contribution (+/-): 0.4437 % / 2.9742 %
||T1||/||T2|| : 5.3158
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 | | 0.964015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.080981 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.054885 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.113225 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196552
Printed all double excitations greater than 0.036975
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= 0.533548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158702 4.318494
2 0.536049 14.586638
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= 0.536049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158699 4.318413
2 0.536000 14.585294
Converged root to diff. 0.000049 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.687426750133284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6495 %
Double Excitation Contribution (+/-): 0.1284 % / 2.2221 %
||T1||/||T2|| : 6.4454
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 | | 0.977091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.119241 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0278 %
Double Excitation Contribution (+/-): 1.6211 % / 75.3511 %
||T1||/||T2|| : 0.5470
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 | | 0.392625 |
| 1 2 | 2 2 | 25 | | -0.151125 |
| 1 2 | 6 2 | 29 | | -0.203761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.829798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.095974
Printed all double excitations greater than 0.175468
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159371 4.336713
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159371 4.336706
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.064055458005271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7179 %
Double Excitation Contribution (+/-): 0.1270 % / 2.1550 %
||T1||/||T2|| : 6.5437
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 | | 0.977506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.116723 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197705
Printed all double excitations greater than 0.030213
*******************************************************************************
--------------------------
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= 0.669459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1740488233 4.7361094025
2 0.5844134478 15.9026988642
3 0.6568536262 17.8738963929
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.049377643573052
@@ 3 2 -459.639013019134893
@@ 3 3 -459.566572840660683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7816 %
Double Excitation Contribution : 11.2184 %
||T1||/||T2|| : 2.8132
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 | | 0.934012 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.068270 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.274393 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.071178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188448
Printed all double excitations greater than 0.066988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3086 %
Double Excitation Contribution : 88.6914 %
||T1||/||T2|| : 0.3571
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 | | 0.273872 |
| 1 3 | 2 2 | 27 | | -0.156989 |
| 1 3 | 6 2 | 31 | | -0.103085 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.894721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.067256
Printed all double excitations greater than 0.188352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3151 %
Double Excitation Contribution : 14.6849 %
||T1||/||T2|| : 2.4103
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 | | 0.917006 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.236629 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.082616 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.198893 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.103149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.184732
Printed all double excitations greater than 0.076642
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= 0.656854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174085 4.737090
2 0.584693 15.910303
3 0.656894 17.874991
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.566532609203648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7952 %
Double Excitation Contribution : 11.2048 %
||T1||/||T2|| : 2.8151
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 | | 0.934088 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.068255 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.274167 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.071152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188462
Printed all double excitations greater than 0.066947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3282 %
Double Excitation Contribution : 88.6718 %
||T1||/||T2|| : 0.3574
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 | | 0.273775 |
| 1 3 | 2 2 | 27 | | -0.157757 |
| 1 3 | 6 2 | 31 | | -0.103114 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.894540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.067315
Printed all double excitations greater than 0.188331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2872 %
Double Excitation Contribution : 14.7128 %
||T1||/||T2|| : 2.4077
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 | | 0.916864 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.237669 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.082532 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.198389 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.103155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.184702
Printed all double excitations greater than 0.076714
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= 0.584693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174286 4.742562
2 0.586237 15.952323
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= 0.586237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174282 4.742455
2 0.586205 15.951447
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.637221572140561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8688 %
Double Excitation Contribution : 11.1312 %
||T1||/||T2|| : 2.8256
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 | | 0.934493 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.068167 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.272958 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.071012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188541
Printed all double excitations greater than 0.066727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4411 %
Double Excitation Contribution : 88.5589 %
||T1||/||T2|| : 0.3594
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 | | 0.273273 |
| 1 3 | 2 2 | 27 | | -0.161970 |
| 1 3 | 6 2 | 31 | | -0.103319 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.893489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.067649
Printed all double excitations greater than 0.188211
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175282 4.769668
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175280 4.769612
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.048146457689086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2120 %
Double Excitation Contribution : 10.7880 %
||T1||/||T2|| : 2.8757
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 | | 0.936381 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.067718 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.267276 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.070339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.188904
Printed all double excitations greater than 0.065690
*******************************************************************************
--------------------------
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= 0.652539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1584599320 4.3119140916
2 0.5333995971 14.5145413754
3 0.6462190748 17.5845155289
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.064966534882444
@@ 3 2 -459.690026869738972
@@ 3 3 -459.577207392061268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6225 %
Double Excitation Contribution (+/-): 0.1290 % / 2.2485 %
||T1||/||T2|| : 6.4079
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 | | 0.976927 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.120224 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197608
Printed all double excitations greater than 0.030838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9747 %
Double Excitation Contribution (+/-): 1.6099 % / 75.4154 %
||T1||/||T2|| : 0.5461
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 | | 0.394206 |
| 1 3 | 2 2 | 27 | | -0.146337 |
| 1 3 | 6 2 | 31 | | -0.202937 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.830676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.095864
Printed all double excitations greater than 0.175528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5810 %
Double Excitation Contribution (+/-): 0.4447 % / 2.9744 %
||T1||/||T2|| : 5.3149
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 | | 0.964002 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.080865 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.054958 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.113301 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036981
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= 0.646219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158470 4.312175
2 0.533548 14.518570
3 0.646231 17.584851
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.577195068042329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6239 %
Double Excitation Contribution (+/-): 0.1290 % / 2.2471 %
||T1||/||T2|| : 6.4098
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 | | 0.976935 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.120168 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197610
Printed all double excitations greater than 0.030829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9767 %
Double Excitation Contribution (+/-): 1.6106 % / 75.4128 %
||T1||/||T2|| : 0.5462
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 | | 0.394110 |
| 1 3 | 2 2 | 27 | | -0.146595 |
| 1 3 | 6 2 | 31 | | -0.202972 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.830636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.095868
Printed all double excitations greater than 0.175526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5822 %
Double Excitation Contribution (+/-): 0.4437 % / 2.9742 %
||T1||/||T2|| : 5.3158
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 | | 0.964015 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.080981 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.054885 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.113225 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196552
Printed all double excitations greater than 0.036975
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= 0.533548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158702 4.318494
2 0.536049 14.586638
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= 0.536049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158699 4.318413
2 0.536000 14.585294
Converged root to diff. 0.000049 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.687426750133284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6495 %
Double Excitation Contribution (+/-): 0.1284 % / 2.2221 %
||T1||/||T2|| : 6.4454
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 | | 0.977091 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.119241 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0278 %
Double Excitation Contribution (+/-): 1.6211 % / 75.3511 %
||T1||/||T2|| : 0.5470
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 | | 0.392625 |
| 1 3 | 2 2 | 27 | | -0.151125 |
| 1 3 | 6 2 | 31 | | -0.203761 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.829798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.095974
Printed all double excitations greater than 0.175468
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159371 4.336713
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159371 4.336706
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.064055458005271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7179 %
Double Excitation Contribution (+/-): 0.1270 % / 2.1550 %
||T1||/||T2|| : 6.5437
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 | | 0.977506 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.116723 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197705
Printed all double excitations greater than 0.030213
*******************************************************************************
--------------------------
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= 0.845131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5551229610 15.1056641768
2 0.8392744155 22.8378185780
3 0.8423879124 22.9225411370
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.668303505841322
@@ 4 2 -459.384152051377328
@@ 4 3 -459.381038554526924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1712 %
Double Excitation Contribution : 99.8288 %
||T1||/||T2|| : 0.0414
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 | | -0.019354 |
| 2 3 | 2 2 | 16 | | -0.021887 |
| 3 2 | 1 2 | 9 | | -0.019354 |
| 3 2 | 2 2 | 10 | | -0.021887 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.966981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.008275
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4790 %
Double Excitation Contribution : 3.5210 %
||T1||/||T2|| : 5.2346
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 | | 0.694522 |
| 3 2 | 1 2 | 9 | | -0.694522 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039992 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039992 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039992 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196447
Printed all double excitations greater than 0.037529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5476 %
Double Excitation Contribution : 3.4524 %
||T1||/||T2|| : 5.2882
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 | | 0.694621 |
| 3 2 | 1 2 | 9 | | 0.694621 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038379 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037161
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= 0.842388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555277 15.109855
2 0.839277 22.837883
3 0.842391 22.922622
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.381035565067009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1714 %
Double Excitation Contribution : 99.8286 %
||T1||/||T2|| : 0.0414
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 | | -0.019377 |
| 2 3 | 2 2 | 16 | | -0.021890 |
| 3 2 | 1 2 | 9 | | -0.019377 |
| 3 2 | 2 2 | 10 | | -0.021890 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.966960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.008280
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4790 %
Double Excitation Contribution : 3.5210 %
||T1||/||T2|| : 5.2346
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 | | 0.694522 |
| 3 2 | 1 2 | 9 | | -0.694522 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039992 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039992 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039992 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196447
Printed all double excitations greater than 0.037529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5476 %
Double Excitation Contribution : 3.4524 %
||T1||/||T2|| : 5.2882
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 | | 0.694621 |
| 3 2 | 1 2 | 9 | | 0.694621 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038379 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037161
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= 0.839277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555451 15.114586
2 0.839279 22.837956
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.384146990724730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1716 %
Double Excitation Contribution : 99.8284 %
||T1||/||T2|| : 0.0415
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 | | -0.019393 |
| 2 3 | 2 2 | 16 | | -0.021899 |
| 3 2 | 1 2 | 9 | | -0.019393 |
| 3 2 | 2 2 | 10 | | -0.021899 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.966926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.008285
Printed all double excitations greater than 0.199828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4790 %
Double Excitation Contribution : 3.5210 %
||T1||/||T2|| : 5.2346
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 | | 0.694522 |
| 3 2 | 1 2 | 9 | | -0.694522 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039992 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039992 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039992 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196447
Printed all double excitations greater than 0.037529
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569019 15.483807
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568459 15.468549
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568482 15.469185
Converged root to diff. -0.000023 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.654944367305575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1938 %
Double Excitation Contribution : 99.8062 %
||T1||/||T2|| : 0.0441
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 | | -0.021354 |
| 2 3 | 2 2 | 16 | | -0.022593 |
| 3 2 | 1 2 | 9 | | -0.021354 |
| 3 2 | 2 2 | 10 | | -0.022593 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.964844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.008804
Printed all double excitations greater than 0.199806
*******************************************************************************
--------------------------
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= 0.844531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4986471526 13.5688792533
2 0.8039351935 21.8761894298
3 0.8418538053 22.9080073451
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.724779314334626
@@ 4 2 -459.419491273401945
@@ 4 3 -459.381572661570431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4591 %
Double Excitation Contribution (+/-): 0.1967 % / 99.3442 %
||T1||/||T2|| : 0.0679
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 | | 0.031820 |
| 2 3 | 2 2 | 16 | | 0.035782 |
| 3 2 | 1 2 | 9 | | -0.031820 |
| 3 2 | 2 2 | 10 | | -0.035782 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.965174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.013551
Printed all double excitations greater than 0.199540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1872 %
Double Excitation Contribution (+/-): 0.1049 % / 0.7079 %
||T1||/||T2|| : 11.0468
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 | | 0.703025 |
| 3 2 | 1 2 | 9 | | 0.703025 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019222 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8900 %
Double Excitation Contribution (+/-): 0.1793 % / 0.9307 %
||T1||/||T2|| : 9.4386
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 | | -0.703055 |
| 3 2 | 1 2 | 9 | | 0.703055 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.013846 |
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005538 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.013206 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007559 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005538 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006200 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007559 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006200 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.013206 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.010115 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008029 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.005122 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.011758 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.009181 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005919 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011758 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.005206 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | (-) 356 | 0.004340 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.016574 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004733 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005511 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007177 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.009570 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.006623 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005919 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011758 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.010115 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | 0.005206 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.016574 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.007177 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008029 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004733 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005122 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | (-) 902 | 0.004340 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005511 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.009570 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.006623 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.011758 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.009181 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.008998 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006581 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006427 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.017004 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.013127 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.006912 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.013397 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.007625 |
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.008172 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.019158 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.006912 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004900 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010437 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.005673 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.013397 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004766 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004900 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.010450 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.008998 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.008998 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.020859 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.007625 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.005875 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010437 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.005304 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.010450 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009222 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006581 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006581 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.008998 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006581 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.017004 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006427 |
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.008172 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.006059 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.005673 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.005994 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006914 |
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006192 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.015691 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004819 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005798 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.005919 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.015691 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016595 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.017240 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004325 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005133 |
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004819 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.005944 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.007421 |
| 3 1 2 1 | 1 1 2 5 | 9 33 | (+) 1642 | -0.004394 |
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.007750 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.004363 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.004217 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.015691 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004819 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.007555 |
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.006350 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004909 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.007555 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005798 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.005919 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.015691 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.017240 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004325 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005133 |
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004819 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016595 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004909 |
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.006350 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007421 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.004217 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.005944 |
| 2 3 3 3 | 1 2 2 2 | 15 51 | (+) 1954 | 0.004394 |
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.007750 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.004363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.004214
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= 0.841854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.498803 13.573110
2 0.803937 21.876238
3 0.841856 22.908062
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.381570653467577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4597 %
Double Excitation Contribution (+/-): 0.1968 % / 99.3435 %
||T1||/||T2|| : 0.0680
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 | | 0.031856 |
| 2 3 | 2 2 | 16 | | 0.035793 |
| 3 2 | 1 2 | 9 | | -0.031856 |
| 3 2 | 2 2 | 10 | | -0.035793 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.965150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.013560
Printed all double excitations greater than 0.199540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1872 %
Double Excitation Contribution (+/-): 0.1049 % / 0.7079 %
||T1||/||T2|| : 11.0468
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 | | 0.703025 |
| 3 2 | 1 2 | 9 | | 0.703025 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019222 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8899 %
Double Excitation Contribution (+/-): 0.1793 % / 0.9307 %
||T1||/||T2|| : 9.4385
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 | | -0.703055 |
| 3 2 | 1 2 | 9 | | 0.703055 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.013846 |
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005538 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.013206 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007559 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005538 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006200 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007559 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006200 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.013206 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.010114 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008029 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.005122 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.011758 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.009181 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005919 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011758 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.005206 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | (-) 356 | 0.004340 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.016573 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004733 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005511 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007178 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.009570 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.006623 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005919 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011758 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.010114 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | 0.005206 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.016573 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.007178 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008029 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004733 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005122 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | (-) 902 | 0.004340 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005511 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.009570 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.006623 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.011758 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.009181 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.008998 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006581 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006427 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.017004 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.013134 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.006909 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.013397 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.007624 |
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.008169 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.019159 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.006909 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004900 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010437 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.005673 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.013397 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004766 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004900 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.010450 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.008998 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.008998 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.020859 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.007624 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.005875 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010437 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.005304 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.010450 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009221 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006581 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006581 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.008998 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006581 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.017004 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006427 |
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.008169 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.006060 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.005673 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.005994 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006914 |
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006192 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.015691 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004819 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005798 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.005919 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.015691 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016595 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.017240 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004325 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005133 |
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004819 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.005944 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.007422 |
| 3 1 2 1 | 1 1 2 5 | 9 33 | (+) 1642 | -0.004394 |
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.007750 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.004363 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.004217 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.015691 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004819 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.007555 |
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.006350 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004909 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.007555 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005798 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.005919 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.015691 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.017240 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004325 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005133 |
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004819 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016595 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004909 |
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.006350 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007422 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.004217 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.005944 |
| 2 3 3 3 | 1 2 2 2 | 15 51 | (+) 1954 | 0.004394 |
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.007750 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.004363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.004214
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= 0.803937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500952 13.631608
2 0.803975 21.877278
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.419451282983573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4686 %
Double Excitation Contribution (+/-): 0.1983 % / 99.3331 %
||T1||/||T2|| : 0.0686
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 | | 0.032333 |
| 2 3 | 2 2 | 16 | | 0.035988 |
| 3 2 | 1 2 | 9 | | -0.032333 |
| 3 2 | 2 2 | 10 | | -0.035988 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.964762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.013691
Printed all double excitations greater than 0.199531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1880 %
Double Excitation Contribution (+/-): 0.1048 % / 0.7072 %
||T1||/||T2|| : 11.0523
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 | | 0.703028 |
| 3 2 | 1 2 | 9 | | 0.703028 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019216 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018022
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515211 14.019605
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.515211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514637 14.003976
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514660 14.004607
Converged root to diff. -0.000023 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.708766630533773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5338 %
Double Excitation Contribution (+/-): 0.2070 % / 99.2592 %
||T1||/||T2|| : 0.0733
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 | | 0.035822 |
| 2 3 | 2 2 | 16 | | 0.037193 |
| 3 2 | 1 2 | 9 | | -0.035822 |
| 3 2 | 2 2 | 10 | | -0.037193 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.962314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.014613
Printed all double excitations greater than 0.199465
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0414809343
Total MP2 energy: -460.2020005582
Total CC2 energy: -460.2028808867
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3826353 | 10.41203 | 83978.731 | 97.66 |
| ^1A1 | 2 | 0.7127993 | 19.39625 | 156441.355 | 89.88 |
| ^1A1 | 3 | 0.8015475 | 21.81122 | 175919.337 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2048550 | 5.57439 | 44960.467 | 99.64 |
| ^3A1 | 2 | 0.6541984 | 17.80165 | 143579.962 | 98.73 |
| ^3A1 | 3 | 0.7064077 | 19.22233 | 155038.567 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1892036 | 5.14849 | 41525.394 | 96.06 |
| ^1B1 | 2 | 0.6647661 | 18.08921 | 145899.289 | 94.42 |
| ^1B1 | 3 | 0.8212084 | 22.34622 | 180234.402 | 97.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1672013 | 4.54978 | 36696.446 | 99.07 |
| ^3B1 | 2 | 0.6530209 | 17.76960 | 143321.528 | 98.23 |
| ^3B1 | 3 | 0.7852867 | 21.36874 | 172350.509 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1892036 | 5.14849 | 41525.394 | 96.06 |
| ^1B2 | 2 | 0.6647661 | 18.08921 | 145899.289 | 94.42 |
| ^1B2 | 3 | 0.8212084 | 22.34622 | 180234.402 | 97.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1672013 | 4.54978 | 36696.446 | 99.07 |
| ^3B2 | 2 | 0.6530209 | 17.76960 | 143321.528 | 98.23 |
| ^3B2 | 3 | 0.7852867 | 21.36874 | 172350.509 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8499734 | 23.12895 | 186547.587 | 98.47 |
| ^1A2 | 2 | 0.8509340 | 23.15509 | 186758.432 | 98.33 |
| ^1A2 | 3 | 0.9607814 | 26.14419 | 210867.147 | 98.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8119122 | 22.09326 | 178194.132 | 99.61 |
| ^3A2 | 2 | 0.8529949 | 23.21117 | 187210.745 | 99.51 |
| ^3A2 | 3 | 0.9209286 | 25.05974 | 202120.454 | 99.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8202456305
2 ^1A1 -459.4900816208
3 ^1A1 -459.4013334016
1 ^3A1 -459.9980259224
2 ^3A1 -459.5486824401
3 ^3A1 -459.4964731903
1 ^1B1 -460.0136772692
2 ^1B1 -459.5381148063
3 ^1B1 -459.3816725210
1 ^3B1 -460.0356795746
2 ^3B1 -459.5498599484
3 ^3B1 -459.4175941789
1 ^1B2 -460.0136772692
2 ^1B2 -459.5381148063
3 ^1B2 -459.3816725210
1 ^3B2 -460.0356795746
2 ^3B2 -459.5498599484
3 ^3B2 -459.4175941789
1 ^1A2 -459.3529075307
2 ^1A2 -459.3519468506
3 ^1A2 -459.2420994632
1 ^3A2 -459.3909686748
2 ^3A2 -459.3498859607
3 ^3A2 -459.2819523293
Total SCF energy: -460.0414809343
Total RSTAR energy: -460.2028808867
Total CCSD energy: -460.2200020530
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3808555 | 10.36361 | 83588.127 | 95.23 |
| ^1A1 | 2 | 0.6111282 | 16.62964 | 134127.134 | 57.85 |
| ^1A1 | 3 | 0.7108208 | 19.34242 | 156007.134 | 12.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2070069 | 5.63295 | 45432.772 | 99.50 |
| ^3A1 | 2 | 0.6206765 | 16.88947 | 136222.739 | 96.15 |
| ^3A1 | 3 | 0.7057770 | 19.20517 | 154900.155 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1799864 | 4.89768 | 39502.445 | 91.01 |
| ^1B1 | 2 | 0.6331706 | 17.22945 | 138964.872 | 26.66 |
| ^1B1 | 3 | 0.6694590 | 18.21691 | 146929.272 | 61.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1625835 | 4.42412 | 35682.963 | 98.10 |
| ^3B1 | 2 | 0.5878356 | 15.99582 | 129015.005 | 27.22 |
| ^3B1 | 3 | 0.6525388 | 17.75648 | 143215.712 | 95.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1799864 | 4.89768 | 39502.445 | 91.01 |
| ^1B2 | 2 | 0.6331706 | 17.22945 | 138964.872 | 26.66 |
| ^1B2 | 3 | 0.6694590 | 18.21691 | 146929.272 | 61.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1625835 | 4.42412 | 35682.963 | 98.10 |
| ^3B2 | 2 | 0.5878356 | 15.99582 | 129015.005 | 27.22 |
| ^3B2 | 3 | 0.6525388 | 17.75648 | 143215.712 | 95.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6588587 | 17.92846 | 144602.761 | 0.48 |
| ^1A2 | 2 | 0.8417788 | 22.90597 | 184749.084 | 96.76 |
| ^1A2 | 3 | 0.8451308 | 22.99718 | 185484.767 | 96.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6033967 | 16.41926 | 132430.259 | 1.29 |
| ^3A2 | 2 | 0.8065730 | 21.94797 | 177022.317 | 99.27 |
| ^3A2 | 3 | 0.8445313 | 22.98087 | 185353.192 | 99.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8391465185
2 ^1A1 -459.6088738592
3 ^1A1 -459.5091812434
1 ^3A1 -460.0129951098
2 ^3A1 -459.5993255796
3 ^3A1 -459.5142250083
1 ^1B1 -460.0400156664
2 ^1B1 -459.5868315017
3 ^1B1 -459.5505430249
1 ^3B1 -460.0574185079
2 ^3B1 -459.6321664304
3 ^3B1 -459.5674632512
1 ^1B2 -460.0400156664
2 ^1B2 -459.5868315017
3 ^1B2 -459.5505430249
1 ^3B2 -460.0574185079
2 ^3B2 -459.6321664304
3 ^3B2 -459.5674632512
1 ^1A2 -459.5611433893
2 ^1A2 -459.3782232824
3 ^1A2 -459.3748712630
1 ^3A2 -459.6166053913
2 ^3A2 -459.4134290202
3 ^3A2 -459.3754707630
Total SCF energy: -460.0414809343
Total RSTAR energy: -460.2200020530
Total CC3 energy: -460.2234264669
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3772475 | 10.26543 | 82796.248 | 94.53 |
| ^1A1 | 2 | 0.5684304 | 15.46778 | 124756.055 | 34.94 |
| ^1A1 | 3 | 0.6604912 | 17.97288 | 144961.059 | 26.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2076841 | 5.65137 | 45581.386 | 99.46 |
| ^3A1 | 2 | 0.6159121 | 16.75982 | 135177.085 | 95.35 |
| ^3A1 | 3 | 0.7045346 | 19.17136 | 154627.474 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1752800 | 4.76961 | 38469.515 | 89.21 |
| ^1B1 | 2 | 0.5862049 | 15.95145 | 128657.102 | 11.44 |
| ^1B1 | 3 | 0.6568939 | 17.87499 | 144171.536 | 85.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1593710 | 4.33671 | 34977.893 | 97.72 |
| ^3B1 | 2 | 0.5359997 | 14.58529 | 117638.339 | 23.03 |
| ^3B1 | 3 | 0.6462314 | 17.58485 | 141831.397 | 96.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1752800 | 4.76961 | 38469.515 | 89.21 |
| ^1B2 | 2 | 0.5862049 | 15.95145 | 128657.102 | 11.44 |
| ^1B2 | 3 | 0.6568939 | 17.87499 | 144171.536 | 85.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1593710 | 4.33671 | 34977.893 | 97.72 |
| ^3B2 | 2 | 0.5359997 | 14.58529 | 117638.339 | 23.03 |
| ^3B2 | 3 | 0.6462314 | 17.58485 | 141831.397 | 96.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5684821 | 15.46918 | 124767.398 | 0.19 |
| ^1A2 | 2 | 0.8392795 | 22.83796 | 184200.552 | 96.48 |
| ^1A2 | 3 | 0.8423909 | 22.92262 | 184883.431 | 96.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5146598 | 14.00461 | 112954.777 | 0.53 |
| ^3A2 | 2 | 0.8039752 | 21.87728 | 176452.155 | 99.19 |
| ^3A2 | 3 | 0.8418558 | 22.90806 | 184765.993 | 98.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8461789978
2 ^1A1 -459.6549960483
3 ^1A1 -459.5629352759
1 ^3A1 -460.0157423891
2 ^3A1 -459.6075143415
3 ^3A1 -459.5188918477
1 ^1B1 -460.0481464577
2 ^1B1 -459.6372215721
3 ^1B1 -459.5665326092
1 ^3B1 -460.0640554580
2 ^3B1 -459.6874267501
3 ^3B1 -459.5771950680
1 ^1B2 -460.0481464577
2 ^1B2 -459.6372215721
3 ^1B2 -459.5665326092
1 ^3B2 -460.0640554580
2 ^3B2 -459.6874267501
3 ^3B2 -459.5771950680
1 ^1A2 -459.6549443673
2 ^1A2 -459.3841469907
3 ^1A2 -459.3810355651
1 ^3A2 -459.7087666305
2 ^3A2 -459.4194512830
3 ^3A2 -459.3815706535
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 407.567 124.553
Date and time (Linux) : Thu Jan 16 08:22:32 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 minutes 48 seconds
Total wall time used in DALTON: 2 minutes 5 seconds
Date and time (Linux) : Thu Jan 16 08:22:32 2020
Host name : nazare094.cluster
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