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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:14:56 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 0.05042392 Isotope 1
1 : 0.00000000 0.00000000 -1.74957608 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7495760837
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0504239163
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.888777 0.000000 1.000000 0.000000
IC 0.888777 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 568623.06 MHz ( 18.967224 cm-1)
@ Nuclear repulsion energy : 9.444444444444 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.89236951 -2.26817690 -7.56582375
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
-104.884616 -10.699109 -8.074438 -2.579658 -0.679982
-0.259870 -0.222224 -0.060692 -0.015559
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:14:56 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.785691578 1.58D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.001739
@ MULPOP H 0.14; Cl -0.14;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.947450311 3.09D-01 -1.62D-01 5 2 2 0
Virial theorem: -V/T = 1.997471
@ MULPOP H -0.09; Cl 0.09;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.956639373 8.35D-02 -9.19D-03 5 2 2 0
Virial theorem: -V/T = 1.998188
@ MULPOP H -0.08; Cl 0.08;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.957428530 1.59D-02 -7.89D-04 5 2 2 0
Virial theorem: -V/T = 1.998032
@ MULPOP H -0.06; Cl 0.06;
-----------------------------------------------------------------------------
@ 5 -459.957466450 1.61D-03 -3.79D-05 5 2 2 0
Virial theorem: -V/T = 1.998027
@ MULPOP H -0.06; Cl 0.06;
-----------------------------------------------------------------------------
@ 6 -459.957466757 1.59D-04 -3.07D-07 5 2 2 0
Virial theorem: -V/T = 1.998032
@ MULPOP H -0.05; Cl 0.05;
-----------------------------------------------------------------------------
@ 7 -459.957466760 4.14D-05 -3.22D-09 5 2 2 0
Virial theorem: -V/T = 1.998031
@ MULPOP H -0.05; Cl 0.05;
-----------------------------------------------------------------------------
@ 8 -459.957466760 1.10D-05 -2.04D-10 5 2 2 0
Virial theorem: -V/T = 1.998031
@ MULPOP H -0.05; Cl 0.05;
-----------------------------------------------------------------------------
@ 9 -459.957466760 7.53D-07 -1.63D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -459.957466760297 7.53D-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 -104.82677783 -10.56594207 -8.03795499 -1.20368803 -0.67993910
0.20565928 0.48415979 0.74271680 0.97363547 1.04354547
1.60978827 3.25667768 3.47060964
2 B1 -8.02831298 -0.48141065 0.73714680 0.87548275 1.92444478
3 B2 -8.02831298 -0.48141065 0.73714680 0.87548275 1.92444478
4 A2 0.97363547
E(LUMO) : 0.20565928 au (symmetry 1)
- E(HOMO) : -0.48141065 au (symmetry 3)
------------------------------------------
gap : 0.68706993 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.957466760297
@ Nuclear repulsion: 9.444444444444
@ Electronic energy: -469.401911204742
@ Final gradient norm: 0.000000752589
Date and time (Linux) : Thu Jan 16 08:14:56 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 0.0001 -0.0045 0.5844 -0.6677 0.0252 -1.3298
2 H :s -0.0001 -0.0021 0.0030 -0.2748 0.2832 2.2520 0.5727
3 H :pz -0.0000 -0.0001 -0.0011 0.0654 -0.0369 0.0107 0.1481
4 Cl :s 1.0000 -0.0001 0.0001 -0.0037 -0.0006 0.0273 -0.0290
5 Cl :s 0.0001 -1.0022 0.0080 -0.0318 0.0028 0.1588 -0.1849
6 Cl :s 0.0007 -0.0120 -0.0036 0.8327 0.3951 -0.0462 -0.2243
7 Cl :s 0.0003 0.0022 0.0010 -0.1033 0.2098 -1.7116 0.8614
8 Cl :pz -0.0001 0.0084 0.9997 0.0334 -0.0270 -0.0038 0.0702
9 Cl :pz 0.0000 0.0024 0.0002 -0.1501 0.7560 0.2377 0.3047
10 Cl :pz -0.0001 -0.0025 -0.0015 0.0815 -0.1347 0.7846 -1.2373
11 Cl :dxx -0.0003 0.0030 0.0008 -0.0060 0.0160 0.0320 0.0997
12 Cl :dyy -0.0003 0.0030 0.0008 -0.0060 0.0160 0.0320 0.0997
13 Cl :dzz -0.0003 0.0024 0.0002 0.0074 -0.0340 0.0302 -0.2594
Orbital 8 9 10 11 12 13
1 H :s 0.0108 0.0000 0.0614 1.7508 -2.0465 5.4099
2 H :s 0.0704 0.0000 -2.1509 -0.7910 0.0604 -2.9217
3 H :pz -0.1663 -0.0000 -0.2735 -0.6694 -0.9976 2.0862
4 Cl :s 0.1190 0.0000 -0.1954 0.0829 0.0403 -0.1737
5 Cl :s 0.7622 0.0000 -1.2831 0.5407 0.8409 -0.8510
6 Cl :s 1.7436 -0.0000 -2.9749 0.9788 3.8990 -0.5728
7 Cl :s -2.5879 -0.0000 5.5990 -1.7473 1.0249 1.3376
8 Cl :pz 0.0982 -0.0000 0.0745 -0.0950 -0.2930 0.7406
9 Cl :pz 1.2178 0.0000 0.8916 -0.1552 -1.3669 3.6887
10 Cl :pz -1.3174 0.0000 -1.9214 0.7976 0.0883 -1.6766
11 Cl :dxx 0.0681 -0.5000 -0.2673 0.3261 -1.0717 -0.3424
12 Cl :dyy 0.0681 0.5000 -0.2673 0.3261 -1.0717 -0.3424
13 Cl :dzz 0.3474 0.0000 -0.0193 -0.4403 -0.5325 -1.5416
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0002 -0.0331 -0.1283 -0.2702 1.2738
2 Cl :px 1.0000 0.0022 -0.1799 0.0547 -0.0817
3 Cl :px -0.0017 -0.9694 -1.7143 0.5037 -0.5563
4 Cl :px 0.0000 -0.0196 2.0250 -0.4119 0.0693
5 Cl :dxz -0.0004 0.0207 0.1204 0.8153 0.8858
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0002 -0.0331 -0.1283 -0.2702 1.2738
2 Cl :py 1.0000 0.0022 -0.1799 0.0547 -0.0817
3 Cl :py -0.0017 -0.9694 -1.7143 0.5037 -0.5563
4 Cl :py 0.0000 -0.0196 2.0250 -0.4119 0.0693
5 Cl :dyz -0.0004 0.0207 0.1204 0.8153 0.8858
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:14:56 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -460.1114969318502403
Iter. 1: Coupled cluster CC2 energy : -460.1114966163340796
Iter. 2: Coupled cluster CC2 energy : -460.1118572861520306
Iter. 3: Coupled cluster CC2 energy : -460.1118622042201878
Iter. 4: Coupled cluster CC2 energy : -460.1118585846717792
Iter. 5: Coupled cluster CC2 energy : -460.1118586372482469
Iter. 6: Coupled cluster CC2 energy : -460.1118586825177772
Iter. 7: Coupled cluster CC2 energy : -460.1118586799188961
CC2 energy converged to within 0.10D-07 is -460.111858679919
Final 2-norm of the CC vector function: 3.13415360D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9574667603
Total MP2 energy: -460.1114969319
Total CC2 energy: -460.1118586799
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5865525191 15.9609059563
2 0.8122445436 22.1022983480
3 0.8539704586 23.2377182518
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.525306160828336
@@ 1 2 -459.299614136331456
@@ 1 3 -459.257888221358428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2835 %
Double Excitation Contribution : 2.7165 %
||T1||/||T2|| : 5.9844
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 | | 0.980441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.041896 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.037148 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.063872 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.038959 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.044196 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.039513 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.038959 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.044196 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.039513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8893 %
Double Excitation Contribution : 2.1107 %
||T1||/||T2|| : 6.8101
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 | | 0.909524 |
| 2 2 | 2 2 | 45 | | -0.220887 |
| 3 3 | 2 2 | 51 | | -0.220887 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.035890 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.041044 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.039074 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.039074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7210 %
Double Excitation Contribution : 1.2790 %
||T1||/||T2|| : 8.7856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.700808 |
| 3 3 | 1 2 | 50 | | -0.700807 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.026695 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.026695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022619
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5511104613 14.9964785056
2 0.7103635448 19.3299753450
3 0.7642405210 20.7960424459
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.560748218581807
@@ 1 2 -459.401495135168034
@@ 1 3 -459.347618158914202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2736 %
Double Excitation Contribution (+/-): 0.1927 % / 0.5337 %
||T1||/||T2|| : 11.6904
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 | | 0.960398 |
| 1 1 | 2 5 | 34 | | -0.217844 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.019206 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.022133 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018468 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.018452 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.020109 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.017553 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018468 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.018452 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.020109 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.017553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5241 %
Double Excitation Contribution (+/-): 0.1067 % / 0.3691 %
||T1||/||T2|| : 14.4620
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 | | 0.224653 |
| 1 1 | 2 5 | 34 | | 0.928539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.016395 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.014239 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017697 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7666 %
Double Excitation Contribution (+/-): 0.0793 % / 0.1541 %
||T1||/||T2|| : 20.6750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 35 | | 0.209813 |
| 2 2 | 1 2 | 44 | | 0.669501 |
| 3 3 | 1 2 | 50 | | 0.669508 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.010620 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.010621 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.010252 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.010622 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.010622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199766
Printed all double excitations greater than 0.009662
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4013255847 10.9206246796
2 0.6141681282 16.7123649056
3 0.8454341853 23.0054344408
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.710533095178789
@@ 2 2 -459.497690551732148
@@ 2 3 -459.266424494606326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8847 %
Double Excitation Contribution : 2.1153 %
||T1||/||T2|| : 6.8026
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 | | 0.982836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.029850 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.040361 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.050841 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.030769 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.043252 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.037493 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.030571 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.030571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution : 1.6291 %
||T1||/||T2|| : 7.7707
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 | | 0.976004 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.026965 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.030766 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.046418 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.029949 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.029949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9347 %
Double Excitation Contribution : 2.0653 %
||T1||/||T2|| : 6.8861
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 | | 0.981102 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.043008 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.038330 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.030717 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028830 |
| 1 2 2 2 | 3 2 2 1 | 26 42 | 1379 | -0.029196 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.029196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028742
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3833170834 10.4305884301
2 0.5664727573 15.4145078427
3 0.8173710453 22.2417975551
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.728541596538093
@@ 2 2 -459.545385922642140
@@ 2 3 -459.294487634643758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3533 %
Double Excitation Contribution (+/-): 0.1807 % / 0.4661 %
||T1||/||T2|| : 12.3945
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 | | 0.978715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.019423 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.025364 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.019278 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5924 %
Double Excitation Contribution (+/-): 0.0939 % / 0.3137 %
||T1||/||T2|| : 15.6312
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 | | 0.971113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.012820 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.014446 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.014446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199592
Printed all double excitations greater than 0.012769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4668 %
Double Excitation Contribution (+/-): 0.1303 % / 0.4029 %
||T1||/||T2|| : 13.6582
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 | | 0.975628 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.021350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199466
Printed all double excitations greater than 0.014604
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4013255847 10.9206246796
2 0.6141681282 16.7123649056
3 0.8454341853 23.0054344408
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.710533095178846
@@ 3 2 -459.497690551732148
@@ 3 3 -459.266424494606326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8847 %
Double Excitation Contribution : 2.1153 %
||T1||/||T2|| : 6.8026
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 | | 0.982836 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.030571 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.037493 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.029850 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.040361 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.043252 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.050841 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.030769 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.030571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3709 %
Double Excitation Contribution : 1.6291 %
||T1||/||T2|| : 7.7707
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 | | 0.976004 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.026965 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.029949 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.030766 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.046418 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.029949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9347 %
Double Excitation Contribution : 2.0653 %
||T1||/||T2|| : 6.8861
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 | | 0.981102 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.029196 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.038330 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.030717 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.043008 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028830 |
| 1 2 3 2 | 6 2 2 2 | 31 45 | 1483 | 0.029196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028742
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3833170834 10.4305884301
2 0.5664727573 15.4145078427
3 0.8173710453 22.2417975551
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.728541596538093
@@ 3 2 -459.545385922642140
@@ 3 3 -459.294487634643758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3533 %
Double Excitation Contribution (+/-): 0.1807 % / 0.4661 %
||T1||/||T2|| : 12.3945
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 | | 0.978715 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.019423 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020869 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.025364 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.019278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5924 %
Double Excitation Contribution (+/-): 0.0939 % / 0.3137 %
||T1||/||T2|| : 15.6312
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 | | 0.971113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.012820 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.014446 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.014446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199592
Printed all double excitations greater than 0.012769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4668 %
Double Excitation Contribution (+/-): 0.1303 % / 0.4029 %
||T1||/||T2|| : 13.6582
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 | | 0.975628 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.021350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199466
Printed all double excitations greater than 0.014604
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8533057117 23.2196295697
2 0.8539704981 23.2377193268
3 0.9238988074 25.1405654188
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.258552968216009
@@ 4 2 -459.257888181853332
@@ 4 3 -459.187959872536624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5715 %
Double Excitation Contribution : 1.4285 %
||T1||/||T2|| : 8.3067
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 | | 0.698741 |
| 3 2 | 1 2 | 9 | | -0.698741 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.026632 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.026632 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.026632 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.026632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5683 %
Double Excitation Contribution : 1.4317 %
||T1||/||T2|| : 8.2974
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 | | 0.700222 |
| 3 2 | 1 2 | 9 | | 0.700309 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.026676 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.026672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6566 %
Double Excitation Contribution : 1.3434 %
||T1||/||T2|| : 8.5696
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 | | 0.699165 |
| 3 2 | 2 2 | 10 | | -0.699170 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.028109 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.028109 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.028109 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.028109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023181
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8159529870 22.2032102259
2 0.8559720435 23.2921841491
3 0.8839175391 24.0526197665
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.295905692940721
@@ 4 2 -459.255886636402124
@@ 4 3 -459.227941140814323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6258 %
Double Excitation Contribution (+/-): 0.0919 % / 0.2823 %
||T1||/||T2|| : 16.3163
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 | | 0.702234 |
| 3 2 | 1 2 | 9 | | 0.702233 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.012603 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.012603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199625
Printed all double excitations greater than 0.012235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5749 %
Double Excitation Contribution (+/-): 0.0894 % / 0.3357 %
||T1||/||T2|| : 15.3045
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 | | 0.702696 |
| 3 2 | 1 2 | 9 | | -0.702695 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010040 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003199 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009382 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003199 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004103 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005493 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004103 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.006096 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002668 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005493 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009382 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.006096 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002668 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004944 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008388 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007773 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004633 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005623 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.007773 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.003801 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.005670 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.003062 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.005670 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006250 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.004738 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003327 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005219 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003327 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005623 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.007773 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.005670 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003327 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.004944 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.006250 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008388 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.003801 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004738 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007773 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.005670 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003327 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004633 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005219 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003062 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005207 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.004502 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005397 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005079 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.009822 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.008902 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004537 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005207 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.005207 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.010788 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.008904 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.002819 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.007681 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.003495 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.004274 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.004538 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004704 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.002819 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.004973 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.004502 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.003825 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004502 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.005207 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.004502 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009822 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.005079 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005397 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | -0.003107 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.007619 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.007681 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.003825 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.005079 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.005079 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.003495 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.002716 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007780 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004964 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003600 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005623 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007780 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.003378 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010568 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003653 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004733 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005230 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.004964 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.003669 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.002813 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005746 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.004860 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.003507 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006731 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003866 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007780 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004964 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004614 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005433 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004614 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003600 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005623 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007780 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.003378 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.003669 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.002813 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004733 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005230 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.004964 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010568 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005433 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006731 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003866 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.005746 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | -0.004861 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | 0.003507 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199574
Printed all double excitations greater than 0.002608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7117 %
Double Excitation Contribution (+/-): 0.0627 % / 0.2256 %
||T1||/||T2|| : 18.5966
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 | | 0.699302 |
| 3 2 | 2 2 | 10 | | 0.699305 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.013271 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.013270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199711
Printed all double excitations greater than 0.010739
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 : -460.1118586799188961
Iter. 1: Coupled cluster CCSD energy : -460.1234760252173714
Iter. 2: Coupled cluster CCSD energy : -460.1258732790198565
Iter. 3: Coupled cluster CCSD energy : -460.1259554111279613
Iter. 4: Coupled cluster CCSD energy : -460.1259547233727289
Iter. 5: Coupled cluster CCSD energy : -460.1259520406071601
Iter. 6: Coupled cluster CCSD energy : -460.1259528327173598
Iter. 7: Coupled cluster CCSD energy : -460.1259528150378060
Iter. 8: Coupled cluster CCSD energy : -460.1259528041361477
Iter. 9: Coupled cluster CCSD energy : -460.1259528067049587
CCSD energy converged to within 0.10D-07 is -460.125952806705
Final 2-norm of the CC vector function: 1.41444086D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9574667603
Total RSTAR energy: -460.1118586799
Total CCSD energy: -460.1259528067
+--------------------------------------------+
! 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 0.5794751500 15.7683209460
2 0.8030156496 21.8511673688
3 0.8484269106 23.0868706387
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.546477656732407
@@ 1 2 -459.322937157070101
@@ 1 3 -459.277525896093664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7373 %
Double Excitation Contribution : 4.2627 %
||T1||/||T2|| : 4.7391
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 | | 0.972774 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048787 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.042493 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.079007 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.043487 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.046349 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.051734 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.043487 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.046349 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.051734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195691
Printed all double excitations greater than 0.041293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9561 %
Double Excitation Contribution : 4.0439 %
||T1||/||T2|| : 4.8712
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 | | 0.899249 |
| 2 2 | 2 2 | 45 | | -0.216777 |
| 3 3 | 2 2 | 51 | | -0.216777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.044960 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.059639 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.045507 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.045507 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.041152 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.041328 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.041328 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.041152 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.041328 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.041328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3740 %
Double Excitation Contribution : 2.6260 %
||T1||/||T2|| : 6.0894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.696476 |
| 3 3 | 1 2 | 50 | | -0.696476 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.040068 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | -0.032931 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.040068 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | -0.032931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032410
--------------------------
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 0.5455246672 14.8444813149
2 0.7049888201 19.1837216476
3 0.7626034784 20.7514962504
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.580428139517210
@@ 1 2 -459.420963986600441
@@ 1 3 -459.363349328310846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9393 %
Double Excitation Contribution (+/-): 0.1974 % / 0.8633 %
||T1||/||T2|| : 9.6581
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 | | 0.960238 |
| 1 1 | 2 5 | 34 | | -0.213775 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022377 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.027497 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021086 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.022140 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.023690 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021086 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.022140 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.023690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2133 %
Double Excitation Contribution (+/-): 0.1145 % / 0.6722 %
||T1||/||T2|| : 11.2303
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 | | 0.218952 |
| 1 1 | 2 5 | 34 | | 0.931718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.021923 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019183 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022305 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6299 %
Double Excitation Contribution (+/-): 0.1070 % / 0.2631 %
||T1||/||T2|| : 16.4083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 35 | | 0.201170 |
| 2 2 | 1 2 | 44 | | 0.671257 |
| 3 3 | 1 2 | 50 | | 0.671258 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.012423 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013201 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013201 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013201 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199630
Printed all double excitations greater than 0.012166
*******************************************************************************
--------------------------
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 0.3984782241 10.8431440554
2 0.6101105890 16.6019536470
3 0.8359045069 22.7461187000
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.727474582602383
@@ 2 2 -459.515842217734814
@@ 2 3 -459.290048299808859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0232 %
Double Excitation Contribution : 2.9768 %
||T1||/||T2|| : 5.7091
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 | | 0.978371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.042277 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.060910 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.034681 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.046165 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.050463 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.036489 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.036489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3081 %
Double Excitation Contribution : 2.6919 %
||T1||/||T2|| : 6.0123
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 | | 0.970841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042494 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064378 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.035621 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.035621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9953 %
Double Excitation Contribution : 4.0047 %
||T1||/||T2|| : 4.8960
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 | | 0.971486 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.059130 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.054850 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040024
*******************************************************************************
--------------------------
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 0.3810643899 10.3692895231
2 0.5638564140 15.3433135209
3 0.8097906328 22.0355240376
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.744888416777371
@@ 2 2 -459.562096392694230
@@ 2 3 -459.316162173945543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1673 %
Double Excitation Contribution (+/-): 0.1765 % / 0.6562 %
||T1||/||T2|| : 10.9126
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 | | 0.977895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.020859 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.030184 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.018793 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.022885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3966 %
Double Excitation Contribution (+/-): 0.0924 % / 0.5110 %
||T1||/||T2|| : 12.8344
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 | | 0.970679 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016261 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.016752 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018545 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0328 %
Double Excitation Contribution (+/-): 0.1440 % / 0.8233 %
||T1||/||T2|| : 10.1186
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 | | 0.975120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.019815 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.031904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019670
*******************************************************************************
--------------------------
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 0.3984782241 10.8431440554
2 0.6101105890 16.6019536470
3 0.8359045069 22.7461187000
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.727474582602383
@@ 3 2 -459.515842217734814
@@ 3 3 -459.290048299808859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0232 %
Double Excitation Contribution : 2.9768 %
||T1||/||T2|| : 5.7091
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 | | 0.978371 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.036489 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.050463 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.042277 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.046165 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.060910 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.034681 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.036489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3081 %
Double Excitation Contribution : 2.6919 %
||T1||/||T2|| : 6.0123
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 | | 0.970841 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.035621 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042494 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064378 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.035621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9953 %
Double Excitation Contribution : 4.0047 %
||T1||/||T2|| : 4.8960
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 | | 0.971486 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.054850 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044731 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.059130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040024
*******************************************************************************
--------------------------
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 0.3810643899 10.3692895231
2 0.5638564140 15.3433135209
3 0.8097906328 22.0355240376
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.744888416777371
@@ 3 2 -459.562096392694230
@@ 3 3 -459.316162173945543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1673 %
Double Excitation Contribution (+/-): 0.1765 % / 0.6562 %
||T1||/||T2|| : 10.9126
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 | | 0.977895 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.020859 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.022885 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.030184 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.018793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3966 %
Double Excitation Contribution (+/-): 0.0924 % / 0.5110 %
||T1||/||T2|| : 12.8344
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 | | 0.970679 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016261 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018545 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.016752 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0328 %
Double Excitation Contribution (+/-): 0.1440 % / 0.8233 %
||T1||/||T2|| : 10.1186
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 | | 0.975120 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.019815 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.031904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019670
*******************************************************************************
--------------------------
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 0.8465883372 23.0368405117
2 0.8484271664 23.0868775999
3 0.9183722182 24.9901792763
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.279364469488712
@@ 4 2 -459.277525640276508
@@ 4 3 -459.207580588538121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1220 %
Double Excitation Contribution : 2.8780 %
||T1||/||T2|| : 5.8091
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 | | 0.694217 |
| 3 2 | 1 2 | 9 | | -0.694217 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023051 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012727 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012727 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018360 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008616 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023051 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018360 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008616 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015882 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032977 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032977 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008084 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019221 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019221 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016393 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.011896 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012185 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032977 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019221 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016393 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015882 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008084 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.011896 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032977 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019221 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012185 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.033294 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015580 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013018 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027011 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008673 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014446 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.033294 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.033294 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014446 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015580 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008351 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015580 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013018 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013018 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.033294 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015580 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013018 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027011 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008673 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008351 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027011 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027011 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008673 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008673 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023982 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016935 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023982 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.021578 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009685 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014630 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007006 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.006812 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013007 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016935 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.021578 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006812 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007214 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007139 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014630 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023982 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016935 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023982 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.021578 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.006812 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013007 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016935 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.021578 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009685 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014630 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006812 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007214 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007139 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014630 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.006786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0550 %
Double Excitation Contribution : 2.9450 %
||T1||/||T2|| : 5.7408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695335 |
| 3 2 | 1 2 | 9 | | 0.695335 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.040002 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.040002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.034322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4726 %
Double Excitation Contribution : 2.5274 %
||T1||/||T2|| : 6.2102
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 | | 0.695713 |
| 3 2 | 2 2 | 10 | | -0.695713 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.035284 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.035284 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.035284 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.035284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197456
Printed all double excitations greater than 0.031795
*******************************************************************************
--------------------------
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 0.8118602879 22.0918422184
2 0.8477926169 23.0696106295
3 0.8803337284 23.9550993168
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.314092518820928
@@ 4 2 -459.278160189780522
@@ 4 3 -459.245619078293146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3598 %
Double Excitation Contribution (+/-): 0.0979 % / 0.5423 %
||T1||/||T2|| : 12.4581
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 | | 0.701537 |
| 3 2 | 1 2 | 9 | | 0.701537 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.016716 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.016716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0731 %
Double Excitation Contribution (+/-): 0.1310 % / 0.7959 %
||T1||/||T2|| : 10.3386
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 | | 0.701818 |
| 3 2 | 1 2 | 9 | | -0.701818 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.023932 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.023932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4779 %
Double Excitation Contribution (+/-): 0.0691 % / 0.4530 %
||T1||/||T2|| : 13.8028
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 | | 0.699177 |
| 3 2 | 2 2 | 10 | | 0.699176 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.018315 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.018315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014452
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 : -460.1259528067049587
Iter. 1: Coupled cluster CC3 energy : -460.1280972649322507
Iter. 2: Coupled cluster CC3 energy : -460.1282317730965019
Iter. 3: Coupled cluster CC3 energy : -460.1282555450811742
Iter. 4: Coupled cluster CC3 energy : -460.1282554203409632
Iter. 5: Coupled cluster CC3 energy : -460.1282552901161012
Iter. 6: Coupled cluster CC3 energy : -460.1282552431826502
Iter. 7: Coupled cluster CC3 energy : -460.1282552159240140
Iter. 8: Coupled cluster CC3 energy : -460.1282552164876165
CC3 energy converged to within 0.10D-07 is -460.128255216488
Final 2-norm of the CC vector function: 8.88172606D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9574667603
Total RSTAR energy: -460.1259528067
Total CC3 energy: -460.1282552165
+--------------------------------------------+
! 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= 0.848427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5781737718 15.7329086445
2 0.8014558060 21.8087218649
3 0.8460111489 23.0211344185
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.550081444691557
@@ 1 2 -459.326799410466890
@@ 1 3 -459.282244067592785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1524 %
Double Excitation Contribution : 4.8476 %
||T1||/||T2|| : 4.4304
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 | | 0.969720 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.051782 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.049210 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.083913 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.045540 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.050664 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.055466 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.045540 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.050664 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.055466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5787 %
Double Excitation Contribution : 4.4213 %
||T1||/||T2|| : 4.6495
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 | | 0.896783 |
| 2 2 | 2 2 | 45 | | -0.215757 |
| 3 3 | 2 2 | 51 | | -0.215757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.046611 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.062529 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047172 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047172 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.042777 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.043142 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.043142 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.042777 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.043142 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.043142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7861 %
Double Excitation Contribution : 3.2139 %
||T1||/||T2|| : 5.4877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.694219 |
| 3 3 | 1 2 | 50 | | -0.694219 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.058217 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.058217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035855
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= 0.846011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578174 15.732920
2 0.801457 21.808762
3 0.846013 23.021195
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.282241856332803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1524 %
Double Excitation Contribution : 4.8476 %
||T1||/||T2|| : 4.4304
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 | | 0.969720 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.051782 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.049210 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.083913 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.045540 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.050664 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.055466 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.045540 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.050664 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.055466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5787 %
Double Excitation Contribution : 4.4213 %
||T1||/||T2|| : 4.6495
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 | | 0.896783 |
| 2 2 | 2 2 | 45 | | -0.215757 |
| 3 3 | 2 2 | 51 | | -0.215757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.046611 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.062529 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047172 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047172 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.042777 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.043142 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.043142 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.042777 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.043142 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.043142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7861 %
Double Excitation Contribution : 3.2139 %
||T1||/||T2|| : 5.4877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.694219 |
| 3 3 | 1 2 | 50 | | -0.694219 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.058217 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.058217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035855
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= 0.801457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578204 15.733743
2 0.801491 21.809690
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.326763836992086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1613 %
Double Excitation Contribution : 4.8387 %
||T1||/||T2|| : 4.4347
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 | | 0.969767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.051734 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.049099 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.083834 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.045499 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.050592 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.055411 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.045499 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.050592 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.055411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195101
Printed all double excitations greater than 0.043994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5832 %
Double Excitation Contribution : 4.4168 %
||T1||/||T2|| : 4.6520
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 | | 0.896805 |
| 2 2 | 2 2 | 45 | | -0.215763 |
| 3 3 | 2 2 | 51 | | -0.215763 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.046582 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.062497 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047147 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047147 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.042754 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.043124 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.043124 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.042754 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.043124 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.043124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042033
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578335 15.737304
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578335 15.737303
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.549919949237164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2073 %
Double Excitation Contribution : 4.7927 %
||T1||/||T2|| : 4.4570
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 | | 0.970005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.051516 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.048485 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.083521 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.045365 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.050258 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.055141 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.045365 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.050258 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.055141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195148
Printed all double excitations greater than 0.043784
--------------------------
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= 0.762603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5446926293 14.8218404132
2 0.7040440791 19.1580139374
3 0.7610672525 20.7096934185
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.583562587151789
@@ 1 2 -459.424211137378336
@@ 1 3 -459.367187963946947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8161 %
Double Excitation Contribution (+/-): 0.2185 % / 0.9654 %
||T1||/||T2|| : 9.1360
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 | | 0.959591 |
| 1 1 | 2 5 | 34 | | -0.213444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023785 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029206 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021980 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023924 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025334 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021980 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023924 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1486 %
Double Excitation Contribution (+/-): 0.1225 % / 0.7290 %
||T1||/||T2|| : 10.7912
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 | | 0.217371 |
| 1 1 | 2 5 | 34 | | 0.931092 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022742 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019974 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022997 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6089 %
Double Excitation Contribution (+/-): 0.1121 % / 0.2791 %
||T1||/||T2|| : 15.9581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 35 | | 0.199905 |
| 2 2 | 1 2 | 44 | | 0.671425 |
| 3 3 | 1 2 | 50 | | 0.671425 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.012665 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013418 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013418 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013418 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199608
Printed all double excitations greater than 0.012508
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= 0.761067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544692 14.821824
2 0.704044 19.158019
3 0.761068 20.709714
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 -459.367187221699908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8161 %
Double Excitation Contribution (+/-): 0.2185 % / 0.9654 %
||T1||/||T2|| : 9.1360
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 | | 0.959591 |
| 1 1 | 2 5 | 34 | | -0.213442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023785 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029206 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021980 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023924 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025334 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021980 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023924 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1486 %
Double Excitation Contribution (+/-): 0.1225 % / 0.7290 %
||T1||/||T2|| : 10.7912
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 | | 0.217369 |
| 1 1 | 2 5 | 34 | | 0.931093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022742 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019974 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022997 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6089 %
Double Excitation Contribution (+/-): 0.1121 % / 0.2791 %
||T1||/||T2|| : 15.9581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 35 | | 0.199905 |
| 2 2 | 1 2 | 44 | | 0.671425 |
| 3 3 | 1 2 | 50 | | 0.671426 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.012665 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013418 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013418 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013418 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199608
Printed all double excitations greater than 0.012508
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= 0.704044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544715 14.822452
2 0.704075 19.158854
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.424180258284707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8182 %
Double Excitation Contribution (+/-): 0.2181 % / 0.9637 %
||T1||/||T2|| : 9.1443
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 | | 0.959606 |
| 1 1 | 2 5 | 34 | | -0.213439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023758 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029179 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021962 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023892 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025310 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021962 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023892 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1497 %
Double Excitation Contribution (+/-): 0.1223 % / 0.7280 %
||T1||/||T2|| : 10.7984
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 | | 0.217391 |
| 1 1 | 2 5 | 34 | | 0.931098 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022730 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019960 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022984 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018442
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544785 14.824366
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.583469763468770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8248 %
Double Excitation Contribution (+/-): 0.2170 % / 0.9582 %
||T1||/||T2|| : 9.1702
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 | | 0.959647 |
| 1 1 | 2 5 | 34 | | -0.213413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023683 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029096 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021921 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023791 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025226 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021921 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023791 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021681
*******************************************************************************
--------------------------
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= 0.835905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3972953749 10.8109570915
2 0.6081074260 16.5474448096
3 0.8343573523 22.7040184806
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.730959841576862
@@ 2 2 -459.520147790494832
@@ 2 3 -459.293897864231724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6884 %
Double Excitation Contribution : 3.3116 %
||T1||/||T2|| : 5.4034
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 | | 0.976478 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.038853 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045437 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.064349 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036684 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.049785 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.054000 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037288 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196661
Printed all double excitations greater than 0.036395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1156 %
Double Excitation Contribution : 2.8844 %
||T1||/||T2|| : 5.8025
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 | | 0.969914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043997 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067422 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036189 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197094
Printed all double excitations greater than 0.033967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5539 %
Double Excitation Contribution : 4.4461 %
||T1||/||T2|| : 4.6359
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 | | 0.969020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.045218 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.042716 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062327 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.056462 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.045550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042172
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= 0.834357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397296 10.810971
2 0.608109 16.547480
3 0.834358 22.704042
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.293897015699599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6884 %
Double Excitation Contribution : 3.3116 %
||T1||/||T2|| : 5.4034
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 | | 0.976478 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.038853 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045437 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.064349 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036684 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.049785 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.054000 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037288 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196661
Printed all double excitations greater than 0.036395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1156 %
Double Excitation Contribution : 2.8844 %
||T1||/||T2|| : 5.8025
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 | | 0.969914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043997 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067422 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036189 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197094
Printed all double excitations greater than 0.033967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5539 %
Double Excitation Contribution : 4.4461 %
||T1||/||T2|| : 4.6359
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 | | 0.969021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.045218 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.042716 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062327 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.056462 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.045550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042172
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= 0.608109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397417 10.814279
2 0.608300 16.552694
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= 0.608300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397417 10.814278
2 0.608300 16.552690
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.519955018842325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7143 %
Double Excitation Contribution : 3.2857 %
||T1||/||T2|| : 5.4254
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 | | 0.976623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.038303 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045223 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.064068 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036544 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.049484 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.053736 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037228 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.036253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1291 %
Double Excitation Contribution : 2.8709 %
||T1||/||T2|| : 5.8165
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 | | 0.969984 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043894 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067234 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036151 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197108
Printed all double excitations greater than 0.033888
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397521 10.817095
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397521 10.817094
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.730734300490383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7349 %
Double Excitation Contribution : 3.2651 %
||T1||/||T2|| : 5.4431
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 | | 0.976736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.037875 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045053 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.063846 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036436 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.049249 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.053522 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037178 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.036139
*******************************************************************************
--------------------------
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= 0.809791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3800948564 10.3429071750
2 0.5623133448 15.3013244719
3 0.8084814400 21.9998990914
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.748160360041027
@@ 2 2 -459.565941871680252
@@ 2 3 -459.319773776451996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0746 %
Double Excitation Contribution (+/-): 0.1966 % / 0.7288 %
||T1||/||T2|| : 10.3469
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 | | 0.977142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.021065 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022428 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032000 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020405 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.024647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3492 %
Double Excitation Contribution (+/-): 0.1002 % / 0.5506 %
||T1||/||T2|| : 12.3552
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 | | 0.970572 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016544 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017415 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018833 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9054 %
Double Excitation Contribution (+/-): 0.1547 % / 0.9399 %
||T1||/||T2|| : 9.5056
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 | | 0.974240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.026913 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024342 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020925
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= 0.808481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380095 10.342901
2 0.562314 15.301341
3 0.808482 21.999902
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.319773656584516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0746 %
Double Excitation Contribution (+/-): 0.1966 % / 0.7288 %
||T1||/||T2|| : 10.3469
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 | | 0.977142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.021065 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022428 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032000 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020405 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.024647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3492 %
Double Excitation Contribution (+/-): 0.1002 % / 0.5506 %
||T1||/||T2|| : 12.3552
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 | | 0.970573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016544 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017415 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018833 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9054 %
Double Excitation Contribution (+/-): 0.1547 % / 0.9399 %
||T1||/||T2|| : 9.5056
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 | | 0.974240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.026913 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024342 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020925
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= 0.562314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380212 10.346093
2 0.562493 15.306206
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= 0.562493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380212 10.346093
2 0.562493 15.306204
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.565762535296869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0822 %
Double Excitation Contribution (+/-): 0.1950 % / 0.7228 %
||T1||/||T2|| : 10.3904
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 | | 0.977206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.020771 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022315 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.031845 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020257 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.024494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3530 %
Double Excitation Contribution (+/-): 0.0995 % / 0.5475 %
||T1||/||T2|| : 12.3916
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 | | 0.970596 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016523 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017367 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018813 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016088
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380291 10.348258
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.747963722944007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0871 %
Double Excitation Contribution (+/-): 0.1939 % / 0.7190 %
||T1||/||T2|| : 10.4183
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 | | 0.977244 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.020583 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022244 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.031745 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020166 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.024399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019109
*******************************************************************************
--------------------------
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= 0.835905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3972953749 10.8109570915
2 0.6081074260 16.5474448096
3 0.8343573523 22.7040184806
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.730959841576862
@@ 3 2 -459.520147790494832
@@ 3 3 -459.293897864231724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6884 %
Double Excitation Contribution : 3.3116 %
||T1||/||T2|| : 5.4034
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 | | 0.976478 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037288 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.054000 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.038853 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045437 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.049785 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.064349 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036684 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196661
Printed all double excitations greater than 0.036395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1156 %
Double Excitation Contribution : 2.8844 %
||T1||/||T2|| : 5.8025
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 | | 0.969914 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036189 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043997 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067422 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197094
Printed all double excitations greater than 0.033967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5539 %
Double Excitation Contribution : 4.4461 %
||T1||/||T2|| : 4.6359
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 | | 0.969020 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.045218 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.042716 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.056462 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.045550 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042172
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= 0.834357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397296 10.810971
2 0.608109 16.547480
3 0.834358 22.704042
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.293897015699599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6884 %
Double Excitation Contribution : 3.3116 %
||T1||/||T2|| : 5.4034
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 | | 0.976478 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037288 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.054000 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.038853 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045437 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.049785 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.064349 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036684 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196661
Printed all double excitations greater than 0.036395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1156 %
Double Excitation Contribution : 2.8844 %
||T1||/||T2|| : 5.8025
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 | | 0.969914 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036189 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043997 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067422 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197094
Printed all double excitations greater than 0.033967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5539 %
Double Excitation Contribution : 4.4461 %
||T1||/||T2|| : 4.6359
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 | | 0.969021 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.045218 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.042716 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.056462 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.045550 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042172
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= 0.608109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397417 10.814279
2 0.608300 16.552694
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= 0.608300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397417 10.814278
2 0.608300 16.552690
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.519955018842325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7143 %
Double Excitation Contribution : 3.2857 %
||T1||/||T2|| : 5.4254
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 | | 0.976623 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037228 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.053736 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.038303 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045223 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.049484 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.064068 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036544 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.036253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1291 %
Double Excitation Contribution : 2.8709 %
||T1||/||T2|| : 5.8165
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 | | 0.969984 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036151 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043894 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067234 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197108
Printed all double excitations greater than 0.033888
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397521 10.817095
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397521 10.817094
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.730734300490383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7349 %
Double Excitation Contribution : 3.2651 %
||T1||/||T2|| : 5.4431
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 | | 0.976736 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037178 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.053522 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.037875 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045053 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.049249 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.063846 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036436 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.036139
*******************************************************************************
--------------------------
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= 0.809791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3800948564 10.3429071750
2 0.5623133448 15.3013244719
3 0.8084814400 21.9998990914
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.748160360041027
@@ 3 2 -459.565941871680252
@@ 3 3 -459.319773776451996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0746 %
Double Excitation Contribution (+/-): 0.1966 % / 0.7288 %
||T1||/||T2|| : 10.3469
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 | | 0.977142 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.021065 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022428 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.024647 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032000 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3492 %
Double Excitation Contribution (+/-): 0.1002 % / 0.5506 %
||T1||/||T2|| : 12.3552
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 | | 0.970572 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016544 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018833 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017415 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9054 %
Double Excitation Contribution (+/-): 0.1547 % / 0.9399 %
||T1||/||T2|| : 9.5056
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 | | 0.974240 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.026913 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024342 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.033499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020925
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= 0.808481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380095 10.342901
2 0.562314 15.301341
3 0.808482 21.999902
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.319773656584516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0746 %
Double Excitation Contribution (+/-): 0.1966 % / 0.7288 %
||T1||/||T2|| : 10.3469
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 | | 0.977142 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.021065 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022428 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.024647 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032000 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3492 %
Double Excitation Contribution (+/-): 0.1002 % / 0.5506 %
||T1||/||T2|| : 12.3552
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 | | 0.970573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016544 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018833 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017415 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9054 %
Double Excitation Contribution (+/-): 0.1547 % / 0.9399 %
||T1||/||T2|| : 9.5056
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 | | 0.974240 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.026913 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024342 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.033499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020925
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= 0.562314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380212 10.346093
2 0.562493 15.306206
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= 0.562493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380212 10.346093
2 0.562493 15.306204
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.565762535296813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0822 %
Double Excitation Contribution (+/-): 0.1950 % / 0.7228 %
||T1||/||T2|| : 10.3904
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 | | 0.977206 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.020771 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022315 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.024494 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.031845 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3530 %
Double Excitation Contribution (+/-): 0.0995 % / 0.5475 %
||T1||/||T2|| : 12.3916
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 | | 0.970596 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016523 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018813 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017367 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016088
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380291 10.348258
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.747963722944007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0871 %
Double Excitation Contribution (+/-): 0.1939 % / 0.7190 %
||T1||/||T2|| : 10.4183
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 | | 0.977244 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.020583 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022244 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.024399 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.031745 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019109
*******************************************************************************
--------------------------
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= 0.918372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8444493294 22.9786351495
2 0.8459389621 23.0191701170
3 0.9163090278 24.9340370108
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.283805887038682
@@ 4 2 -459.282316254347904
@@ 4 3 -459.211946188679235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9391 %
Double Excitation Contribution : 3.0609 %
||T1||/||T2|| : 5.6276
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 | | 0.693426 |
| 3 2 | 1 2 | 9 | | -0.693426 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023482 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013261 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013261 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018807 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008575 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023482 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018807 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008575 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016331 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033505 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033505 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008448 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019559 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019559 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016754 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.012213 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012347 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033505 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019559 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016754 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016331 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008448 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.012213 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033505 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019559 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012347 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034279 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016857 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013017 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027466 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008584 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.019039 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034279 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034279 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.019039 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016857 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009011 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016857 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013017 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013017 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034279 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016857 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013017 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027466 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008584 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009011 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027466 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027466 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008584 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008584 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024677 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017531 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024677 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022208 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009917 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015186 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007169 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013460 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017531 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022208 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007140 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007736 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007472 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015186 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024677 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017531 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007015 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | -0.007015 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024677 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022208 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013460 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017531 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022208 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009917 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015186 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007140 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007736 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007472 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015186 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.006998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3966 %
Double Excitation Contribution : 3.6034 %
||T1||/||T2|| : 5.1722
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 | | 0.692817 |
| 3 2 | 1 2 | 9 | | 0.692817 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.058795 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.058795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.037965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3590 %
Double Excitation Contribution : 2.6410 %
||T1||/||T2|| : 6.0716
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 | | 0.695062 |
| 3 2 | 2 2 | 10 | | -0.695062 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.035928 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.035928 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.035928 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.035928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197341
Printed all double excitations greater than 0.032502
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= 0.916309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844451 22.978677
2 0.845941 23.019226
3 0.916311 24.934083
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.211944486279037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9391 %
Double Excitation Contribution : 3.0609 %
||T1||/||T2|| : 5.6276
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 | | 0.693426 |
| 3 2 | 1 2 | 9 | | -0.693426 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023482 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013261 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013261 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018807 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008575 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023482 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018807 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008575 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016331 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033505 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033505 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008448 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019559 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019559 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016754 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.012213 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012347 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033505 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019559 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016754 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016331 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008448 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.012213 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033505 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019559 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012347 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034279 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016857 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013017 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027466 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008584 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.019039 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034279 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034279 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.019039 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016857 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009011 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016857 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013017 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013017 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034279 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016857 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013017 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027466 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008584 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009011 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027466 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027466 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008584 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008584 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024677 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017531 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024677 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022208 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009916 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015186 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007169 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013460 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017531 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022208 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007140 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007736 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007472 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015186 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024677 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017531 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007015 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | -0.007015 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024677 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022208 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013460 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017531 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022208 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009916 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015186 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007140 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007736 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007472 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015186 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.006998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3966 %
Double Excitation Contribution : 3.6034 %
||T1||/||T2|| : 5.1722
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 | | 0.692817 |
| 3 2 | 1 2 | 9 | | 0.692817 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.058795 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.058795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.037965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3590 %
Double Excitation Contribution : 2.6410 %
||T1||/||T2|| : 6.0716
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 | | 0.695062 |
| 3 2 | 2 2 | 10 | | -0.695062 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.035928 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.035928 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.035928 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.035928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197341
Printed all double excitations greater than 0.032502
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= 0.845941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844507 22.980194
2 0.846014 23.021204
Converged root to diff. -0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.282241496190863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9432 %
Double Excitation Contribution : 3.0568 %
||T1||/||T2|| : 5.6315
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 | | 0.693442 |
| 3 2 | 1 2 | 9 | | -0.693442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023468 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013247 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013247 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018797 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008576 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023468 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018797 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008576 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016317 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033489 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033489 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008440 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019549 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019549 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016740 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.012204 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012342 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033489 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019549 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016740 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016317 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008440 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.012204 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033489 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019549 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012342 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034252 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016841 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013014 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027457 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008585 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018974 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034252 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034252 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018974 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016841 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009004 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016841 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013014 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013014 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034252 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016841 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013014 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027457 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008585 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009004 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027457 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027457 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008585 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008585 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024661 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017520 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024661 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022196 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009912 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015175 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007165 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013450 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017520 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022196 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007133 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007727 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007466 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015175 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024661 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017520 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.006998 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | -0.006998 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024661 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022196 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013450 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017520 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022196 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009912 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015175 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007133 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007727 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007466 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015175 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.006993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4241 %
Double Excitation Contribution : 3.5759 %
||T1||/||T2|| : 5.1928
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 | | 0.692917 |
| 3 2 | 1 2 | 9 | | 0.692917 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.058076 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.058076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037820
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.844507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844508 22.980222
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.283747582715819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9432 %
Double Excitation Contribution : 3.0568 %
||T1||/||T2|| : 5.6315
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 | | 0.693442 |
| 3 2 | 1 2 | 9 | | -0.693442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023468 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013247 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013247 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018797 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008576 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023468 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018797 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008576 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016317 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033489 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033489 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008440 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019549 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019549 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016740 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.012204 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012342 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033489 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019549 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016740 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016317 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008440 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.012204 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033489 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019549 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012342 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034252 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016841 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013014 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027457 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008585 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018974 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034252 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034252 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018974 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016841 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009004 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016841 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013014 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013014 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034252 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016841 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013014 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027457 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008585 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009004 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027457 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027457 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008585 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008585 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024661 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017520 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024661 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022196 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009912 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015175 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007165 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013450 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017520 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022196 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007133 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007727 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007466 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015175 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024661 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017520 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.006998 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | -0.006998 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024661 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022196 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013450 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017520 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022196 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009912 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015175 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007133 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007727 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007466 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015175 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.006993
*******************************************************************************
--------------------------
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= 0.880334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8096819943 22.0325678354
2 0.8454282782 23.0052737003
3 0.8784548349 23.9039720234
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.318573222165185
@@ 4 2 -459.282826938278731
@@ 4 3 -459.249800381594525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3102 %
Double Excitation Contribution (+/-): 0.1009 % / 0.5889 %
||T1||/||T2|| : 11.9987
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 | | 0.701257 |
| 3 2 | 1 2 | 9 | | 0.701257 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017959 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.016611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6928 %
Double Excitation Contribution (+/-): 0.1521 % / 1.1551 %
||T1||/||T2|| : 8.6891
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 | | 0.700174 |
| 3 2 | 1 2 | 9 | | -0.700174 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.031796 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.040747 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.040747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4536 %
Double Excitation Contribution (+/-): 0.0730 % / 0.4734 %
||T1||/||T2|| : 13.4911
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 | | 0.698933 |
| 3 2 | 2 2 | 10 | | 0.698933 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.018583 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.018583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014784
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= 0.878455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809683 22.032597
2 0.845429 23.005299
3 0.878456 23.904005
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.249799176190379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3102 %
Double Excitation Contribution (+/-): 0.1009 % / 0.5889 %
||T1||/||T2|| : 11.9987
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 | | 0.701257 |
| 3 2 | 1 2 | 9 | | 0.701257 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017959 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.016611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6928 %
Double Excitation Contribution (+/-): 0.1521 % / 1.1551 %
||T1||/||T2|| : 8.6891
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 | | 0.700174 |
| 3 2 | 1 2 | 9 | | -0.700174 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.031796 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.040747 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.040747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4536 %
Double Excitation Contribution (+/-): 0.0730 % / 0.4734 %
||T1||/||T2|| : 13.4911
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 | | 0.698933 |
| 3 2 | 2 2 | 10 | | 0.698933 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.018583 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.018583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014784
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= 0.845429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809702 22.033113
2 0.845469 23.006381
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.282786260461023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3102 %
Double Excitation Contribution (+/-): 0.1009 % / 0.5889 %
||T1||/||T2|| : 11.9987
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 | | 0.701257 |
| 3 2 | 1 2 | 9 | | 0.701257 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017959 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.016611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7059 %
Double Excitation Contribution (+/-): 0.1518 % / 1.1423 %
||T1||/||T2|| : 8.7336
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 | | 0.700218 |
| 3 2 | 1 2 | 9 | | -0.700218 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.031014 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.040321 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.040321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022751
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.809702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809741 22.034163
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.318514611496653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3112 %
Double Excitation Contribution (+/-): 0.1008 % / 0.5881 %
||T1||/||T2|| : 12.0075
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 | | 0.701261 |
| 3 2 | 1 2 | 9 | | 0.701261 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017935 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016599
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.9574667603
Total MP2 energy: -460.1114969319
Total CC2 energy: -460.1118586799
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5865525 | 15.96091 | 128733.397 | 97.28 |
| ^1A1 | 2 | 0.8122445 | 22.10230 | 178267.070 | 97.89 |
| ^1A1 | 3 | 0.8539705 | 23.23772 | 187424.850 | 98.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5511105 | 14.99648 | 120954.764 | 99.27 |
| ^3A1 | 2 | 0.7103635 | 19.32998 | 155906.776 | 99.52 |
| ^3A1 | 3 | 0.7642405 | 20.79604 | 167731.405 | 99.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4013256 | 10.92062 | 88080.784 | 97.88 |
| ^1B1 | 2 | 0.6141681 | 16.71236 | 134794.322 | 98.37 |
| ^1B1 | 3 | 0.8454342 | 23.00543 | 185551.354 | 97.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3833171 | 10.43059 | 84128.375 | 99.35 |
| ^3B1 | 2 | 0.5664728 | 15.41451 | 124326.398 | 99.59 |
| ^3B1 | 3 | 0.8173710 | 22.24180 | 179392.207 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4013256 | 10.92062 | 88080.784 | 97.88 |
| ^1B2 | 2 | 0.6141681 | 16.71236 | 134794.322 | 98.37 |
| ^1B2 | 3 | 0.8454342 | 23.00543 | 185551.354 | 97.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3833171 | 10.43059 | 84128.375 | 99.35 |
| ^3B2 | 2 | 0.5664728 | 15.41451 | 124326.398 | 99.59 |
| ^3B2 | 3 | 0.8173710 | 22.24180 | 179392.207 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8533057 | 23.21963 | 187278.955 | 98.57 |
| ^1A2 | 2 | 0.8539705 | 23.23772 | 187424.859 | 98.57 |
| ^1A2 | 3 | 0.9238988 | 25.14057 | 202772.348 | 98.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8159530 | 22.20321 | 179080.979 | 99.63 |
| ^3A2 | 2 | 0.8559720 | 23.29218 | 187864.147 | 99.57 |
| ^3A2 | 3 | 0.8839175 | 24.05262 | 193997.474 | 99.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5253061608
2 ^1A1 -459.2996141363
3 ^1A1 -459.2578882214
1 ^3A1 -459.5607482186
2 ^3A1 -459.4014951352
3 ^3A1 -459.3476181589
1 ^1B1 -459.7105330952
2 ^1B1 -459.4976905517
3 ^1B1 -459.2664244946
1 ^3B1 -459.7285415965
2 ^3B1 -459.5453859226
3 ^3B1 -459.2944876346
1 ^1B2 -459.7105330952
2 ^1B2 -459.4976905517
3 ^1B2 -459.2664244946
1 ^3B2 -459.7285415965
2 ^3B2 -459.5453859226
3 ^3B2 -459.2944876346
1 ^1A2 -459.2585529682
2 ^1A2 -459.2578881819
3 ^1A2 -459.1879598725
1 ^3A2 -459.2959056929
2 ^3A2 -459.2558866364
3 ^3A2 -459.2279411408
Total SCF energy: -459.9574667603
Total RSTAR energy: -460.1118586799
Total CCSD energy: -460.1259528067
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5794751 | 15.76832 | 127180.094 | 95.74 |
| ^1A1 | 2 | 0.8030156 | 21.85117 | 176241.562 | 95.96 |
| ^1A1 | 3 | 0.8484269 | 23.08687 | 186208.182 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5455247 | 14.84448 | 119728.824 | 98.94 |
| ^3A1 | 2 | 0.7049888 | 19.18372 | 154727.160 | 99.21 |
| ^3A1 | 3 | 0.7626035 | 20.75150 | 167372.116 | 99.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3984782 | 10.84314 | 87455.861 | 97.02 |
| ^1B1 | 2 | 0.6101106 | 16.60195 | 133903.795 | 97.31 |
| ^1B1 | 3 | 0.8359045 | 22.74612 | 183459.832 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3810644 | 10.36929 | 83633.966 | 99.17 |
| ^3B1 | 2 | 0.5638564 | 15.34331 | 123752.177 | 99.40 |
| ^3B1 | 3 | 0.8097906 | 22.03552 | 177728.499 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3984782 | 10.84314 | 87455.861 | 97.02 |
| ^1B2 | 2 | 0.6101106 | 16.60195 | 133903.795 | 97.31 |
| ^1B2 | 3 | 0.8359045 | 22.74612 | 183459.832 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3810644 | 10.36929 | 83633.966 | 99.17 |
| ^3B2 | 2 | 0.5638564 | 15.34331 | 123752.177 | 99.40 |
| ^3B2 | 3 | 0.8097906 | 22.03552 | 177728.499 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8465883 | 23.03684 | 185804.662 | 97.12 |
| ^1A2 | 2 | 0.8484272 | 23.08688 | 186208.238 | 97.06 |
| ^1A2 | 3 | 0.9183722 | 24.99018 | 201559.402 | 97.47 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8118603 | 22.09184 | 178182.736 | 99.36 |
| ^3A2 | 2 | 0.8477926 | 23.06961 | 186068.970 | 99.07 |
| ^3A2 | 3 | 0.8803337 | 23.95510 | 193210.919 | 99.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5464776567
2 ^1A1 -459.3229371571
3 ^1A1 -459.2775258961
1 ^3A1 -459.5804281395
2 ^3A1 -459.4209639866
3 ^3A1 -459.3633493283
1 ^1B1 -459.7274745826
2 ^1B1 -459.5158422177
3 ^1B1 -459.2900482998
1 ^3B1 -459.7448884168
2 ^3B1 -459.5620963927
3 ^3B1 -459.3161621739
1 ^1B2 -459.7274745826
2 ^1B2 -459.5158422177
3 ^1B2 -459.2900482998
1 ^3B2 -459.7448884168
2 ^3B2 -459.5620963927
3 ^3B2 -459.3161621739
1 ^1A2 -459.2793644695
2 ^1A2 -459.2775256403
3 ^1A2 -459.2075805885
1 ^3A2 -459.3140925188
2 ^3A2 -459.2781601898
3 ^3A2 -459.2456190783
Total SCF energy: -459.9574667603
Total RSTAR energy: -460.1259528067
Total CC3 energy: -460.1282552165
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5783353 | 15.73730 | 126929.918 | 95.21 |
| ^1A1 | 2 | 0.8014914 | 21.80969 | 175907.023 | 95.58 |
| ^1A1 | 3 | 0.8460134 | 23.02119 | 185678.469 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5447855 | 14.82437 | 119566.585 | 98.82 |
| ^3A1 | 2 | 0.7040750 | 19.15885 | 154526.590 | 99.15 |
| ^3A1 | 3 | 0.7610680 | 20.70971 | 167035.116 | 99.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3975209 | 10.81709 | 87245.756 | 96.73 |
| ^1B1 | 2 | 0.6083002 | 16.55269 | 133506.460 | 97.13 |
| ^1B1 | 3 | 0.8343582 | 22.70404 | 183120.457 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3802915 | 10.34826 | 83464.335 | 99.09 |
| ^3B1 | 2 | 0.5624927 | 15.30620 | 123452.873 | 99.35 |
| ^3B1 | 3 | 0.8084816 | 21.99990 | 177441.191 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3975209 | 10.81709 | 87245.756 | 96.73 |
| ^1B2 | 2 | 0.6083002 | 16.55269 | 133506.460 | 97.13 |
| ^1B2 | 3 | 0.8343582 | 22.70404 | 183120.457 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3802915 | 10.34826 | 83464.335 | 99.09 |
| ^3B2 | 2 | 0.5624927 | 15.30620 | 123452.873 | 99.35 |
| ^3B2 | 3 | 0.8084816 | 21.99990 | 177441.191 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8445076 | 22.98022 | 185348.000 | 96.94 |
| ^1A2 | 2 | 0.8460137 | 23.02120 | 185678.548 | 96.42 |
| ^1A2 | 3 | 0.9163107 | 24.93408 | 201106.958 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8097406 | 22.03416 | 177717.519 | 99.31 |
| ^3A2 | 2 | 0.8454690 | 23.00638 | 185558.986 | 98.71 |
| ^3A2 | 3 | 0.8784560 | 23.90400 | 192798.814 | 99.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5499199492
2 ^1A1 -459.3267638370
3 ^1A1 -459.2822418563
1 ^3A1 -459.5834697635
2 ^3A1 -459.4241802583
3 ^3A1 -459.3671872217
1 ^1B1 -459.7307343005
2 ^1B1 -459.5199550188
3 ^1B1 -459.2938970157
1 ^3B1 -459.7479637229
2 ^3B1 -459.5657625353
3 ^3B1 -459.3197736566
1 ^1B2 -459.7307343005
2 ^1B2 -459.5199550188
3 ^1B2 -459.2938970157
1 ^3B2 -459.7479637229
2 ^3B2 -459.5657625353
3 ^3B2 -459.3197736566
1 ^1A2 -459.2837475827
2 ^1A2 -459.2822414962
3 ^1A2 -459.2119444863
1 ^3A2 -459.3185146115
2 ^3A2 -459.2827862605
3 ^3A2 -459.2497991762
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 307.741 92.375
Date and time (Linux) : Thu Jan 16 08:16:29 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 minutes 8 seconds
Total wall time used in DALTON: 1 minute 32 seconds
Date and time (Linux) : Thu Jan 16 08:16:29 2020
Host name : nazare094.cluster
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