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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 08:25:29 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.04762259 Isotope 1
1 : 0.00000000 0.00000000 -1.65237741 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6523774124
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0476225876
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.792767 0.000000 1.000000 0.000000
IC 0.792767 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 637487.44 MHz ( 21.264292 cm-1)
@ Nuclear repulsion energy : 10.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.84279342 -2.14216707 -7.14550021
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884703 -10.702401 -8.074881 -2.594948 -0.673588
-0.256542 -0.222224 -0.052232 -0.014629
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:25:29 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.692328462 1.70D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.001288
@ MULPOP H 0.15; Cl -0.15;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.877595052 3.26D-01 -1.85D-01 5 2 2 0
Virial theorem: -V/T = 1.996787
@ MULPOP H -0.16; Cl 0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.887588687 8.76D-02 -9.99D-03 5 2 2 0
Virial theorem: -V/T = 1.997547
@ MULPOP H -0.15; Cl 0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.888443328 1.62D-02 -8.55D-04 5 2 2 0
Virial theorem: -V/T = 1.997391
@ MULPOP H -0.14; Cl 0.14;
-----------------------------------------------------------------------------
@ 5 -459.888481484 1.58D-03 -3.82D-05 5 2 2 0
Virial theorem: -V/T = 1.997384
@ MULPOP H -0.13; Cl 0.13;
-----------------------------------------------------------------------------
@ 6 -459.888481771 1.50D-04 -2.87D-07 5 2 2 0
Virial theorem: -V/T = 1.997389
@ MULPOP H -0.13; Cl 0.13;
-----------------------------------------------------------------------------
@ 7 -459.888481773 3.29D-05 -2.07D-09 5 2 2 0
Virial theorem: -V/T = 1.997388
@ MULPOP H -0.13; Cl 0.13;
-----------------------------------------------------------------------------
@ 8 -459.888481773 7.59D-06 -9.33D-11 5 2 2 0
Virial theorem: -V/T = 1.997388
@ MULPOP H -0.13; Cl 0.13;
-----------------------------------------------------------------------------
@ 9 -459.888481773 8.78D-07 -8.98D-12 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -459.888481773397 8.78D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.82336787 -10.56753154 -8.04083008 -1.22382047 -0.68707699
0.20966534 0.48574957 0.75052329 0.97223374 1.06960396
1.66311717 3.29977534 3.77260143
2 B1 -8.02864158 -0.48340057 0.73369127 0.87824258 1.96593224
3 B2 -8.02864158 -0.48340057 0.73369127 0.87824258 1.96593224
4 A2 0.97223374
E(LUMO) : 0.20966534 au (symmetry 1)
- E(HOMO) : -0.48340057 au (symmetry 2)
------------------------------------------
gap : 0.69306591 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.888481773397
@ Nuclear repulsion: 10.000000000000
@ Electronic energy: -469.888481773397
@ Final gradient norm: 0.000000878089
Date and time (Linux) : Thu Jan 16 08:25:29 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0001 0.0011 0.0065 -0.6544 0.6849 -0.0246 1.2710
2 H :s 0.0000 0.0017 -0.0040 0.3074 -0.2981 2.3881 -0.3438
3 H :pz 0.0000 0.0006 0.0017 -0.0768 0.0425 0.0080 -0.1537
4 Cl :s -1.0000 0.0000 -0.0001 0.0061 -0.0010 0.0294 0.0314
5 Cl :s -0.0001 1.0021 -0.0097 0.0483 -0.0131 0.1710 0.2016
6 Cl :s -0.0007 0.0122 0.0034 -0.7992 -0.4246 -0.0278 0.2450
7 Cl :s -0.0003 -0.0027 -0.0009 0.1128 -0.2127 -1.8485 -1.0189
8 Cl :pz 0.0001 -0.0095 -0.9995 -0.0427 0.0326 -0.0046 -0.0753
9 Cl :pz 0.0000 -0.0020 0.0002 0.1479 -0.7457 0.2036 -0.3610
10 Cl :pz 0.0000 0.0025 0.0015 -0.0868 0.1367 0.7826 1.3776
11 Cl :dxx 0.0003 -0.0030 -0.0009 0.0064 -0.0166 0.0378 -0.1021
12 Cl :dyy 0.0003 -0.0030 -0.0009 0.0064 -0.0166 0.0378 -0.1021
13 Cl :dzz 0.0002 -0.0025 -0.0003 -0.0062 0.0319 0.0295 0.2478
Orbital 8 9 10 11 12 13
1 H :s -0.0204 -0.0000 -0.0422 1.6673 -0.6844 6.8991
2 H :s -0.1455 -0.0000 -2.2239 -0.7048 -0.7319 -3.5008
3 H :pz 0.1521 0.0000 -0.2789 -0.7935 -0.4325 2.4208
4 Cl :s -0.1218 -0.0000 -0.1972 0.0970 -0.0029 -0.2492
5 Cl :s -0.7814 -0.0000 -1.2950 0.6378 0.6210 -1.5367
6 Cl :s -1.7726 0.0000 -3.0028 1.1566 3.6906 -2.5934
7 Cl :s 2.6795 0.0000 5.8201 -1.8943 1.4631 1.6201
8 Cl :pz -0.0961 -0.0000 0.0628 -0.1160 -0.1049 0.9504
9 Cl :pz -1.2084 -0.0000 0.8281 -0.1592 -0.3912 4.5018
10 Cl :pz 1.2507 -0.0000 -1.9107 0.8093 -0.3695 -1.9500
11 Cl :dxx -0.0550 -0.5000 -0.2858 0.3101 -1.1411 -0.0051
12 Cl :dyy -0.0550 0.5000 -0.2858 0.3101 -1.1411 -0.0051
13 Cl :dzz -0.3635 -0.0000 0.0031 -0.4451 -0.9354 -1.3821
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0003 -0.0346 -0.1408 -0.2562 1.3494
2 Cl :px 1.0000 0.0025 -0.1759 0.0617 -0.1111
3 Cl :px -0.0016 -0.9701 -1.6887 0.5494 -0.6959
4 Cl :px -0.0001 -0.0168 2.0101 -0.4596 0.1483
5 Cl :dxz -0.0004 0.0213 0.1263 0.8153 0.9483
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0003 -0.0346 -0.1408 -0.2562 1.3494
2 Cl :py 1.0000 0.0025 -0.1759 0.0617 -0.1111
3 Cl :py -0.0016 -0.9701 -1.6887 0.5494 -0.6959
4 Cl :py -0.0001 -0.0168 2.0101 -0.4596 0.1483
5 Cl :dyz -0.0004 0.0213 0.1263 0.8153 0.9483
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:25:29 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8234
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5675
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0408
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0286
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0286
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -460.0326122825642301
Iter. 1: Coupled cluster CC2 energy : -460.0326098753672568
Iter. 2: Coupled cluster CC2 energy : -460.0328994329966008
Iter. 3: Coupled cluster CC2 energy : -460.0329152480377388
Iter. 4: Coupled cluster CC2 energy : -460.0329133841344742
Iter. 5: Coupled cluster CC2 energy : -460.0329134078938296
Iter. 6: Coupled cluster CC2 energy : -460.0329134064003824
CC2 energy converged to within 0.10D-07 is -460.032913406400
Final 2-norm of the CC vector function: 1.76630573D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8884817734
Total MP2 energy: -460.0326122826
Total CC2 energy: -460.0329134064
+--------------------------------------------+
! 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: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5974178559 16.2565668100
2 0.8155798947 22.1930578698
3 0.8522165217 23.1899912026
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.435495550530675
@@ 1 2 -459.217333511656875
@@ 1 3 -459.180696884680003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2234 %
Double Excitation Contribution : 2.7766 %
||T1||/||T2|| : 5.9173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.980956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.039277 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.065806 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.038084 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.045239 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.043255 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.038084 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.045239 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.043255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197204
Printed all double excitations greater than 0.033327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8985 %
Double Excitation Contribution : 2.1015 %
||T1||/||T2|| : 6.8253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.906749 |
| 2 2 | 2 1 | 18 | | -0.211331 |
| 3 3 | 2 1 | 21 | | -0.211331 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.032790 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.044473 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.037913 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.037913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7379 %
Double Excitation Contribution : 1.2621 %
||T1||/||T2|| : 8.8449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.700563 |
| 3 3 | 1 1 | 20 | | -0.700550 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.026241 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.026242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022469
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5697470253 15.5036052077
2 0.7156669831 19.4742892430
3 0.7654872134 20.8299666704
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.463166381108636
@@ 1 2 -459.317246423319830
@@ 1 3 -459.267426193045708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2316 %
Double Excitation Contribution (+/-): 0.2010 % / 0.5674 %
||T1||/||T2|| : 11.3641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.966884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.018317 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.024429 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018236 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.019136 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.021187 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.019781 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018236 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.019136 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.021187 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.019781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5481 %
Double Excitation Contribution (+/-): 0.0989 % / 0.3531 %
||T1||/||T2|| : 14.8414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.921966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.015573 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.014008 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.017270 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.017270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.013445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7554 %
Double Excitation Contribution (+/-): 0.0809 % / 0.1637 %
||T1||/||T2|| : 20.1942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | -0.200281 |
| 1 1 | 3 2 | 11 | | 0.211493 |
| 2 2 | 1 1 | 17 | | 0.665060 |
| 3 3 | 1 1 | 20 | | 0.665064 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.010536 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.010536 |
| 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | 0.010025 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.010538 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.010538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199755
Printed all double excitations greater than 0.009892
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4107306752 11.1765502088
2 0.6185521447 16.8316600624
3 0.8522827688 23.1917938775
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.622182731231078
@@ 2 2 -459.414361261734314
@@ 2 3 -459.180630637593595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9270 %
Double Excitation Contribution : 2.0730 %
||T1||/||T2|| : 6.8731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.984757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.044375 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.030052 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.035728 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.040115 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.052964 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.031694 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.030052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4620 %
Double Excitation Contribution : 1.5380 %
||T1||/||T2|| : 8.0013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.976801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.044807 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.029558 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.029436 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | 90 | -0.026334 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.029436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9607 %
Double Excitation Contribution : 2.0393 %
||T1||/||T2|| : 6.9308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.980128 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042777 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.028682 |
| 2 1 1 1 | 3 6 2 2 | 6 14 | 201 | 0.028594 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.037940 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.030213 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.028594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028561
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3942758000 10.7287902785
2 0.5681798155 15.4609592597
3 0.8236505820 22.4126724419
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.638637606399641
@@ 2 2 -459.464733590906519
@@ 2 3 -459.209262824388077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3591 %
Double Excitation Contribution (+/-): 0.1797 % / 0.4612 %
||T1||/||T2|| : 12.4511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.982873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.019481 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.021583 |
| 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.016862 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.019432 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.025596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6294 %
Double Excitation Contribution (+/-): 0.0821 % / 0.2885 %
||T1||/||T2|| : 16.3970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.972399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.012827 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.014177 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.012521 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.014177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199629
Printed all double excitations greater than 0.012175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4757 %
Double Excitation Contribution (+/-): 0.1272 % / 0.3972 %
||T1||/||T2|| : 13.7737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.973953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014482
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4107306752 11.1765502088
2 0.6185521447 16.8316600624
3 0.8522827688 23.1917938775
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.622182731231078
@@ 3 2 -459.414361261734314
@@ 3 3 -459.180630637593595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9270 %
Double Excitation Contribution : 2.0730 %
||T1||/||T2|| : 6.8731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.984757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.035728 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.044375 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.030052 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.040115 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.052964 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.031694 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.030052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4620 %
Double Excitation Contribution : 1.5380 %
||T1||/||T2|| : 8.0013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.976801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.029558 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | 90 | -0.026334 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.029436 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.044807 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.029436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9607 %
Double Excitation Contribution : 2.0393 %
||T1||/||T2|| : 6.9308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.980128 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.028682 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.028594 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.042777 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.037940 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.030213 |
| 1 1 3 1 | 6 7 1 2 | 13 15 | 223 | -0.028594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028561
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3942758000 10.7287902785
2 0.5681798155 15.4609592597
3 0.8236505820 22.4126724419
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.638637606399641
@@ 3 2 -459.464733590906519
@@ 3 3 -459.209262824388077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3591 %
Double Excitation Contribution (+/-): 0.1797 % / 0.4612 %
||T1||/||T2|| : 12.4511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.982873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.021583 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.019432 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.025596 |
| 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.016862 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.019481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6294 %
Double Excitation Contribution (+/-): 0.0821 % / 0.2885 %
||T1||/||T2|| : 16.3970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.972399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.012827 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.012521 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.014177 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.014177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199629
Printed all double excitations greater than 0.012175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4757 %
Double Excitation Contribution (+/-): 0.1272 % / 0.3972 %
||T1||/||T2|| : 13.7737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.973953 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.021433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014482
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8515273423 23.1712376767
2 0.8522168877 23.1900011612
3 0.9280211674 25.2527405423
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.181386064095477
@@ 4 2 -459.180696518707975
@@ 4 3 -459.104892238958030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5929 %
Double Excitation Contribution : 1.4071 %
||T1||/||T2|| : 8.3706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.698342 |
| 3 2 | 1 1 | 3 | | 0.698347 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.026175 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.026175 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.026175 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.026175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5865 %
Double Excitation Contribution : 1.4135 %
||T1||/||T2|| : 8.3513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699984 |
| 3 2 | 1 1 | 3 | | 0.700054 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.026220 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.026218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6703 %
Double Excitation Contribution : 1.3297 %
||T1||/||T2|| : 8.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.698807 |
| 3 2 | 2 1 | 4 | | -0.698809 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.027548 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.027549 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.027549 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.027549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023062
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8142273572 22.1562534517
2 0.8541488471 23.2425724518
3 0.8873754806 24.1467151403
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.218686049175744
@@ 4 2 -459.178764559268643
@@ 4 3 -459.145537925828251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6320 %
Double Excitation Contribution (+/-): 0.0899 % / 0.2781 %
||T1||/||T2|| : 16.4530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701654 |
| 3 2 | 1 1 | 3 | | 0.701652 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.012402 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.012402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199632
Printed all double excitations greater than 0.012133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5815 %
Double Excitation Contribution (+/-): 0.0877 % / 0.3308 %
||T1||/||T2|| : 15.4248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702223 |
| 3 2 | 1 1 | 3 | | -0.702222 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010105 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003434 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009139 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003434 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.003938 |
| 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | -0.002854 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005464 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.003938 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.006541 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.002605 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005464 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009139 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.006541 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.002605 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.004491 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.006143 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008188 |
| 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.002640 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007586 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.004824 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005569 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.007586 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.004086 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.005998 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.002972 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.005998 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.004475 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003299 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005050 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.003299 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005569 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.007586 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.005998 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.003299 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004491 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006143 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.008188 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004086 |
| 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.002640 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004475 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007586 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.005998 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003299 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.004824 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005050 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | -0.002972 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.005369 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010832 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.008768 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.004512 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004997 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.005369 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004320 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.005267 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004930 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.009581 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.008767 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.004997 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.005369 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.005369 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.007419 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.003202 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004667 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | -0.005077 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.004320 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.003929 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.004320 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.004320 |
| 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | 0.009581 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.004930 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005268 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | -0.007455 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.007419 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | 0.002654 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.003929 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.004930 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004930 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.003202 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.007602 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.005129 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.003222 |
| 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.003282 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003659 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005569 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.007602 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.004931 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.005300 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.005129 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.007602 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | -0.002750 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.010563 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.002689 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.005483 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.005200 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | -0.003383 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003669 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003814 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.003222 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.005129 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004418 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003659 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.005569 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.007602 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.004931 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.005300 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.005129 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.002772 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.003715 |
| 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005424 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006741 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.002750 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004418 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.003715 |
| 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.003282 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.010563 |
| 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005424 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.002772 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.005483 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002689 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | -0.005200 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | 0.003383 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006741 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003669 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199581
Printed all double excitations greater than 0.002588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7191 %
Double Excitation Contribution (+/-): 0.0600 % / 0.2210 %
||T1||/||T2|| : 18.8402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.698532 |
| 3 2 | 2 1 | 4 | | 0.698533 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.012990 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.012990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199719
Printed all double excitations greater than 0.010601
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.0329134064003824
Iter. 1: Coupled cluster CCSD energy : -460.0453725040611062
Iter. 2: Coupled cluster CCSD energy : -460.0477363444171033
Iter. 3: Coupled cluster CCSD energy : -460.0478340152801593
Iter. 4: Coupled cluster CCSD energy : -460.0478277164853580
Iter. 5: Coupled cluster CCSD energy : -460.0478261162003264
Iter. 6: Coupled cluster CCSD energy : -460.0478268461430389
Iter. 7: Coupled cluster CCSD energy : -460.0478268046976495
Iter. 8: Coupled cluster CCSD energy : -460.0478268027458739
CCSD energy converged to within 0.10D-07 is -460.047826802746
Final 2-norm of the CC vector function: 5.31151159D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8884817734
Total RSTAR energy: -460.0329134064
Total CCSD energy: -460.0478268027
+--------------------------------------------+
! 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: 551
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 0.5894638491 16.0401272751
2 0.8058766664 21.9290195962
3 0.8469945587 23.0478943611
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.458362953669734
@@ 1 2 -459.241950136312767
@@ 1 3 -459.200832244023729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5712 %
Double Excitation Contribution : 4.4288 %
||T1||/||T2|| : 4.6454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.972867 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.045579 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.081624 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.042645 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.047897 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.056554 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.042645 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.047897 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.056554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9049 %
Double Excitation Contribution : 4.0951 %
||T1||/||T2|| : 4.8394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.897246 |
| 2 2 | 2 1 | 18 | | -0.206647 |
| 3 3 | 2 1 | 21 | | -0.206647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.040961 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.064854 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.044376 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.044376 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.043236 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.042688 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.042688 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.043236 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.042688 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.042688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4457 %
Double Excitation Contribution : 2.5543 %
||T1||/||T2|| : 6.1766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.696506 |
| 3 3 | 1 1 | 20 | | -0.696506 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.037668 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.037669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197429
Printed all double excitations greater than 0.031964
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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 0.5632366075 15.3264477274
2 0.7101483354 19.3241191995
3 0.7638651713 20.7858286620
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.484590195260864
@@ 1 2 -459.337678467389367
@@ 1 3 -459.283961631402121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8603 %
Double Excitation Contribution (+/-): 0.2074 % / 0.9322 %
||T1||/||T2|| : 9.3137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.966965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.030594 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.023512 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.026551 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.023512 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.026551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2260 %
Double Excitation Contribution (+/-): 0.1089 % / 0.6651 %
||T1||/||T2|| : 11.3226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.927772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.020904 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019469 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.021986 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.021986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6116 %
Double Excitation Contribution (+/-): 0.1081 % / 0.2803 %
||T1||/||T2|| : 16.0150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 11 | | 0.200897 |
| 2 2 | 1 1 | 17 | | 0.669079 |
| 3 3 | 1 1 | 20 | | 0.669079 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013175 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013175 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013175 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.012464
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.4077548900 11.0955749740
2 0.6147108601 16.7271333914
3 0.8427762485 22.9331083015
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.640071912794383
@@ 2 2 -459.433115942677318
@@ 2 3 -459.205050554226716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0668 %
Double Excitation Contribution : 2.9332 %
||T1||/||T2|| : 5.7526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.980356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.048005 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035937 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.047646 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.041676 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.064220 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.036208 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.035937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4083 %
Double Excitation Contribution : 2.5917 %
||T1||/||T2|| : 6.1307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.971842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.062152 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.041755 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.035063 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.035063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0327 %
Double Excitation Contribution : 3.9673 %
||T1||/||T2|| : 4.9200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.970763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.059792 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.054542 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.044279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195993
Printed all double excitations greater than 0.039836
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.3918682895 10.6632785862
2 0.5657929106 15.3960082724
3 0.8160969993 22.2071290001
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.655958513211658
@@ 2 2 -459.482033892190771
@@ 2 3 -459.231729803462827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1691 %
Double Excitation Contribution (+/-): 0.1779 % / 0.6530 %
||T1||/||T2|| : 10.9247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.982085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.019158 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.024041 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.020722 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.030725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4365 %
Double Excitation Contribution (+/-): 0.0829 % / 0.4807 %
||T1||/||T2|| : 13.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.972059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017223 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.018250 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.015873 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.018250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0450 %
Double Excitation Contribution (+/-): 0.1430 % / 0.8120 %
||T1||/||T2|| : 10.1839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.973602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.032564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019545
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.4077548900 11.0955749740
2 0.6147108601 16.7271333914
3 0.8427762485 22.9331083015
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.640071912794383
@@ 3 2 -459.433115942677318
@@ 3 3 -459.205050554226716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0668 %
Double Excitation Contribution : 2.9332 %
||T1||/||T2|| : 5.7526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.980356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.047646 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.048005 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.035937 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.041676 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.064220 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.036208 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.035937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4083 %
Double Excitation Contribution : 2.5917 %
||T1||/||T2|| : 6.1307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.971842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.041755 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.035063 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.062152 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.035063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0327 %
Double Excitation Contribution : 3.9673 %
||T1||/||T2|| : 4.9200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.970763 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.059792 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.054542 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.044279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195993
Printed all double excitations greater than 0.039836
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.3918682895 10.6632785862
2 0.5657929106 15.3960082724
3 0.8160969993 22.2071290001
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.655958513211658
@@ 3 2 -459.482033892190771
@@ 3 3 -459.231729803462827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1691 %
Double Excitation Contribution (+/-): 0.1779 % / 0.6530 %
||T1||/||T2|| : 10.9247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.982085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.024041 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.020722 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.030725 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.019158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4365 %
Double Excitation Contribution (+/-): 0.0829 % / 0.4807 %
||T1||/||T2|| : 13.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.972059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.017223 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.015873 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.018250 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.018250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0450 %
Double Excitation Contribution (+/-): 0.1430 % / 0.8120 %
||T1||/||T2|| : 10.1839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.973602 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.032564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019545
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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 0.8451330119 22.9972390959
2 0.8469944619 23.0478917268
3 0.9225655007 25.1042842978
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.202693790826231
@@ 4 2 -459.200832340834097
@@ 4 3 -459.125261302068509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1604 %
Double Excitation Contribution : 2.8396 %
||T1||/||T2|| : 5.8495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.694010 |
| 3 2 | 1 1 | 3 | | 0.694011 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.022498 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.012183 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.012183 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.019645 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008469 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.022498 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.019645 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008469 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.015987 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016045 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032425 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032425 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.009180 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.019877 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.019877 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.011212 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011794 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032425 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.019877 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.015987 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016045 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.009180 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.011212 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032425 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.019877 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011794 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.032411 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.014588 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.032411 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.016468 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.011383 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.026715 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.007459 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.014588 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.032411 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.032411 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.016468 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008185 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.016468 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.011383 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.011383 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.016468 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.011383 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.026715 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.007459 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008185 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.026715 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.026715 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.007459 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.007459 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.023408 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.017517 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007031 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.023408 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013003 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.017517 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.023408 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.021678 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.006849 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.006901 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.006862 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007095 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014661 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.017517 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.023408 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007575 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013003 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.017517 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010731 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.021678 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014661 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007575 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.021678 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.021678 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010731 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.006901 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.006849 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.006862 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007095 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014661 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014661 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.006740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1367 %
Double Excitation Contribution : 2.8633 %
||T1||/||T2|| : 5.8245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695401 |
| 3 2 | 1 1 | 3 | | 0.695401 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.037605 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.037605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197116
Printed all double excitations greater than 0.033842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4776 %
Double Excitation Contribution : 2.5224 %
||T1||/||T2|| : 6.2165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.695482 |
| 3 2 | 2 1 | 4 | | -0.695483 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.034641 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.034641 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.034641 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.034641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197461
Printed all double excitations greater than 0.031764
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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 0.8104127037 22.0524514485
2 0.8464108894 23.0320119109
3 0.8839678572 24.0539889929
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.237414099066257
@@ 4 2 -459.201415913347660
@@ 4 3 -459.163858945496827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3680 %
Double Excitation Contribution (+/-): 0.0965 % / 0.5354 %
||T1||/||T2|| : 12.5395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701053 |
| 3 2 | 1 1 | 3 | | 0.701053 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.016219 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.016219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1102 %
Double Excitation Contribution (+/-): 0.1301 % / 0.7596 %
||T1||/||T2|| : 10.5541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701605 |
| 3 2 | 1 1 | 3 | | -0.701605 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.021874 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.021874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4845 %
Double Excitation Contribution (+/-): 0.0676 % / 0.4480 %
||T1||/||T2|| : 13.8913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.698555 |
| 3 2 | 2 1 | 4 | | 0.698555 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017946 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014360
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.0478268027458739
Iter. 1: Coupled cluster CC3 energy : -460.0497265369884303
Iter. 2: Coupled cluster CC3 energy : -460.0498572119740288
Iter. 3: Coupled cluster CC3 energy : -460.0498750342963490
Iter. 4: Coupled cluster CC3 energy : -460.0498752541612930
Iter. 5: Coupled cluster CC3 energy : -460.0498752376644234
Iter. 6: Coupled cluster CC3 energy : -460.0498751989952666
Iter. 7: Coupled cluster CC3 energy : -460.0498751805521920
Iter. 8: Coupled cluster CC3 energy : -460.0498751808551106
CC3 energy converged to within 0.10D-07 is -460.049875180855
Final 2-norm of the CC vector function: 6.21120080D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8884817734
Total RSTAR energy: -460.0478268027
Total CC3 energy: -460.0498751809
+--------------------------------------------+
! 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: 551
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= 0.846995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5880829455 16.0025509776
2 0.8043358559 21.8870920094
3 0.8447376755 22.9864814437
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.461792235343808
@@ 1 2 -459.245539324931599
@@ 1 3 -459.205137505390610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9915 %
Double Excitation Contribution : 5.0085 %
||T1||/||T2|| : 4.3550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969864 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.048288 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.086578 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.052208 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.060420 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.052208 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.060420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.194927
Printed all double excitations greater than 0.044760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5662 %
Double Excitation Contribution : 4.4338 %
||T1||/||T2|| : 4.6427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.894889 |
| 2 2 | 2 1 | 18 | | -0.205705 |
| 3 3 | 2 1 | 21 | | -0.205705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.042297 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.067783 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.045882 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.045882 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.044835 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.044345 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.044345 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.044835 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.044345 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.044345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.195516
Printed all double excitations greater than 0.042113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0322 %
Double Excitation Contribution : 2.9678 %
||T1||/||T2|| : 5.7180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.694898 |
| 3 3 | 1 1 | 20 | | -0.694898 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.051291 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.051291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197010
Printed all double excitations greater than 0.034454
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= 0.844738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588083 16.002561
2 0.804337 21.887127
3 0.844740 22.986534
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 -459.205135569439221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9915 %
Double Excitation Contribution : 5.0085 %
||T1||/||T2|| : 4.3550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969864 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.048288 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.086578 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.052208 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.060420 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.052208 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.060420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.194927
Printed all double excitations greater than 0.044760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5662 %
Double Excitation Contribution : 4.4338 %
||T1||/||T2|| : 4.6427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.894889 |
| 2 2 | 2 1 | 18 | | -0.205705 |
| 3 3 | 2 1 | 21 | | -0.205705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.042297 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.067783 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.045882 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.045882 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.044835 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.044345 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.044345 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.044835 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.044345 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.044345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.195516
Printed all double excitations greater than 0.042113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0322 %
Double Excitation Contribution : 2.9678 %
||T1||/||T2|| : 5.7180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | 0.694898 |
| 3 3 | 1 1 | 20 | | -0.694898 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.051291 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.051291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197010
Printed all double excitations greater than 0.034454
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= 0.804337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588109 16.003272
2 0.804366 21.887913
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.245509142717822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9997 %
Double Excitation Contribution : 5.0003 %
||T1||/||T2|| : 4.3588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.969907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.048247 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.086503 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.052142 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.060366 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.052142 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.060366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194936
Printed all double excitations greater than 0.044723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5704 %
Double Excitation Contribution : 4.4296 %
||T1||/||T2|| : 4.6449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.894909 |
| 2 2 | 2 1 | 18 | | -0.205711 |
| 3 3 | 2 1 | 21 | | -0.205711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.042275 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.067756 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.045863 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.045863 |
| 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.044811 |
| 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.044323 |
| 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.044323 |
| 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.044811 |
| 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.044323 |
| 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.044323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.195520
Printed all double excitations greater than 0.042093
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588229 16.006532
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588229 16.006531
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 -459.461645957635540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0440 %
Double Excitation Contribution : 4.9560 %
||T1||/||T2|| : 4.3792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.970135 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.048051 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.086194 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.051807 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.060093 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.051807 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.060093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044524
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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= 0.763865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5622399057 15.2993260918
2 0.7091110876 19.2958942529
3 0.7623453220 20.7444714564
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.487635275167179
@@ 1 2 -459.340764093231883
@@ 1 3 -459.287529858899916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7287 %
Double Excitation Contribution (+/-): 0.2299 % / 1.0414 %
||T1||/||T2|| : 8.8125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.966260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.032480 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.025382 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.028301 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.025382 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.028301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1702 %
Double Excitation Contribution (+/-): 0.1151 % / 0.7147 %
||T1||/||T2|| : 10.9318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.926789 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.021616 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.020199 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022603 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5909 %
Double Excitation Contribution (+/-): 0.1127 % / 0.2963 %
||T1||/||T2|| : 15.6028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 11 | | 0.199725 |
| 2 2 | 1 1 | 17 | | 0.669053 |
| 3 3 | 1 1 | 20 | | 0.669053 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013380 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013380 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013380 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.199590
Printed all double excitations greater than 0.012792
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= 0.762345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562239 15.299307
2 0.709111 19.295901
3 0.762346 20.744491
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 -459.287529149601312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7287 %
Double Excitation Contribution (+/-): 0.2299 % / 1.0414 %
||T1||/||T2|| : 8.8125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.966260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.032480 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.025382 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.028301 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.025382 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.028301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1702 %
Double Excitation Contribution (+/-): 0.1151 % / 0.7147 %
||T1||/||T2|| : 10.9318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.926790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.021617 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.020199 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022603 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5909 %
Double Excitation Contribution (+/-): 0.1127 % / 0.2963 %
||T1||/||T2|| : 15.6028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 11 | | 0.199725 |
| 2 2 | 1 1 | 17 | | 0.669053 |
| 3 3 | 1 1 | 20 | | 0.669053 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013380 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013380 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013380 |
| 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.199590
Printed all double excitations greater than 0.012792
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= 0.709111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562261 15.299909
2 0.709140 19.296690
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.340734831714826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7309 %
Double Excitation Contribution (+/-): 0.2295 % / 1.0396 %
||T1||/||T2|| : 8.8203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.966275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.032451 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.025349 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.028276 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.025349 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.028276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1711 %
Double Excitation Contribution (+/-): 0.1150 % / 0.7139 %
||T1||/||T2|| : 10.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.926797 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.021605 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.020188 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022591 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018209
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562326 15.301671
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.487549093365431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7376 %
Double Excitation Contribution (+/-): 0.2284 % / 1.0340 %
||T1||/||T2|| : 8.8439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.966315 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.032364 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.025248 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.028192 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.025248 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.028192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022471
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.842776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4064508179 11.0600893684
2 0.6125569854 16.6685234806
3 0.8413382617 22.8939786897
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.643424362952999
@@ 2 2 -459.437318195440184
@@ 2 3 -459.208536919152550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7616 %
Double Excitation Contribution : 3.2384 %
||T1||/||T2|| : 5.4662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.978715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.051629 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.036657 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.050849 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044681 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.067713 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038084 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.036657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196735
Printed all double excitations greater than 0.035991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2501 %
Double Excitation Contribution : 2.7499 %
||T1||/||T2|| : 5.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.971142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.064890 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.042935 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.035557 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.035557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6515 %
Double Excitation Contribution : 4.3485 %
||T1||/||T2|| : 4.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.968605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.062856 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.056112 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.045039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.041706
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= 0.841338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406451 11.060103
2 0.612558 16.668557
3 0.841339 22.893998
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 -459.208536206313624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7616 %
Double Excitation Contribution : 3.2384 %
||T1||/||T2|| : 5.4662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.978715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.051629 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.036657 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.050849 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044681 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.067713 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038084 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.036657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196735
Printed all double excitations greater than 0.035991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2501 %
Double Excitation Contribution : 2.7499 %
||T1||/||T2|| : 5.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.971142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.064890 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.042935 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.035557 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.035557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6515 %
Double Excitation Contribution : 4.3485 %
||T1||/||T2|| : 4.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.968605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.062856 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.056112 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.045039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.041706
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= 0.612558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406573 11.063406
2 0.612755 16.673910
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= 0.612755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406573 11.063405
2 0.612755 16.673906
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 -459.437120398598836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7858 %
Double Excitation Contribution : 3.2142 %
||T1||/||T2|| : 5.4875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.978844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.051318 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.036600 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.050599 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044472 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.067415 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.037950 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.036600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2614 %
Double Excitation Contribution : 2.7386 %
||T1||/||T2|| : 5.9595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.971197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.064713 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.042851 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.035522 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.035522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197242
Printed all double excitations greater than 0.033097
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406672 11.066116
Converged root to diff. -0.000100 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.643202889908650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8045 %
Double Excitation Contribution : 3.1955 %
||T1||/||T2|| : 5.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.978942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.051082 |
| 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.036554 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.050405 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044312 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.067188 |
| 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.037851 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.036554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035752
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.816097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3907467071 10.6327587764
2 0.5640949548 15.3498045457
3 0.8149095003 22.1748155102
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.659128473728117
@@ 2 2 -459.485780226063071
@@ 2 3 -459.234965680510356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0824 %
Double Excitation Contribution (+/-): 0.1970 % / 0.7205 %
||T1||/||T2|| : 10.3914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981503 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020742 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.025819 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022219 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4012 %
Double Excitation Contribution (+/-): 0.0879 % / 0.5109 %
||T1||/||T2|| : 12.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.972104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017818 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.018501 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016125 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.018501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9393 %
Double Excitation Contribution (+/-): 0.1537 % / 0.9070 %
||T1||/||T2|| : 9.6579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.972835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.022150 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.034092 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.022373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020598
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= 0.814910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390747 10.632754
2 0.564096 15.349822
3 0.814910 22.174817
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 -459.234965609213816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0824 %
Double Excitation Contribution (+/-): 0.1970 % / 0.7205 %
||T1||/||T2|| : 10.3914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981503 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020742 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.025819 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022219 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4012 %
Double Excitation Contribution (+/-): 0.0879 % / 0.5109 %
||T1||/||T2|| : 12.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.972104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017818 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.018501 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016125 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.018501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9393 %
Double Excitation Contribution (+/-): 0.1537 % / 0.9070 %
||T1||/||T2|| : 9.6579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.972835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.022150 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.034092 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.022373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020598
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= 0.564096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390865 10.635969
2 0.564282 15.354895
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= 0.564282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390865 10.635970
2 0.564282 15.354893
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 -459.485593242709285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0898 %
Double Excitation Contribution (+/-): 0.1954 % / 0.7148 %
||T1||/||T2|| : 10.4339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020587 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.025659 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022105 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4039 %
Double Excitation Contribution (+/-): 0.0874 % / 0.5086 %
||T1||/||T2|| : 12.9139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.972117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017781 |
| 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.018481 |
| 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016104 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.018481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015441
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390940 10.638029
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.658934809726361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0940 %
Double Excitation Contribution (+/-): 0.1945 % / 0.7115 %
||T1||/||T2|| : 10.4585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981585 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020508 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.025573 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022038 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019036
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.842776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4064508179 11.0600893684
2 0.6125569854 16.6685234806
3 0.8413382617 22.8939786897
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.643424362952999
@@ 3 2 -459.437318195440184
@@ 3 3 -459.208536919152550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7616 %
Double Excitation Contribution : 3.2384 %
||T1||/||T2|| : 5.4662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.978715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.050849 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.051629 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.036657 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044681 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.067713 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038084 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.036657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196735
Printed all double excitations greater than 0.035991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2501 %
Double Excitation Contribution : 2.7499 %
||T1||/||T2|| : 5.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.971142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.042935 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.035557 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.064890 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.035557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6515 %
Double Excitation Contribution : 4.3485 %
||T1||/||T2|| : 4.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.968605 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.062856 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.056112 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.045039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.041706
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= 0.841338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406451 11.060103
2 0.612558 16.668557
3 0.841339 22.893998
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 -459.208536206313624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7616 %
Double Excitation Contribution : 3.2384 %
||T1||/||T2|| : 5.4662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.978715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.050849 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.051629 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.036657 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044681 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.067713 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038084 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.036657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196735
Printed all double excitations greater than 0.035991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2501 %
Double Excitation Contribution : 2.7499 %
||T1||/||T2|| : 5.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.971142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.042935 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.035557 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.064890 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.035557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6515 %
Double Excitation Contribution : 4.3485 %
||T1||/||T2|| : 4.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.968605 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.062856 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.056112 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.045039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.041706
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= 0.612558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406573 11.063406
2 0.612755 16.673910
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= 0.612755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406573 11.063405
2 0.612755 16.673906
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 -459.437120398598836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7858 %
Double Excitation Contribution : 3.2142 %
||T1||/||T2|| : 5.4875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.978844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.050599 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.051318 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.036600 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044472 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.067415 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.037950 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.036600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2614 %
Double Excitation Contribution : 2.7386 %
||T1||/||T2|| : 5.9595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.971197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.042851 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.035522 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.064713 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.035522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197242
Printed all double excitations greater than 0.033097
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406672 11.066116
Converged root to diff. -0.000100 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.643202889908650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8045 %
Double Excitation Contribution : 3.1955 %
||T1||/||T2|| : 5.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.978942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.050405 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.051082 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.036554 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044312 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.067188 |
| 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.037851 |
| 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.036554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035752
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.816097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3907467071 10.6327587764
2 0.5640949548 15.3498045457
3 0.8149095003 22.1748155102
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.659128473728117
@@ 3 2 -459.485780226063071
@@ 3 3 -459.234965680510356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0824 %
Double Excitation Contribution (+/-): 0.1970 % / 0.7205 %
||T1||/||T2|| : 10.3914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981503 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.025819 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022219 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032475 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4012 %
Double Excitation Contribution (+/-): 0.0879 % / 0.5109 %
||T1||/||T2|| : 12.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.972104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.017818 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016125 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.018501 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.018501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9393 %
Double Excitation Contribution (+/-): 0.1537 % / 0.9070 %
||T1||/||T2|| : 9.6579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.972835 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.022150 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.022373 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.034092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020598
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= 0.814910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390747 10.632754
2 0.564096 15.349822
3 0.814910 22.174817
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 -459.234965609213816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0824 %
Double Excitation Contribution (+/-): 0.1970 % / 0.7205 %
||T1||/||T2|| : 10.3914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981503 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.025819 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022219 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032475 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4012 %
Double Excitation Contribution (+/-): 0.0879 % / 0.5109 %
||T1||/||T2|| : 12.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.972104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.017818 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016125 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.018501 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.018501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9393 %
Double Excitation Contribution (+/-): 0.1537 % / 0.9070 %
||T1||/||T2|| : 9.6579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.972835 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.022150 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.022373 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.034092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020598
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= 0.564096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390865 10.635969
2 0.564282 15.354895
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= 0.564282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390865 10.635970
2 0.564282 15.354893
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 -459.485593242709285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0898 %
Double Excitation Contribution (+/-): 0.1954 % / 0.7148 %
||T1||/||T2|| : 10.4339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.025659 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022105 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032322 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4039 %
Double Excitation Contribution (+/-): 0.0874 % / 0.5086 %
||T1||/||T2|| : 12.9139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.972117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.017781 |
| 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016104 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.018481 |
| 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.018481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015441
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390940 10.638029
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.658934809726361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0940 %
Double Excitation Contribution (+/-): 0.1945 % / 0.7115 %
||T1||/||T2|| : 10.4585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981585 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.025573 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022038 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032237 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019036
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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= 0.922566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8430469152 22.9404735154
2 0.8446658593 22.9845272277
3 0.9205423479 25.0492315091
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.206828265697993
@@ 4 2 -459.205209321510495
@@ 4 3 -459.129332832997534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9935 %
Double Excitation Contribution : 3.0065 %
||T1||/||T2|| : 5.6799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.693239 |
| 3 2 | 1 1 | 3 | | 0.693239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.022882 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.012680 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.012680 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.020101 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008415 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.022882 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.020101 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008415 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.016324 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016480 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032910 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032910 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.009556 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.020199 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.020199 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.011483 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011938 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032910 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.020199 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.016324 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016480 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.009556 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.011483 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032910 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.020199 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011938 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.033196 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018745 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.033196 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.017612 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.011336 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027116 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.007355 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018745 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.033196 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.033196 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.017612 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008768 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.017612 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.011336 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.011336 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.017612 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.011336 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027116 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.007355 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008768 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027116 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027116 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.007355 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.007355 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.024056 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.018102 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007167 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.024056 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013453 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018102 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.024056 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022273 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007235 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007238 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007343 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007400 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015176 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.018102 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.024056 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007750 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013453 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.018102 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010988 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022273 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015176 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007750 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022273 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022273 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010988 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007238 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007235 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007343 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007400 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015176 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015176 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.006936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6987 %
Double Excitation Contribution : 3.3013 %
||T1||/||T2|| : 5.4121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693700 |
| 3 2 | 1 1 | 3 | | 0.693700 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.051713 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.051713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3743 %
Double Excitation Contribution : 2.6257 %
||T1||/||T2|| : 6.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.694823 |
| 3 2 | 2 1 | 4 | | -0.694823 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.035211 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.035211 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.035211 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.035211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032408
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= 0.920542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.843048 22.940514
2 0.844668 22.984578
3 0.920544 25.049276
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 -459.129331189780828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9935 %
Double Excitation Contribution : 3.0065 %
||T1||/||T2|| : 5.6799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.693239 |
| 3 2 | 1 1 | 3 | | 0.693239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.022882 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.012680 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.012680 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.020101 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008415 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.022882 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.020101 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008415 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.016324 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016480 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032910 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032910 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.009556 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.020199 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.020199 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.011483 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011938 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032910 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.020199 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.016324 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016480 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.009556 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.011483 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032910 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.020199 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011938 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.033196 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018745 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.033196 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.017612 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.011337 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027116 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.007355 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018745 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.033196 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.033196 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.017612 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008768 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.017612 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.011337 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.011337 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.017612 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.011337 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027116 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.007355 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008768 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027116 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027116 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.007355 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.007355 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.024056 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.018102 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007167 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.024056 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013453 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018102 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.024056 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022273 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007235 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007238 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007343 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007400 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015176 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.018102 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.024056 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007750 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013453 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.018102 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010988 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022273 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015176 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007750 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022273 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022273 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010988 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007238 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007235 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007343 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007400 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015176 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015176 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.006936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6987 %
Double Excitation Contribution : 3.3013 %
||T1||/||T2|| : 5.4121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693700 |
| 3 2 | 1 1 | 3 | | 0.693700 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.051713 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.051713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3743 %
Double Excitation Contribution : 2.6257 %
||T1||/||T2|| : 6.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.694823 |
| 3 2 | 2 1 | 4 | | -0.694823 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.035211 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.035211 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.035211 |
| 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.035211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032408
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= 0.844668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.843107 22.942108
2 0.844739 22.986528
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.205135776488078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9977 %
Double Excitation Contribution : 3.0023 %
||T1||/||T2|| : 5.6840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.693255 |
| 3 2 | 1 1 | 3 | | 0.693255 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.022870 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.012662 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.012662 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.020091 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008412 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.022870 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.020091 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008412 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.016319 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016468 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032894 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032894 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.009547 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.020188 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.020188 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.011473 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011932 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032894 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.020188 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.016319 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016468 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.009547 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.011473 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032894 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.020188 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011932 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.033167 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018683 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.033167 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.017595 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.011335 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027107 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.007357 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018683 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.033167 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.033167 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.017595 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008761 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.017595 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.011335 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.011335 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.017595 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.011335 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027107 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.007357 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008761 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027107 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027107 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.007357 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.007357 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.024037 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.018091 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007163 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.024037 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013442 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018091 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.024037 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022261 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007227 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007223 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007338 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007397 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015165 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.018091 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.024037 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007740 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013442 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.018091 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010980 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022261 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015165 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007740 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022261 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022261 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010980 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007223 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007227 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007338 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007397 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015165 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015165 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.006931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7145 %
Double Excitation Contribution : 3.2855 %
||T1||/||T2|| : 5.4256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693751 |
| 3 2 | 1 1 | 3 | | 0.693751 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.051189 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.051189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.036252
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.843107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.843108 22.942138
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 -459.206767098028934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9977 %
Double Excitation Contribution : 3.0023 %
||T1||/||T2|| : 5.6840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.693255 |
| 3 2 | 1 1 | 3 | | 0.693255 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.022870 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.012662 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.012662 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.020091 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008412 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.022870 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.020091 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008412 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.016319 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016468 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032894 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032894 |
| 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.009547 |
| 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.020188 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.020188 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.011473 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011932 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032894 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.020188 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.016319 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016468 |
| 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.009547 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.011473 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032894 |
| 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.020188 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011932 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.033167 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018683 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.033167 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.017595 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.011335 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027107 |
| 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.007357 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018683 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.033167 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.033167 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.017595 |
| 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008761 |
| 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.017595 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.011335 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.011335 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.017595 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.011335 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027107 |
| 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.007357 |
| 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008761 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027107 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027107 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.007357 |
| 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.007357 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.024037 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.018091 |
| 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007163 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.024037 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013442 |
| 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018091 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.024037 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022261 |
| 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007227 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007223 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007338 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007397 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015165 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.018091 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.024037 |
| 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007740 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013442 |
| 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.018091 |
| 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010980 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022261 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015165 |
| 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007740 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022261 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022261 |
| 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010980 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007223 |
| 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007227 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007338 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007397 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015165 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015165 |
| 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.006931
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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= 0.883968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8082728087 21.9942219445
2 0.8443356090 22.9755406586
3 0.8821127355 24.0035085625
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.241602372136299
@@ 4 2 -459.205539571855468
@@ 4 3 -459.167762445345204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3226 %
Double Excitation Contribution (+/-): 0.0992 % / 0.5782 %
||T1||/||T2|| : 12.1086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700763 |
| 3 2 | 1 1 | 3 | | 0.700763 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017323 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9335 %
Double Excitation Contribution (+/-): 0.1577 % / 0.9088 %
||T1||/||T2|| : 9.6313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700747 |
| 3 2 | 1 1 | 3 | | -0.700747 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023518 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.031800 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.031800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4630 %
Double Excitation Contribution (+/-): 0.0709 % / 0.4660 %
||T1||/||T2|| : 13.6100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.698286 |
| 3 2 | 2 1 | 4 | | 0.698286 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.018178 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.018178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014656
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= 0.882113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.808274 21.994251
2 0.844336 22.975565
3 0.882114 24.003541
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 -459.167761268886750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3226 %
Double Excitation Contribution (+/-): 0.0992 % / 0.5782 %
||T1||/||T2|| : 12.1086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700763 |
| 3 2 | 1 1 | 3 | | 0.700763 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017323 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9335 %
Double Excitation Contribution (+/-): 0.1577 % / 0.9088 %
||T1||/||T2|| : 9.6313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700747 |
| 3 2 | 1 1 | 3 | | -0.700747 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023518 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.031800 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.031800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4630 %
Double Excitation Contribution (+/-): 0.0709 % / 0.4660 %
||T1||/||T2|| : 13.6100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.698286 |
| 3 2 | 2 1 | 4 | | 0.698286 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.018178 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.018178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014656
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= 0.844336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.808295 21.994834
2 0.844354 22.976046
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.205520985687883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3226 %
Double Excitation Contribution (+/-): 0.0992 % / 0.5782 %
||T1||/||T2|| : 12.1086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700763 |
| 3 2 | 1 1 | 3 | | 0.700763 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017323 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9335 %
Double Excitation Contribution (+/-): 0.1577 % / 0.9088 %
||T1||/||T2|| : 9.6313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700747 |
| 3 2 | 1 1 | 3 | | -0.700747 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023518 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.031800 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.031800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020655
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.808295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.808315 21.995379
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.241559842356708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3226 %
Double Excitation Contribution (+/-): 0.0992 % / 0.5782 %
||T1||/||T2|| : 12.1086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700763 |
| 3 2 | 1 1 | 3 | | 0.700763 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017323 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016461
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.8884817734
Total MP2 energy: -460.0326122826
Total CC2 energy: -460.0329134064
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5974179 | 16.25657 | 131118.062 | 97.22 |
| ^1A1 | 2 | 0.8155799 | 22.19306 | 178999.095 | 97.90 |
| ^1A1 | 3 | 0.8522165 | 23.18999 | 187039.905 | 98.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5697470 | 15.50361 | 125045.017 | 99.23 |
| ^3A1 | 2 | 0.7156670 | 19.47429 | 157070.746 | 99.55 |
| ^3A1 | 3 | 0.7654872 | 20.82997 | 168005.022 | 99.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4107307 | 11.17655 | 90144.963 | 97.93 |
| ^1B1 | 2 | 0.6185521 | 16.83166 | 135756.503 | 98.46 |
| ^1B1 | 3 | 0.8522828 | 23.19179 | 187054.445 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3942758 | 10.72879 | 86533.535 | 99.36 |
| ^3B1 | 2 | 0.5681798 | 15.46096 | 124701.054 | 99.63 |
| ^3B1 | 3 | 0.8236506 | 22.41267 | 180770.406 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4107307 | 11.17655 | 90144.963 | 97.93 |
| ^1B2 | 2 | 0.6185521 | 16.83166 | 135756.503 | 98.46 |
| ^1B2 | 3 | 0.8522828 | 23.19179 | 187054.445 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3942758 | 10.72879 | 86533.535 | 99.36 |
| ^3B2 | 2 | 0.5681798 | 15.46096 | 124701.054 | 99.63 |
| ^3B2 | 3 | 0.8236506 | 22.41267 | 180770.406 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8515273 | 23.17124 | 186888.648 | 98.59 |
| ^1A2 | 2 | 0.8522169 | 23.19000 | 187039.986 | 98.59 |
| ^1A2 | 3 | 0.9280212 | 25.25274 | 203677.102 | 98.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8142274 | 22.15625 | 178702.247 | 99.63 |
| ^3A2 | 2 | 0.8541488 | 23.24257 | 187464.002 | 99.58 |
| ^3A2 | 3 | 0.8873755 | 24.14672 | 194756.405 | 99.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4354955505
2 ^1A1 -459.2173335117
3 ^1A1 -459.1806968847
1 ^3A1 -459.4631663811
2 ^3A1 -459.3172464233
3 ^3A1 -459.2674261930
1 ^1B1 -459.6221827312
2 ^1B1 -459.4143612617
3 ^1B1 -459.1806306376
1 ^3B1 -459.6386376064
2 ^3B1 -459.4647335909
3 ^3B1 -459.2092628244
1 ^1B2 -459.6221827312
2 ^1B2 -459.4143612617
3 ^1B2 -459.1806306376
1 ^3B2 -459.6386376064
2 ^3B2 -459.4647335909
3 ^3B2 -459.2092628244
1 ^1A2 -459.1813860641
2 ^1A2 -459.1806965187
3 ^1A2 -459.1048922390
1 ^3A2 -459.2186860492
2 ^3A2 -459.1787645593
3 ^3A2 -459.1455379258
Total SCF energy: -459.8884817734
Total RSTAR energy: -460.0329134064
Total CCSD energy: -460.0478268027
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5894638 | 16.04013 | 129372.360 | 95.57 |
| ^1A1 | 2 | 0.8058767 | 21.92902 | 176869.483 | 95.90 |
| ^1A1 | 3 | 0.8469946 | 23.04789 | 185893.817 | 97.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5632366 | 15.32645 | 123616.146 | 98.86 |
| ^3A1 | 2 | 0.7101483 | 19.32412 | 155859.543 | 99.23 |
| ^3A1 | 3 | 0.7638652 | 20.78583 | 167649.025 | 99.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4077549 | 11.09557 | 89491.853 | 97.07 |
| ^1B1 | 2 | 0.6147109 | 16.72713 | 134913.438 | 97.41 |
| ^1B1 | 3 | 0.8427762 | 22.93311 | 184968.005 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3918683 | 10.66328 | 86005.148 | 99.17 |
| ^3B1 | 2 | 0.5657929 | 15.39601 | 124177.189 | 99.44 |
| ^3B1 | 3 | 0.8160970 | 22.20713 | 179112.586 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4077549 | 11.09557 | 89491.853 | 97.07 |
| ^1B2 | 2 | 0.6147109 | 16.72713 | 134913.438 | 97.41 |
| ^1B2 | 3 | 0.8427762 | 22.93311 | 184968.005 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3918683 | 10.66328 | 86005.148 | 99.17 |
| ^3B2 | 2 | 0.5657929 | 15.39601 | 124177.189 | 99.44 |
| ^3B2 | 3 | 0.8160970 | 22.20713 | 179112.586 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8451330 | 22.99724 | 185485.255 | 97.16 |
| ^1A2 | 2 | 0.8469945 | 23.04789 | 185893.796 | 97.14 |
| ^1A2 | 3 | 0.9225655 | 25.10428 | 202479.721 | 97.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8104127 | 22.05245 | 177865.028 | 99.37 |
| ^3A2 | 2 | 0.8464109 | 23.03201 | 185765.716 | 99.11 |
| ^3A2 | 3 | 0.8839679 | 24.05399 | 194008.518 | 99.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4583629537
2 ^1A1 -459.2419501363
3 ^1A1 -459.2008322440
1 ^3A1 -459.4845901953
2 ^3A1 -459.3376784674
3 ^3A1 -459.2839616314
1 ^1B1 -459.6400719128
2 ^1B1 -459.4331159427
3 ^1B1 -459.2050505542
1 ^3B1 -459.6559585132
2 ^3B1 -459.4820338922
3 ^3B1 -459.2317298035
1 ^1B2 -459.6400719128
2 ^1B2 -459.4331159427
3 ^1B2 -459.2050505542
1 ^3B2 -459.6559585132
2 ^3B2 -459.4820338922
3 ^3B2 -459.2317298035
1 ^1A2 -459.2026937908
2 ^1A2 -459.2008323408
3 ^1A2 -459.1252613021
1 ^3A2 -459.2374140991
2 ^3A2 -459.2014159133
3 ^3A2 -459.1638589455
Total SCF energy: -459.8884817734
Total RSTAR energy: -460.0478268027
Total CC3 energy: -460.0498751809
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5882292 | 16.00653 | 129101.391 | 95.04 |
| ^1A1 | 2 | 0.8043660 | 21.88791 | 176537.938 | 95.57 |
| ^1A1 | 3 | 0.8447396 | 22.98653 | 185398.913 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5623261 | 15.30167 | 123416.310 | 98.74 |
| ^3A1 | 2 | 0.7091403 | 19.29669 | 155638.315 | 99.17 |
| ^3A1 | 3 | 0.7623460 | 20.74449 | 167315.613 | 99.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4066723 | 11.06612 | 89254.250 | 96.80 |
| ^1B1 | 2 | 0.6127548 | 16.67391 | 134484.129 | 97.26 |
| ^1B1 | 3 | 0.8413390 | 22.89400 | 184652.560 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3909404 | 10.63803 | 85801.493 | 99.09 |
| ^3B1 | 2 | 0.5642819 | 15.35489 | 123845.569 | 99.40 |
| ^3B1 | 3 | 0.8149096 | 22.17482 | 178851.976 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4066723 | 11.06612 | 89254.250 | 96.80 |
| ^1B2 | 2 | 0.6127548 | 16.67391 | 134484.129 | 97.26 |
| ^1B2 | 3 | 0.8413390 | 22.89400 | 184652.560 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3909404 | 10.63803 | 85801.493 | 99.09 |
| ^3B2 | 2 | 0.5642819 | 15.35489 | 123845.569 | 99.40 |
| ^3B2 | 3 | 0.8149096 | 22.17482 | 178851.976 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8431081 | 22.94214 | 185040.834 | 97.00 |
| ^1A2 | 2 | 0.8447394 | 22.98653 | 185398.868 | 96.71 |
| ^1A2 | 3 | 0.9205440 | 25.04928 | 202036.051 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8083153 | 21.99538 | 177404.709 | 99.32 |
| ^3A2 | 2 | 0.8443542 | 22.97605 | 185314.324 | 98.93 |
| ^3A2 | 3 | 0.8821139 | 24.00354 | 193601.624 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.4616459576
2 ^1A1 -459.2455091427
3 ^1A1 -459.2051355694
1 ^3A1 -459.4875490934
2 ^3A1 -459.3407348317
3 ^3A1 -459.2875291496
1 ^1B1 -459.6432028899
2 ^1B1 -459.4371203986
3 ^1B1 -459.2085362063
1 ^3B1 -459.6589348097
2 ^3B1 -459.4855932427
3 ^3B1 -459.2349656092
1 ^1B2 -459.6432028899
2 ^1B2 -459.4371203986
3 ^1B2 -459.2085362063
1 ^3B2 -459.6589348097
2 ^3B2 -459.4855932427
3 ^3B2 -459.2349656092
1 ^1A2 -459.2067670980
2 ^1A2 -459.2051357765
3 ^1A2 -459.1293311898
1 ^3A2 -459.2415598424
2 ^3A2 -459.2055209857
3 ^3A2 -459.1677612689
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 114.231 49.334
Date and time (Linux) : Thu Jan 16 08:26:18 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 54 seconds
Total wall time used in DALTON: 49.41 seconds
Date and time (Linux) : Thu Jan 16 08:26:18 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink