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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) : Wed Oct 9 14:36:57 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 0.90016348 Isotope 1
6 : 0.00000000 0.00000000 -1.19983652 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1998365239
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9001634761
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.466909 0.000000 1.000000 0.000000
IC 8.466909 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 59688.73 MHz ( 1.991002 cm-1)
@ Nuclear repulsion energy : 22.857142857143 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
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 0.00228867 0.00581721 0.01940412
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 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: 6 2 2 0
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
-20.686325 -11.350468 -1.586215 -0.796010 -0.452965
-0.132918
Huckel EWMO eigenvalues for symmetry : 2
-0.720581 -0.302519
Huckel EWMO eigenvalues for symmetry : 3
-0.720581 -0.302519
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:36:57 2019
Host name : nazare066.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 14
@ 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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 -112.469491995 2.19D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.007196
@ MULPOP C 0.20; O -0.20;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.739013838 4.09D-01 -2.70D-01 5 1 1 0
Virial theorem: -V/T = 1.998305
@ MULPOP C 0.03; O -0.03;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.749652961 9.71D-02 -1.06D-02 5 1 1 0
Virial theorem: -V/T = 2.001120
@ MULPOP C 0.08; O -0.08;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.750501362 2.25D-02 -8.48D-04 5 1 1 0
Virial theorem: -V/T = 2.001387
@ MULPOP C 0.07; O -0.07;
-----------------------------------------------------------------------------
@ 5 -112.750527714 1.57D-02 -2.64D-05 5 1 1 0
Virial theorem: -V/T = 2.001099
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 6 -112.750538298 1.76D-03 -1.06D-05 5 1 1 0
Virial theorem: -V/T = 2.001223
@ MULPOP C 0.07; O -0.07;
-----------------------------------------------------------------------------
@ 7 -112.750538536 3.44D-04 -2.37D-07 5 1 1 0
Virial theorem: -V/T = 2.001228
@ MULPOP C 0.07; O -0.07;
-----------------------------------------------------------------------------
@ 8 -112.750538546 4.55D-05 -1.07D-08 5 1 1 0
Virial theorem: -V/T = 2.001229
@ MULPOP C 0.07; O -0.07;
-----------------------------------------------------------------------------
@ 9 -112.750538546 3.97D-06 -2.18D-10 5 1 1 0
Virial theorem: -V/T = 2.001229
@ MULPOP C 0.07; O -0.07;
-----------------------------------------------------------------------------
@ 10 -112.750538546 4.63D-07 -1.88D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.750538546412 4.63D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.67086233 -11.36049508 -1.53484172 -0.80394314 -0.54691359
0.38083820 0.65240538 1.01659456 1.07493398 1.34445532
1.83551810 2.30953638 2.68856279 2.93958674 3.89608870
6.04890154
2 B1 -0.64199078 0.16149983 0.67269087 1.22118804 1.57260834
3.44316586
3 B2 -0.64199078 0.16149983 0.67269087 1.22118804 1.57260834
3.44316586
4 A2 1.34445532 2.93958674
E(LUMO) : 0.16149983 au (symmetry 3)
- E(HOMO) : -0.54691359 au (symmetry 1)
------------------------------------------
gap : 0.70841342 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.750538546412
@ Nuclear repulsion: 22.857142857143
@ Electronic energy: -135.607681403555
@ Final gradient norm: 0.000000463277
Date and time (Linux) : Wed Oct 9 14:36:57 2019
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0000 1.0007 -0.0164 0.0079 -0.0072 -0.0711 0.5232
2 C :s -0.0001 0.0063 0.4400 0.5833 0.5942 -0.1767 2.2632
3 C :s 0.0012 0.0011 -0.1767 -0.2064 0.2425 1.8552 -3.2054
4 C :pz -0.0005 0.0052 0.3247 0.1977 -0.6757 0.1158 -0.7315
5 C :pz 0.0008 -0.0017 -0.1369 -0.1304 0.1507 1.7055 0.7445
6 C :dxx 0.0001 -0.0014 -0.0120 -0.0046 0.0080 -0.0287 0.1626
7 C :dyy 0.0001 -0.0014 -0.0120 -0.0046 0.0080 -0.0287 0.1626
8 C :dzz -0.0004 -0.0000 0.0264 0.0103 -0.0213 0.0154 0.1782
9 O :s 1.0007 -0.0004 -0.0096 -0.0025 -0.0004 0.0715 -0.0108
10 O :s 0.0048 0.0014 0.8182 -0.4736 -0.0714 -0.1603 0.0263
11 O :s -0.0024 -0.0046 -0.1458 -0.1326 0.0354 -1.9040 0.1850
12 O :pz -0.0025 -0.0009 -0.2414 -0.7347 0.3555 0.0797 0.1638
13 O :pz 0.0018 0.0023 0.0889 0.0785 -0.0239 0.5358 -0.1711
14 O :dxx -0.0008 0.0001 -0.0030 -0.0043 0.0031 0.0297 -0.0038
15 O :dyy -0.0008 0.0001 -0.0030 -0.0043 0.0031 0.0297 -0.0038
16 O :dzz -0.0004 0.0003 0.0157 0.0168 -0.0102 -0.0007 -0.0069
Orbital 8 9 10 11 12 13 14
1 C :s -0.5092 0.0531 -0.0000 -0.2065 0.0332 -0.0307 0.0000
2 C :s -2.0534 0.5282 -0.0000 -0.8530 -0.8259 -1.8819 0.0000
3 C :s 1.0870 -1.0445 0.0000 -1.7111 0.0167 0.0180 0.0000
4 C :pz -1.2077 0.7821 -0.0000 -0.7100 -0.5509 0.9644 -0.0000
5 C :pz 0.6619 -1.0078 0.0000 -1.1160 0.1379 -0.0686 0.0000
6 C :dxx -0.0468 0.1796 0.4907 0.1706 0.5535 0.6024 0.1217
7 C :dyy -0.0468 0.1796 -0.4907 0.1706 0.5535 0.6024 -0.1217
8 C :dzz -0.0963 -0.3364 0.0000 -0.2425 -0.3883 1.1782 -0.0000
9 O :s 0.0430 -0.0001 -0.0000 -0.7534 0.4730 -0.1786 0.0000
10 O :s 0.4726 -0.1625 -0.0000 -2.8950 1.8946 -0.6603 0.0000
11 O :s 0.3286 0.7459 0.0000 6.2134 -1.7049 -0.5089 -0.0000
12 O :pz 0.3860 0.9551 -0.0000 -0.3944 -1.1809 0.6922 -0.0000
13 O :pz -1.7637 -1.0102 0.0000 -0.8655 1.1585 0.1947 0.0000
14 O :dxx 0.0420 -0.0152 0.0476 -0.1078 0.0856 -0.0072 -0.5034
15 O :dyy 0.0420 -0.0152 -0.0476 -0.1078 0.0856 -0.0072 0.5034
16 O :dzz -0.0188 0.0756 0.0000 -0.2262 0.0595 -0.0853 0.0000
Orbital 15
1 C :s 0.5977
2 C :s 2.4806
3 C :s -0.5586
4 C :pz 1.6658
5 C :pz -0.3293
6 C :dxx -0.1296
7 C :dyy -0.1296
8 C :dzz 0.2117
9 O :s 0.2486
10 O :s 0.8422
11 O :s -2.7344
12 O :pz 0.4325
13 O :pz 0.9734
14 O :dxx 0.3703
15 O :dyy 0.3703
16 O :dzz -0.6990
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.4467 -0.6521 1.5502 0.1156 -0.0836 0.4822
2 C :px 0.0797 -0.4818 -1.7343 -0.6586 0.2773 -0.0078
3 C :dxz -0.0641 0.0086 0.0311 -0.3095 1.0489 0.6778
4 O :px -0.7985 0.5081 -0.0110 -1.3025 -0.6041 -0.0489
5 O :px 0.0174 0.2783 0.0039 1.9942 0.0449 -0.4590
6 O :dxz 0.0312 0.0088 -0.0527 0.0293 -0.0962 1.1397
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.4467 -0.6521 1.5502 0.1156 -0.0836 0.4822
2 C :py 0.0797 -0.4818 -1.7343 -0.6586 0.2773 -0.0078
3 C :dyz -0.0641 0.0086 0.0311 -0.3095 1.0489 0.6778
4 O :py -0.7985 0.5081 -0.0110 -1.3025 -0.6041 -0.0489
5 O :py 0.0174 0.2783 0.0039 1.9942 0.0449 -0.4590
6 O :dyz 0.0312 0.0088 -0.0527 0.0293 -0.0962 1.1397
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9815 -0.2434
2 O :dxy -0.0951 1.0067
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:36:57 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -113.0448382233530253
Iter. 1: Coupled cluster CC2 energy : -113.0443136498542884
Iter. 2: Coupled cluster CC2 energy : -113.0499384942254864
Iter. 3: Coupled cluster CC2 energy : -113.0516306052803088
Iter. 4: Coupled cluster CC2 energy : -113.0515419219329800
Iter. 5: Coupled cluster CC2 energy : -113.0515329600228398
Iter. 6: Coupled cluster CC2 energy : -113.0515354733392712
Iter. 7: Coupled cluster CC2 energy : -113.0515350871104232
Iter. 8: Coupled cluster CC2 energy : -113.0515349400883736
Iter. 9: Coupled cluster CC2 energy : -113.0515349552488829
Iter. 10: Coupled cluster CC2 energy : -113.0515349698509340
Iter. 11: Coupled cluster CC2 energy : -113.0515349705369061
CC2 energy converged to within 0.10D-07 is -113.051534970537
Final 2-norm of the CC vector function: 6.72782756D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7505385464
Total MP2 energy: -113.0448382234
Total CC2 energy: -113.0515349705
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4144169748 11.2768595233
2 0.5469625027 14.8836068089
3 0.6133646887 16.6905022054
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.637117995777785
@@ 1 2 -112.504572467856889
@@ 1 3 -112.438170281822579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1631 %
Double Excitation Contribution : 2.8369 %
||T1||/||T2|| : 5.8524
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 | 56 | | -0.687851 |
| 3 3 | 1 1 | 61 | | 0.687851 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.066731 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.066731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3952 %
Double Excitation Contribution : 4.6048 %
||T1||/||T2|| : 4.5515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.473129 |
| 2 2 | 1 1 | 56 | | 0.586587 |
| 3 3 | 1 1 | 61 | | 0.586587 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.043120 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.043120 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.068102 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.111451 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.068102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1335 %
Double Excitation Contribution : 3.8665 %
||T1||/||T2|| : 4.9863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.853259 |
| 2 2 | 1 1 | 56 | | -0.320294 |
| 3 3 | 1 1 | 61 | | -0.320294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.077661 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.046001 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.046001 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.039534 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.064668 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.039534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196095
Printed all double excitations greater than 0.039327
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3367613794 9.1637432826
2 0.3716188671 10.1122637724
3 0.5553232267 15.1111136831
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.714773591111509
@@ 1 2 -112.679916103432859
@@ 1 3 -112.496211743813674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2368 %
Double Excitation Contribution (+/-): 0.3911 % / 0.3721 %
||T1||/||T2|| : 11.4029
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 | 56 | | 0.688910 |
| 3 3 | 1 1 | 61 | | 0.688910 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.044108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1272 %
Double Excitation Contribution (+/-): 0.1856 % / 0.6872 %
||T1||/||T2|| : 10.6571
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 | 56 | | 0.691547 |
| 3 3 | 1 1 | 61 | | -0.691547 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.051974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9972 %
Double Excitation Contribution (+/-): 0.2895 % / 0.7134 %
||T1||/||T2|| : 9.9357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.985937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.028974 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.023790 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026475 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.020775 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.023790 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026475 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.020775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020028
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3363423189 9.1523400655
2 0.5370261529 14.6132249783
3 0.7031184178 19.1328254131
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.715192651644074
@@ 2 2 -112.514508817602689
@@ 2 3 -112.348416552691958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4532 %
Double Excitation Contribution : 3.5468 %
||T1||/||T2|| : 5.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.949551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074871 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.060901 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.043667 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.055560 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.042606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196421
Printed all double excitations greater than 0.037666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4067 %
Double Excitation Contribution : 6.5933 %
||T1||/||T2|| : 3.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.933204 |
| 2 1 | 1 5 | 21 | | 0.200914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.105872 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091051 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.102489 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.079605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193294
Printed all double excitations greater than 0.051355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2803 %
Double Excitation Contribution : 3.7197 %
||T1||/||T2|| : 5.0876
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 | 26 | | 0.973022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.097705 |
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | 0.048818 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.079714 |
| 2 1 1 1 | 1 1 4 5 | 16 45 | 1688 | 0.041351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196245
Printed all double excitations greater than 0.038573
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2469719768 6.7204493492
2 0.4722140033 12.8495966726
3 0.6738806082 18.3372241406
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.804562993758879
@@ 2 2 -112.579320967257672
@@ 2 3 -112.377654362366542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3388 %
Double Excitation Contribution (+/-): 0.1793 % / 0.4819 %
||T1||/||T2|| : 12.2574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.977998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.020666 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017459 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.024236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2504 %
Double Excitation Contribution (+/-): 0.5130 % / 1.2366 %
||T1||/||T2|| : 7.4937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.972985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.044778 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.041904 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049696 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.030758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9240 %
Double Excitation Contribution (+/-): 0.2911 % / 0.7848 %
||T1||/||T2|| : 9.5885
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 | 26 | | 0.981190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.042979 |
| 2 1 1 1 | 1 1 3 5 | 11 45 | (-) 1683 | -0.021602 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.032998 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.038716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020746
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3363423189 9.1523400655
2 0.5370261529 14.6132249783
3 0.7031184178 19.1328254131
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.715192651644074
@@ 3 2 -112.514508817602689
@@ 3 3 -112.348416552691972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4532 %
Double Excitation Contribution : 3.5468 %
||T1||/||T2|| : 5.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.949551 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.060901 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074871 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.043667 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.042606 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.055560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.196421
Printed all double excitations greater than 0.037666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4067 %
Double Excitation Contribution : 6.5933 %
||T1||/||T2|| : 3.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.933204 |
| 3 1 | 1 5 | 21 | | 0.200914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091051 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.105872 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.079605 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.102489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193294
Printed all double excitations greater than 0.051355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2803 %
Double Excitation Contribution : 3.7197 %
||T1||/||T2|| : 5.0876
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 | 28 | | 0.973022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.079714 |
| 4 1 2 1 | 2 4 1 5 | 27 48 | 1813 | 0.041351 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.097705 |
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | 0.048818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196245
Printed all double excitations greater than 0.038573
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2469719768 6.7204493492
2 0.4722140033 12.8495966726
3 0.6738806082 18.3372241406
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.804562993758879
@@ 3 2 -112.579320967257672
@@ 3 3 -112.377654362366542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3388 %
Double Excitation Contribution (+/-): 0.1793 % / 0.4819 %
||T1||/||T2|| : 12.2574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.977998 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.020666 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017459 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.024236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2504 %
Double Excitation Contribution (+/-): 0.5130 % / 1.2366 %
||T1||/||T2|| : 7.4937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.972985 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049696 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.044778 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.030758 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.041904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9240 %
Double Excitation Contribution (+/-): 0.2911 % / 0.7848 %
||T1||/||T2|| : 9.5885
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 | 28 | | 0.981190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.038716 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.042979 |
| 1 1 3 1 | 5 4 1 5 | 32 48 | (-) 1818 | -0.021602 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.032998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020746
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4022470675 10.9456995019
2 0.4144160506 11.2768343757
3 0.9041260322 24.6025208365
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.649287903007945
@@ 4 2 -112.637118919936484
@@ 4 3 -112.147408938332660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7714 %
Double Excitation Contribution : 3.2286 %
||T1||/||T2|| : 5.4747
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 | 16 | | 0.685351 |
| 3 2 | 1 1 | 11 | | -0.685344 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.059371 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.059370 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.059372 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.059371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196745
Printed all double excitations greater than 0.035937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1004 %
Double Excitation Contribution : 3.8996 %
||T1||/||T2|| : 4.9643
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 | 16 | | 0.684070 |
| 3 2 | 1 1 | 11 | | 0.684090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.069309 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.063427 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.063424 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.069307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196062
Printed all double excitations greater than 0.039495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8425 %
Double Excitation Contribution : 6.1575 %
||T1||/||T2|| : 3.9039
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 | 17 | | 0.676625 |
| 3 2 | 2 1 | 12 | | 0.676640 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.090549 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.089574 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.089572 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.090547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193745
Printed all double excitations greater than 0.049629
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3716167402 10.1122058965
2 0.3994208463 10.8687941095
3 0.8988149249 24.4579982547
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.679918230333101
@@ 4 2 -112.652114124261928
@@ 4 3 -112.152720045650028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1272 %
Double Excitation Contribution (+/-): 0.1856 % / 0.6872 %
||T1||/||T2|| : 10.6568
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 | 16 | | 0.691551 |
| 3 2 | 1 1 | 11 | | 0.691543 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.027453 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.024519 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.024518 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.027453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8970 %
Double Excitation Contribution (+/-): 0.2118 % / 0.8912 %
||T1||/||T2|| : 9.4691
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 | 16 | | 0.692801 |
| 3 2 | 1 1 | 11 | | -0.692800 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.032891 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.026949 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.026948 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2377 %
Double Excitation Contribution (+/-): 0.3933 % / 1.3690 %
||T1||/||T2|| : 7.4663
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 | 17 | | 0.690912 |
| 3 2 | 2 1 | 12 | | 0.690923 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.028052 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.043066 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.042542 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.028051 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.042540 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.043065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198230
Printed all double excitations greater than 0.026550
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -113.0515349705369061
Iter. 1: Coupled cluster CCSD energy : -113.0431009534080999
Iter. 2: Coupled cluster CCSD energy : -113.0504423198440946
Iter. 3: Coupled cluster CCSD energy : -113.0520294950457441
Iter. 4: Coupled cluster CCSD energy : -113.0521151111484528
Iter. 5: Coupled cluster CCSD energy : -113.0521489137583728
Iter. 6: Coupled cluster CCSD energy : -113.0521415048385308
Iter. 7: Coupled cluster CCSD energy : -113.0521402058207912
Iter. 8: Coupled cluster CCSD energy : -113.0521399072588764
Iter. 9: Coupled cluster CCSD energy : -113.0521397486822224
Iter. 10: Coupled cluster CCSD energy : -113.0521397317050543
Iter. 11: Coupled cluster CCSD energy : -113.0521397076397392
Iter. 12: Coupled cluster CCSD energy : -113.0521397100108345
CCSD energy converged to within 0.10D-07 is -113.052139710011
Final 2-norm of the CC vector function: 5.37771320D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7505385464
Total RSTAR energy: -113.0515349705
Total CCSD energy: -113.0521397100
+--------------------------------------------+
! 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: 3902
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 0.3968111914 10.7977817885
2 0.5548108630 15.0971715568
3 0.6148101932 16.7298363822
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.655328518592228
@@ 1 2 -112.497328847014984
@@ 1 3 -112.437329516854433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8934 %
Double Excitation Contribution : 5.1066 %
||T1||/||T2|| : 4.3107
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 | 56 | | -0.678625 |
| 3 3 | 1 1 | 61 | | 0.678625 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.093781 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.093781 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.049597 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.049597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194826
Printed all double excitations greater than 0.045196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1621 %
Double Excitation Contribution : 5.8379 %
||T1||/||T2|| : 4.0161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.534138 |
| 2 2 | 1 1 | 56 | | 0.554658 |
| 3 3 | 1 1 | 61 | | 0.554658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.056441 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.053517 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.053517 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.077669 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.083774 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.077669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194074
Printed all double excitations greater than 0.048324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2066 %
Double Excitation Contribution : 6.7934 %
||T1||/||T2|| : 3.7041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.788887 |
| 2 2 | 1 1 | 56 | | -0.371367 |
| 3 3 | 1 1 | 61 | | -0.371367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.095598 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.055337 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.055337 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.057522 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.059634 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.057522 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.052721 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.052721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.193087
Printed all double excitations greater than 0.052128
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.3243639005 8.8263907204
2 0.3609652773 9.8223648475
3 0.5538850318 15.0719784084
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.727775809508145
@@ 1 2 -112.691174432695618
@@ 1 3 -112.498254678213186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1024 %
Double Excitation Contribution (+/-): 0.4178 % / 0.4798 %
||T1||/||T2|| : 10.5072
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 | 56 | | 0.687962 |
| 3 3 | 1 1 | 61 | | 0.687962 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.046823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8846 %
Double Excitation Contribution (+/-): 0.1439 % / 0.9714 %
||T1||/||T2|| : 9.4158
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 | 56 | | 0.690058 |
| 3 3 | 1 1 | 61 | | -0.690058 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.063592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4015 %
Double Excitation Contribution (+/-): 0.2149 % / 1.3836 %
||T1||/||T2|| : 7.8459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.983162 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.037553 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.038949 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028863 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.038949 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028863 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.032421 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.032421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.3337790085 9.0825888418
2 0.5305713677 14.4375813382
3 0.6945273121 18.8990495335
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.718360701502107
@@ 2 2 -112.521568342278798
@@ 2 3 -112.357612397923148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6030 %
Double Excitation Contribution : 5.3970 %
||T1||/||T2|| : 4.1868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.944275 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085805 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.056944 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.056465 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.093539 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.055247 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.046788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.194528
Printed all double excitations greater than 0.046463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9341 %
Double Excitation Contribution : 13.0659 %
||T1||/||T2|| : 2.5794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.908091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.097432 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.073465 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.228589 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.117100 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.116461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.186477
Printed all double excitations greater than 0.072294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2372 %
Double Excitation Contribution : 6.7628 %
||T1||/||T2|| : 3.7130
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 | 26 | | 0.956382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064049 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.112669 |
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | 0.053417 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.072705 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.107773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193119
Printed all double excitations greater than 0.052011
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.2458164616 6.6890061806
2 0.4726431231 12.8612736175
3 0.6550787526 17.8255996259
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.806323248453651
@@ 2 2 -112.579496586887089
@@ 2 3 -112.397060957368012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0395 %
Double Excitation Contribution (+/-): 0.1583 % / 0.8021 %
||T1||/||T2|| : 10.1545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.975720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.023636 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023852 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.036651 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.030270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0022 %
Double Excitation Contribution (+/-): 0.3449 % / 1.6529 %
||T1||/||T2|| : 7.0039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.970350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.045892 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.031582 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.046588 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.053232 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.036720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.5526 %
Double Excitation Contribution (+/-): 6.3741 % / 35.0733 %
||T1||/||T2|| : 1.1886
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 | 26 | | 0.741110 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.344461 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.237165 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.431656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.153039
Printed all double excitations greater than 0.128759
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.3337790085 9.0825888418
2 0.5305713677 14.4375813382
3 0.6945273121 18.8990495335
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.718360701502107
@@ 3 2 -112.521568342278798
@@ 3 3 -112.357612397923162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6030 %
Double Excitation Contribution : 5.3970 %
||T1||/||T2|| : 4.1868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.944275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.056944 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085805 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.056465 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.055247 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.093539 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.046788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.194528
Printed all double excitations greater than 0.046463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9341 %
Double Excitation Contribution : 13.0659 %
||T1||/||T2|| : 2.5794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.908091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.073465 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.097432 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.117100 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.228589 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.116461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.186477
Printed all double excitations greater than 0.072294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2372 %
Double Excitation Contribution : 6.7628 %
||T1||/||T2|| : 3.7130
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 | 28 | | 0.956382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064049 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.072705 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.112669 |
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | 0.053417 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.107773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193119
Printed all double excitations greater than 0.052011
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.2458164616 6.6890061806
2 0.4726431231 12.8612736175
3 0.6550787526 17.8255996259
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.806323248453651
@@ 3 2 -112.579496586887089
@@ 3 3 -112.397060957368012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0395 %
Double Excitation Contribution (+/-): 0.1583 % / 0.8021 %
||T1||/||T2|| : 10.1545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.975720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.023636 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023852 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.036651 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.030270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0022 %
Double Excitation Contribution (+/-): 0.3449 % / 1.6529 %
||T1||/||T2|| : 7.0039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.970350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.046588 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.045892 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.053232 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.036720 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.031582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.5526 %
Double Excitation Contribution (+/-): 6.3741 % / 35.0733 %
||T1||/||T2|| : 1.1886
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 | 28 | | 0.741110 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.344461 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.237165 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.431656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.153039
Printed all double excitations greater than 0.128759
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.3918421629 10.6625676440
2 0.3968111949 10.7977818846
3 0.7488339694 20.3768088504
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.660297547122738
@@ 4 2 -112.655328515062564
@@ 4 3 -112.303305740626143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1951 %
Double Excitation Contribution : 4.8049 %
||T1||/||T2|| : 4.4511
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 | 16 | | 0.678906 |
| 3 2 | 1 1 | 11 | | -0.678906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.078484 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.078484 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.078484 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.078484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6585 %
Double Excitation Contribution : 7.3415 %
||T1||/||T2|| : 3.5526
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 | 16 | | 0.670586 |
| 3 2 | 1 1 | 11 | | 0.670586 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.098012 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.097690 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.087660 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.087660 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.097690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192519
Printed all double excitations greater than 0.054190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5476 %
Double Excitation Contribution : 98.4524 %
||T1||/||T2|| : 0.1254
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 | 16 | | 0.048562 |
| 3 2 | 1 1 | 11 | | 0.048562 |
| 4 1 | 1 4 | 7 | | 0.034536 |
| 4 1 | 1 5 | 9 | | -0.096680 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.263021 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.263021 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.863701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.024880
Printed all double excitations greater than 0.198446
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.3609608669 9.8222448334
2 0.3830351591 10.4229168797
3 0.7048122935 19.1789181143
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.691178843131354
@@ 4 2 -112.669104550927926
@@ 4 3 -112.347327416511732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8845 %
Double Excitation Contribution (+/-): 0.1440 % / 0.9715 %
||T1||/||T2|| : 9.4152
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 | 16 | | 0.690058 |
| 3 2 | 1 1 | 11 | | 0.690058 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.036040 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.027557 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.027557 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.036040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1777 %
Double Excitation Contribution (+/-): 0.1624 % / 1.6599 %
||T1||/||T2|| : 7.3400
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 | 16 | | 0.689445 |
| 3 2 | 1 1 | 11 | | -0.689445 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.051030 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.045781 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.031772 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031772 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.045781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198169
Printed all double excitations greater than 0.026999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0304 %
Double Excitation Contribution (+/-): 6.9475 % / 91.0221 %
||T1||/||T2|| : 0.1440
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 | 16 | | 0.098400 |
| 3 2 | 1 1 | 11 | | -0.098400 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.261834 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.243885 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.261834 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.818427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.028498
Printed all double excitations greater than 0.197959
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -113.0521397100108345
Iter. 1: Coupled cluster CC3 energy : -113.0643621385040092
Iter. 2: Coupled cluster CC3 energy : -113.0634153128323760
Iter. 3: Coupled cluster CC3 energy : -113.0638476198974587
Iter. 4: Coupled cluster CC3 energy : -113.0639475597107264
Iter. 5: Coupled cluster CC3 energy : -113.0639443305504415
Iter. 6: Coupled cluster CC3 energy : -113.0639476417422742
Iter. 7: Coupled cluster CC3 energy : -113.0639480434415987
Iter. 8: Coupled cluster CC3 energy : -113.0639480966676160
Iter. 9: Coupled cluster CC3 energy : -113.0639481056500983
CC3 energy converged to within 0.10D-07 is -113.063948105650
Final 2-norm of the CC vector function: 4.26002563D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7505385464
Total RSTAR energy: -113.0521397100
Total CC3 energy: -113.0639481057
+--------------------------------------------+
! 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: 3902
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= 0.614810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3962676633 10.7829916351
2 0.5490953918 14.9416456746
3 0.6066835808 16.5087000108
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.667680442384324
@@ 1 2 -112.514852713834074
@@ 1 3 -112.457264524859809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9181 %
Double Excitation Contribution : 6.0819 %
||T1||/||T2|| : 3.9297
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 | 56 | | -0.675408 |
| 3 3 | 1 1 | 61 | | 0.675408 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.103902 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.103902 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.060165 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.060165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.193823
Printed all double excitations greater than 0.049323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4850 %
Double Excitation Contribution : 7.5150 %
||T1||/||T2|| : 3.5081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.550552 |
| 2 2 | 1 1 | 56 | | 0.539805 |
| 3 3 | 1 1 | 61 | | 0.539805 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.061486 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.061730 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.061730 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.091219 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.102647 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.091219 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.058997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192338
Printed all double excitations greater than 0.054827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1475 %
Double Excitation Contribution : 8.8525 %
||T1||/||T2|| : 3.2088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.792153 |
| 2 2 | 1 1 | 56 | | -0.355892 |
| 3 3 | 1 1 | 61 | | -0.355892 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.101424 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063270 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063270 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.068279 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.071613 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.068279 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.074334 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.074334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190942
Printed all double excitations greater than 0.059506
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= 0.606684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396287 10.783518
2 0.549104 14.941888
3 0.606704 16.509247
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.457244429216118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9211 %
Double Excitation Contribution : 6.0789 %
||T1||/||T2|| : 3.9307
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 | 56 | | -0.675419 |
| 3 3 | 1 1 | 61 | | 0.675419 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.103870 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.103870 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.060146 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.060146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193826
Printed all double excitations greater than 0.049311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4902 %
Double Excitation Contribution : 7.5098 %
||T1||/||T2|| : 3.5094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.550194 |
| 2 2 | 1 1 | 56 | | 0.540001 |
| 3 3 | 1 1 | 61 | | 0.540001 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.061433 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.061686 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.061686 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.091197 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.102586 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.091197 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.059003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192344
Printed all double excitations greater than 0.054808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1532 %
Double Excitation Contribution : 8.8468 %
||T1||/||T2|| : 3.2099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.792361 |
| 2 2 | 1 1 | 56 | | -0.355716 |
| 3 3 | 1 1 | 61 | | -0.355716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.101427 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063287 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063287 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.068209 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.071513 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.068209 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.074302 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.074302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190948
Printed all double excitations greater than 0.059487
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= 0.549104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396426 10.787291
2 0.549158 14.943348
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.514790152082753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9528 %
Double Excitation Contribution : 6.0472 %
||T1||/||T2|| : 3.9417
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 | 56 | | -0.675531 |
| 3 3 | 1 1 | 61 | | 0.675531 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.103514 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.103514 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.059835 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.059835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193859
Printed all double excitations greater than 0.049182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5424 %
Double Excitation Contribution : 7.4576 %
||T1||/||T2|| : 3.5227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.547759 |
| 2 2 | 1 1 | 56 | | 0.541414 |
| 3 3 | 1 1 | 61 | | 0.541414 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.061072 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.061351 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.061351 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.090877 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.101930 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.090877 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.058832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192398
Printed all double excitations greater than 0.054617
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396769 10.796627
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396768 10.796616
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 -112.667179745131492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0270 %
Double Excitation Contribution : 5.9730 %
||T1||/||T2|| : 3.9676
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 | 56 | | -0.675794 |
| 3 3 | 1 1 | 61 | | 0.675794 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.102706 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.102706 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.059057 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.059057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193935
Printed all double excitations greater than 0.048880
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.553885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3281878150 8.9304447262
2 0.3632874626 9.8855547240
3 0.5461677041 14.8619792394
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.735760290679963
@@ 1 2 -112.700660643030588
@@ 1 3 -112.517780401547952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9307 %
Double Excitation Contribution (+/-): 0.5448 % / 0.5245 %
||T1||/||T2|| : 9.6188
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 | 56 | | 0.687764 |
| 3 3 | 1 1 | 61 | | 0.687764 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.056117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6548 %
Double Excitation Contribution (+/-): 0.1546 % / 1.1907 %
||T1||/||T2|| : 8.5637
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 | 56 | | 0.689528 |
| 3 3 | 1 1 | 61 | | -0.689528 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.074311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0693 %
Double Excitation Contribution (+/-): 0.2433 % / 1.6874 %
||T1||/||T2|| : 7.1270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.981676 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.039138 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.043455 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.031658 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.043455 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.031658 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.038047 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.038047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027790
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= 0.546168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328176 8.930133
2 0.363281 9.885375
3 0.546194 14.862691
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.517754250826457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9307 %
Double Excitation Contribution (+/-): 0.5448 % / 0.5245 %
||T1||/||T2|| : 9.6188
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 | 56 | | 0.687763 |
| 3 3 | 1 1 | 61 | | 0.687763 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.056117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6548 %
Double Excitation Contribution (+/-): 0.1546 % / 1.1907 %
||T1||/||T2|| : 8.5637
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 | 56 | | 0.689528 |
| 3 3 | 1 1 | 61 | | -0.689528 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.074311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0693 %
Double Excitation Contribution (+/-): 0.2433 % / 1.6874 %
||T1||/||T2|| : 7.1270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.981676 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.039138 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.043455 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.031658 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.043455 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.031658 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.038047 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.038047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027790
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= 0.363281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328144 8.929246
2 0.363403 9.888693
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= 0.363403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328144 8.929250
2 0.363403 9.888696
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.700545218258682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9480 %
Double Excitation Contribution (+/-): 0.5297 % / 0.5223 %
||T1||/||T2|| : 9.6982
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 | 56 | | 0.687806 |
| 3 3 | 1 1 | 61 | | 0.687806 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.055008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6772 %
Double Excitation Contribution (+/-): 0.1539 % / 1.1689 %
||T1||/||T2|| : 8.6369
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 | 56 | | 0.689596 |
| 3 3 | 1 1 | 61 | | -0.689596 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.073185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023003
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328146 8.929298
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.735802443752533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9505 %
Double Excitation Contribution (+/-): 0.5277 % / 0.5218 %
||T1||/||T2|| : 9.7097
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 | 56 | | 0.687813 |
| 3 3 | 1 1 | 61 | | 0.687813 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.054879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020490
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.694527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3291748343 8.9573028876
2 0.5211608970 14.1815094048
3 0.6835954355 18.6015780401
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.734773271380064
@@ 2 2 -112.542787208602860
@@ 2 3 -112.380352670129412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3354 %
Double Excitation Contribution : 6.6646 %
||T1||/||T2|| : 3.7423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.941124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098687 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.067975 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059697 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.109435 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.065566 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.057172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193220
Printed all double excitations greater than 0.051632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8539 %
Double Excitation Contribution : 21.1461 %
||T1||/||T2|| : 1.9311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.867903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.137229 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.107840 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.295312 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.154681 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.159254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.177599
Printed all double excitations greater than 0.091970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.5056 %
Double Excitation Contribution : 72.4944 %
||T1||/||T2|| : 0.6160
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 | 26 | | 0.424271 |
| 2 1 | 1 4 | 16 | | -0.235313 |
| 2 1 | 1 5 | 21 | | -0.124982 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.408602 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.175760 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.336916 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.569758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.104892
Printed all double excitations greater than 0.170287
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= 0.683595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329222 8.958575
2 0.521214 14.182949
3 0.683777 18.606528
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= 0.683777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329221 8.958555
2 0.521213 14.182927
3 0.683775 18.606459
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.380173292966504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3406 %
Double Excitation Contribution : 6.6594 %
||T1||/||T2|| : 3.7438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.941130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098624 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.067914 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059690 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.109387 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.065544 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.057127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193226
Printed all double excitations greater than 0.051612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8977 %
Double Excitation Contribution : 21.1023 %
||T1||/||T2|| : 1.9336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.868125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.136942 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.107574 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.295045 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.154495 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.159105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.177649
Printed all double excitations greater than 0.091874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8931 %
Double Excitation Contribution : 72.1069 %
||T1||/||T2|| : 0.6220
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 | 26 | | 0.430013 |
| 2 1 | 1 4 | 16 | | -0.233762 |
| 2 1 | 1 5 | 21 | | -0.124038 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.406786 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.175726 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.336803 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.567863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.105628
Printed all double excitations greater than 0.169832
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= 0.521213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329866 8.976103
2 0.521970 14.203514
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= 0.521970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329863 8.976033
2 0.521967 14.203438
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.541981335219148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4153 %
Double Excitation Contribution : 6.5847 %
||T1||/||T2|| : 3.7665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.941232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.097744 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.067046 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059542 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.108718 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.065203 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.056529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.193303
Printed all double excitations greater than 0.051321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5022 %
Double Excitation Contribution : 20.4978 %
||T1||/||T2|| : 1.9694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.871174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.133012 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.103942 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.291239 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.151799 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.157079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.178328
Printed all double excitations greater than 0.090549
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330526 8.994066
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330524 8.994013
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.733424202728770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4927 %
Double Excitation Contribution : 6.5073 %
||T1||/||T2|| : 3.7904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.941354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.096841 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.066189 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059383 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.108004 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.064841 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.055877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.193383
Printed all double excitations greater than 0.051019
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.655079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2416627819 6.5759788079
2 0.4717372621 12.8366238863
3 0.5955832408 16.2066443945
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.822285323736651
@@ 2 2 -112.592210843506734
@@ 2 3 -112.468364864848510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8136 %
Double Excitation Contribution (+/-): 0.1953 % / 0.9911 %
||T1||/||T2|| : 9.1261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.975757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027395 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025208 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.023239 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.044812 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.037506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7112 %
Double Excitation Contribution (+/-): 0.5763 % / 2.7125 %
||T1||/||T2|| : 5.4228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.963058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.061934 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.045274 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.065339 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.075745 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.055948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5913 %
Double Excitation Contribution (+/-): 14.7880 % / 76.6206 %
||T1||/||T2|| : 0.3066
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 | 26 | | 0.131757 |
| 1 2 | 5 1 | 30 | | 0.065250 |
| 2 1 | 1 3 | 11 | | -0.062417 |
| 2 1 | 1 4 | 16 | | 0.170587 |
| 2 1 | 1 5 | 21 | | 0.141210 |
| 4 3 | 1 1 | 37 | | -0.065250 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.486850 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.365868 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.665640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.058622
Printed all double excitations greater than 0.191216
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= 0.595583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241919 6.582944
2 0.471785 12.837935
3 0.596734 16.237966
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= 0.596734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241915 6.582837
2 0.471792 12.838105
3 0.596713 16.237397
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.467234738536860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8180 %
Double Excitation Contribution (+/-): 0.1945 % / 0.9875 %
||T1||/||T2|| : 9.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.975758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027310 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025187 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.023164 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.044689 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.037366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7590 %
Double Excitation Contribution (+/-): 0.5659 % / 2.6752 %
||T1||/||T2|| : 5.4639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.963342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.061314 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.044668 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.064628 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.075123 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.055491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196732
Printed all double excitations greater than 0.036006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5775 %
Double Excitation Contribution (+/-): 14.7813 % / 76.6412 %
||T1||/||T2|| : 0.3063
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 | 26 | | 0.134208 |
| 1 2 | 5 1 | 30 | | 0.065361 |
| 2 1 | 1 3 | 11 | | -0.062615 |
| 2 1 | 1 4 | 16 | | 0.168618 |
| 2 1 | 1 5 | 21 | | 0.140429 |
| 4 3 | 1 1 | 37 | | -0.065361 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.486822 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.365740 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.665669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.058575
Printed all double excitations greater than 0.191230
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= 0.471792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242409 6.596289
2 0.471898 12.840992
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= 0.471898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242409 6.596281
2 0.471898 12.841007
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.592049772052832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8265 %
Double Excitation Contribution (+/-): 0.1933 % / 0.9803 %
||T1||/||T2|| : 9.1768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.975755 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027148 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025152 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.023052 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.044423 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.037118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8479 %
Double Excitation Contribution (+/-): 0.5476 % / 2.6045 %
||T1||/||T2|| : 5.5430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.963881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.060168 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.043556 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.063310 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.073845 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.054681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196823
Printed all double excitations greater than 0.035508
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243196 6.617702
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243194 6.617651
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.820753916451537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8412 %
Double Excitation Contribution (+/-): 0.1911 % / 0.9677 %
||T1||/||T2|| : 9.2357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.975755 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026869 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025101 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022850 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.043986 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.036608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021529
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.694527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3291748343 8.9573028876
2 0.5211608970 14.1815094048
3 0.6835954355 18.6015780401
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.734773271380064
@@ 3 2 -112.542787208602860
@@ 3 3 -112.380352670129412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3354 %
Double Excitation Contribution : 6.6646 %
||T1||/||T2|| : 3.7423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.941124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.067975 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098687 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059697 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.065566 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.109435 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.057172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193220
Printed all double excitations greater than 0.051632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8539 %
Double Excitation Contribution : 21.1461 %
||T1||/||T2|| : 1.9311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.867903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.107840 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.137229 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.154681 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.295312 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.159254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.177599
Printed all double excitations greater than 0.091970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.5056 %
Double Excitation Contribution : 72.4944 %
||T1||/||T2|| : 0.6160
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 | 28 | | 0.424271 |
| 3 1 | 1 4 | 16 | | -0.235313 |
| 3 1 | 1 5 | 21 | | -0.124982 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.175760 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.408602 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.569758 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.336916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.104892
Printed all double excitations greater than 0.170287
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= 0.683595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329222 8.958575
2 0.521214 14.182949
3 0.683777 18.606528
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= 0.683777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329221 8.958555
2 0.521213 14.182927
3 0.683775 18.606459
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.380173292966504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3406 %
Double Excitation Contribution : 6.6594 %
||T1||/||T2|| : 3.7438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.941130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.067914 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098624 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059690 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.065544 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.109387 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.057127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.193226
Printed all double excitations greater than 0.051612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8977 %
Double Excitation Contribution : 21.1023 %
||T1||/||T2|| : 1.9336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.868125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.107574 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.136942 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.154495 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.295045 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.159105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.177649
Printed all double excitations greater than 0.091874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8931 %
Double Excitation Contribution : 72.1069 %
||T1||/||T2|| : 0.6220
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 | 28 | | 0.430013 |
| 3 1 | 1 4 | 16 | | -0.233762 |
| 3 1 | 1 5 | 21 | | -0.124038 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.175726 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.406786 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.567863 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.336803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.105628
Printed all double excitations greater than 0.169832
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= 0.521213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329866 8.976103
2 0.521970 14.203514
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= 0.521970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329863 8.976033
2 0.521967 14.203438
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.541981335219148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4153 %
Double Excitation Contribution : 6.5847 %
||T1||/||T2|| : 3.7665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.941232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.067046 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.097744 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059542 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.065203 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.108718 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.056529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.193303
Printed all double excitations greater than 0.051321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5022 %
Double Excitation Contribution : 20.4978 %
||T1||/||T2|| : 1.9694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.871174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.103942 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.133012 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.151799 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.291239 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.157079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.178328
Printed all double excitations greater than 0.090549
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330526 8.994066
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330524 8.994013
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.733424202728770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4927 %
Double Excitation Contribution : 6.5073 %
||T1||/||T2|| : 3.7904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.941354 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.066189 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.096841 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059383 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.064841 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.108004 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.055877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.193383
Printed all double excitations greater than 0.051019
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.655079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2416627819 6.5759788079
2 0.4717372621 12.8366238863
3 0.5955832408 16.2066443945
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.822285323736651
@@ 3 2 -112.592210843506734
@@ 3 3 -112.468364864848525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8136 %
Double Excitation Contribution (+/-): 0.1953 % / 0.9911 %
||T1||/||T2|| : 9.1261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.975757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027395 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025208 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.044812 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.023239 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.037506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7112 %
Double Excitation Contribution (+/-): 0.5763 % / 2.7125 %
||T1||/||T2|| : 5.4228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.963058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.065339 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.061934 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.075745 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.055948 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.045274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5913 %
Double Excitation Contribution (+/-): 14.7880 % / 76.6206 %
||T1||/||T2|| : 0.3066
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 | 28 | | 0.131757 |
| 1 3 | 5 1 | 32 | | -0.065250 |
| 3 1 | 1 3 | 11 | | -0.062417 |
| 3 1 | 1 4 | 16 | | 0.170587 |
| 3 1 | 1 5 | 21 | | 0.141210 |
| 4 2 | 1 1 | 26 | | -0.065250 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.486850 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.365868 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.665640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.058622
Printed all double excitations greater than 0.191216
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= 0.595583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241919 6.582944
2 0.471785 12.837935
3 0.596734 16.237966
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= 0.596734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241915 6.582837
2 0.471792 12.838105
3 0.596713 16.237397
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.467234738536860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8180 %
Double Excitation Contribution (+/-): 0.1945 % / 0.9875 %
||T1||/||T2|| : 9.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.975758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027310 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025187 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.044689 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.023164 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.037366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7590 %
Double Excitation Contribution (+/-): 0.5659 % / 2.6752 %
||T1||/||T2|| : 5.4639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.963342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.064628 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.061314 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.075123 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.055491 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.044668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196732
Printed all double excitations greater than 0.036006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5775 %
Double Excitation Contribution (+/-): 14.7813 % / 76.6412 %
||T1||/||T2|| : 0.3063
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 | 28 | | 0.134208 |
| 1 3 | 5 1 | 32 | | -0.065361 |
| 3 1 | 1 3 | 11 | | -0.062615 |
| 3 1 | 1 4 | 16 | | 0.168618 |
| 3 1 | 1 5 | 21 | | 0.140429 |
| 4 2 | 1 1 | 26 | | -0.065361 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.486822 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.365740 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.665669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.058575
Printed all double excitations greater than 0.191230
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= 0.471792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242409 6.596289
2 0.471898 12.840992
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= 0.471898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242409 6.596281
2 0.471898 12.841007
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.592049772052832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8265 %
Double Excitation Contribution (+/-): 0.1933 % / 0.9803 %
||T1||/||T2|| : 9.1768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.975755 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027148 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025152 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.044423 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.023052 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.037118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8479 %
Double Excitation Contribution (+/-): 0.5476 % / 2.6045 %
||T1||/||T2|| : 5.5430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.963881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.063310 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.060168 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.073845 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.054681 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.043556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196823
Printed all double excitations greater than 0.035508
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243196 6.617702
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243194 6.617651
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.820753916451537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8412 %
Double Excitation Contribution (+/-): 0.1911 % / 0.9677 %
||T1||/||T2|| : 9.2357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.975755 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026869 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025101 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.043986 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022850 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.036608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021529
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 0.748834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3919543641 10.6656207931
2 0.3959175570 10.7734647582
3 0.6664487635 18.1349933594
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.671993741592530
@@ 4 2 -112.668030548681045
@@ 4 3 -112.397499342165943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0206 %
Double Excitation Contribution : 5.9794 %
||T1||/||T2|| : 3.9654
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 | 16 | | 0.674925 |
| 3 2 | 1 1 | 11 | | -0.674925 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.091706 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.091706 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.091706 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.091706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.193928
Printed all double excitations greater than 0.048905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0003 %
Double Excitation Contribution : 8.9997 %
||T1||/||T2|| : 3.1799
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 | 16 | | 0.664839 |
| 3 2 | 1 1 | 11 | | 0.664839 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.120144 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.109142 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.097187 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.097187 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.109142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190788
Printed all double excitations greater than 0.059999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6057 %
Double Excitation Contribution : 98.3943 %
||T1||/||T2|| : 0.1277
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 | 16 | | 0.065080 |
| 3 2 | 1 1 | 11 | | 0.065080 |
| 4 1 | 1 4 | 7 | | 0.033109 |
| 4 1 | 1 5 | 9 | | -0.078391 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.294283 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.294283 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.851459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.025344
Printed all double excitations greater than 0.198388
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= 0.666449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392087 10.669243
2 0.396137 10.779434
3 0.668870 18.200866
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= 0.668870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392083 10.669130
2 0.396131 10.779261
3 0.668801 18.198991
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.395147456283354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0747 %
Double Excitation Contribution : 5.9253 %
||T1||/||T2|| : 3.9846
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 | 16 | | 0.675114 |
| 3 2 | 1 1 | 11 | | -0.675114 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.091100 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.091100 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.091100 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.091100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.193984
Printed all double excitations greater than 0.048684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0799 %
Double Excitation Contribution : 8.9201 %
||T1||/||T2|| : 3.1954
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 | 16 | | 0.665126 |
| 3 2 | 1 1 | 11 | | 0.665126 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.119152 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.108574 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.096722 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.096722 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.108574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.190872
Printed all double excitations greater than 0.059733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5872 %
Double Excitation Contribution : 98.4128 %
||T1||/||T2|| : 0.1270
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 | 16 | | 0.064144 |
| 3 2 | 1 1 | 11 | | 0.064144 |
| 4 1 | 1 4 | 7 | | 0.033227 |
| 4 1 | 1 5 | 9 | | -0.078789 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.293974 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.293974 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.851434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.025197
Printed all double excitations greater than 0.198406
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= 0.396131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392490 10.680198
2 0.396768 10.796603
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= 0.396768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392489 10.680173
2 0.396767 10.796566
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.667181594561924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2252 %
Double Excitation Contribution : 5.7748 %
||T1||/||T2|| : 4.0394
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 | 16 | | 0.675651 |
| 3 2 | 1 1 | 11 | | -0.675651 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.089406 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.089406 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.089406 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.089406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194139
Printed all double excitations greater than 0.048061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3020 %
Double Excitation Contribution : 8.6980 %
||T1||/||T2|| : 3.2399
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 | 16 | | 0.665930 |
| 3 2 | 1 1 | 11 | | 0.665930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.116340 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.106975 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.095460 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.095460 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.106975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.191104
Printed all double excitations greater than 0.058985
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392495 10.680340
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.671452809468164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2252 %
Double Excitation Contribution : 5.7748 %
||T1||/||T2|| : 4.0394
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 | 16 | | 0.675651 |
| 3 2 | 1 1 | 11 | | -0.675651 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.089406 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.089406 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.089406 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.089406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194139
Printed all double excitations greater than 0.048061
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 0.704812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3631994264 9.8831591372
2 0.3824838903 10.4079160935
3 0.6193116809 16.8523280935
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.700748679229932
@@ 4 2 -112.681464215334969
@@ 4 3 -112.444636424793998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6337 %
Double Excitation Contribution (+/-): 0.1551 % / 1.2112 %
||T1||/||T2|| : 8.4965
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 | 16 | | 0.689460 |
| 3 2 | 1 1 | 11 | | 0.689460 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042732 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.032635 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.032635 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7047 %
Double Excitation Contribution (+/-): 0.1822 % / 2.1131 %
||T1||/||T2|| : 6.5243
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 | 16 | | 0.688063 |
| 3 2 | 1 1 | 11 | | -0.688063 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.064354 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.052361 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.035682 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035682 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.052361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5401 %
Double Excitation Contribution (+/-): 7.9969 % / 88.4629 %
||T1||/||T2|| : 0.1916
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 | 16 | | 0.129894 |
| 3 2 | 1 1 | 11 | | -0.129894 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.292930 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.263978 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.292930 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.789587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.037630
Printed all double excitations greater than 0.196428
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= 0.619312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363246 9.884439
2 0.382682 10.413310
3 0.621890 16.922475
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= 0.621890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363249 9.884505
2 0.382682 10.413311
3 0.621814 16.920423
Converged root to diff. 0.000075 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.442133973374297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6458 %
Double Excitation Contribution (+/-): 0.1547 % / 1.1995 %
||T1||/||T2|| : 8.5348
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 | 16 | | 0.689495 |
| 3 2 | 1 1 | 11 | | 0.689495 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042421 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.032349 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.032349 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7285 %
Double Excitation Contribution (+/-): 0.1816 % / 2.0899 %
||T1||/||T2|| : 6.5593
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 | 16 | | 0.688142 |
| 3 2 | 1 1 | 11 | | -0.688142 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.063734 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.052022 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.035426 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035426 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.052022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197715
Printed all double excitations greater than 0.030143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4420 %
Double Excitation Contribution (+/-): 7.9780 % / 88.5800 %
||T1||/||T2|| : 0.1888
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 | 16 | | 0.128102 |
| 3 2 | 1 1 | 11 | | -0.128102 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.292384 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.263617 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.292384 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.790367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.037105
Printed all double excitations greater than 0.196528
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= 0.382682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363390 9.888355
2 0.383174 10.426694
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= 0.383174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363391 9.888365
2 0.383174 10.426696
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.680774074235217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6751 %
Double Excitation Contribution (+/-): 0.1539 % / 1.1710 %
||T1||/||T2|| : 8.6300
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 | 16 | | 0.689589 |
| 3 2 | 1 1 | 11 | | 0.689589 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.041633 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031658 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031658 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.041633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7852 %
Double Excitation Contribution (+/-): 0.1800 % / 2.0348 %
||T1||/||T2|| : 6.6446
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 | 16 | | 0.688332 |
| 3 2 | 1 1 | 11 | | -0.688332 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.062235 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.051194 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.034868 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.034868 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.051194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197773
Printed all double excitations greater than 0.029764
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363405 9.888756
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.700542990679537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6768 %
Double Excitation Contribution (+/-): 0.1538 % / 1.1694 %
||T1||/||T2|| : 8.6357
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 | 16 | | 0.689595 |
| 3 2 | 1 1 | 11 | | 0.689595 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.041594 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031622 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031622 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.041594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023006
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7505385464
Total MP2 energy: -113.0448382234
Total CC2 energy: -113.0515349705
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4144170 | 11.27686 | 90954.012 | 97.16 |
| ^1A1 | 2 | 0.5469625 | 14.88361 | 120044.393 | 95.40 |
| ^1A1 | 3 | 0.6133647 | 16.69050 | 134617.988 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3367614 | 9.16374 | 73910.579 | 99.24 |
| ^3A1 | 2 | 0.3716189 | 10.11226 | 81560.913 | 99.13 |
| ^3A1 | 3 | 0.5553232 | 15.11111 | 121879.359 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3363423 | 9.15234 | 73818.606 | 96.45 |
| ^1B1 | 2 | 0.5370262 | 14.61322 | 117863.616 | 93.41 |
| ^1B1 | 3 | 0.7031184 | 19.13283 | 154316.654 | 96.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2469720 | 6.72045 | 54204.083 | 99.34 |
| ^3B1 | 2 | 0.4722140 | 12.84960 | 103638.993 | 98.25 |
| ^3B1 | 3 | 0.6738806 | 18.33722 | 147899.697 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3363423 | 9.15234 | 73818.606 | 96.45 |
| ^1B2 | 2 | 0.5370262 | 14.61322 | 117863.616 | 93.41 |
| ^1B2 | 3 | 0.7031184 | 19.13283 | 154316.654 | 96.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2469720 | 6.72045 | 54204.083 | 99.34 |
| ^3B2 | 2 | 0.4722140 | 12.84960 | 103638.993 | 98.25 |
| ^3B2 | 3 | 0.6738806 | 18.33722 | 147899.697 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4022471 | 10.94570 | 88283.026 | 96.77 |
| ^1A2 | 2 | 0.4144161 | 11.27683 | 90953.809 | 96.10 |
| ^1A2 | 3 | 0.9041260 | 24.60252 | 198432.726 | 93.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3716167 | 10.11221 | 81560.446 | 99.13 |
| ^3A2 | 2 | 0.3994208 | 10.86879 | 87662.742 | 98.90 |
| ^3A2 | 3 | 0.8988149 | 24.45800 | 197267.072 | 98.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6371179958
2 ^1A1 -112.5045724679
3 ^1A1 -112.4381702818
1 ^3A1 -112.7147735911
2 ^3A1 -112.6799161034
3 ^3A1 -112.4962117438
1 ^1B1 -112.7151926516
2 ^1B1 -112.5145088176
3 ^1B1 -112.3484165527
1 ^3B1 -112.8045629938
2 ^3B1 -112.5793209673
3 ^3B1 -112.3776543624
1 ^1B2 -112.7151926516
2 ^1B2 -112.5145088176
3 ^1B2 -112.3484165527
1 ^3B2 -112.8045629938
2 ^3B2 -112.5793209673
3 ^3B2 -112.3776543624
1 ^1A2 -112.6492879030
2 ^1A2 -112.6371189199
3 ^1A2 -112.1474089383
1 ^3A2 -112.6799182303
2 ^3A2 -112.6521141243
3 ^3A2 -112.1527200457
Total SCF energy: -112.7505385464
Total RSTAR energy: -113.0515349705
Total CCSD energy: -113.0521397100
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3968112 | 10.79778 | 87089.989 | 94.89 |
| ^1A1 | 2 | 0.5548109 | 15.09717 | 121766.909 | 94.16 |
| ^1A1 | 3 | 0.6148102 | 16.72984 | 134935.239 | 93.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3243639 | 8.82639 | 71189.647 | 99.10 |
| ^3A1 | 2 | 0.3609653 | 9.82236 | 79222.720 | 98.88 |
| ^3A1 | 3 | 0.5538850 | 15.07198 | 121563.712 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3337790 | 9.08259 | 73256.024 | 94.60 |
| ^1B1 | 2 | 0.5305714 | 14.43758 | 116446.954 | 86.93 |
| ^1B1 | 3 | 0.6945273 | 18.89905 | 152431.124 | 93.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2458165 | 6.68901 | 53950.477 | 99.04 |
| ^3B1 | 2 | 0.4726431 | 12.86127 | 103733.174 | 98.00 |
| ^3B1 | 3 | 0.6550788 | 17.82560 | 143773.166 | 58.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3337790 | 9.08259 | 73256.024 | 94.60 |
| ^1B2 | 2 | 0.5305714 | 14.43758 | 116446.954 | 86.93 |
| ^1B2 | 3 | 0.6945273 | 18.89905 | 152431.124 | 93.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2458165 | 6.68901 | 53950.477 | 99.04 |
| ^3B2 | 2 | 0.4726431 | 12.86127 | 103733.174 | 98.00 |
| ^3B2 | 3 | 0.6550788 | 17.82560 | 143773.166 | 58.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3918422 | 10.66257 | 85999.413 | 95.20 |
| ^1A2 | 2 | 0.3968112 | 10.79778 | 87089.990 | 92.66 |
| ^1A2 | 3 | 0.7488340 | 20.37681 | 164350.058 | 1.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3609609 | 9.82224 | 79221.752 | 98.88 |
| ^3A2 | 2 | 0.3830352 | 10.42292 | 84066.500 | 98.18 |
| ^3A2 | 3 | 0.7048123 | 19.17892 | 154688.417 | 2.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6553285186
2 ^1A1 -112.4973288470
3 ^1A1 -112.4373295169
1 ^3A1 -112.7277758095
2 ^3A1 -112.6911744327
3 ^3A1 -112.4982546782
1 ^1B1 -112.7183607015
2 ^1B1 -112.5215683423
3 ^1B1 -112.3576123979
1 ^3B1 -112.8063232485
2 ^3B1 -112.5794965869
3 ^3B1 -112.3970609574
1 ^1B2 -112.7183607015
2 ^1B2 -112.5215683423
3 ^1B2 -112.3576123979
1 ^3B2 -112.8063232485
2 ^3B2 -112.5794965869
3 ^3B2 -112.3970609574
1 ^1A2 -112.6602975471
2 ^1A2 -112.6553285151
3 ^1A2 -112.3033057406
1 ^3A2 -112.6911788431
2 ^3A2 -112.6691045509
3 ^3A2 -112.3473274165
Total SCF energy: -112.7505385464
Total RSTAR energy: -113.0521397100
Total CC3 energy: -113.0639481057
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3967684 | 10.79662 | 87080.589 | 94.03 |
| ^1A1 | 2 | 0.5491580 | 14.94335 | 120526.238 | 92.54 |
| ^1A1 | 3 | 0.6067037 | 16.50925 | 133156.065 | 91.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3281457 | 8.92930 | 72019.648 | 98.95 |
| ^3A1 | 2 | 0.3634029 | 9.88870 | 79757.714 | 98.68 |
| ^3A1 | 3 | 0.5461939 | 14.86269 | 119875.694 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3305239 | 8.99401 | 72541.611 | 93.49 |
| ^1B1 | 2 | 0.5219668 | 14.20344 | 114558.463 | 79.50 |
| ^1B1 | 3 | 0.6837748 | 18.60646 | 150071.224 | 27.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2431942 | 6.61765 | 53374.955 | 98.84 |
| ^3B1 | 2 | 0.4718983 | 12.84101 | 103569.712 | 96.85 |
| ^3B1 | 3 | 0.5967134 | 16.23740 | 130963.445 | 8.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3305239 | 8.99401 | 72541.611 | 93.49 |
| ^1B2 | 2 | 0.5219668 | 14.20344 | 114558.463 | 79.50 |
| ^1B2 | 3 | 0.6837748 | 18.60646 | 150071.224 | 27.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2431942 | 6.61765 | 53374.955 | 98.84 |
| ^3B2 | 2 | 0.4718983 | 12.84101 | 103569.712 | 96.85 |
| ^3B2 | 3 | 0.5967134 | 16.23740 | 130963.445 | 8.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3924953 | 10.68034 | 86142.760 | 94.23 |
| ^1A2 | 2 | 0.3967665 | 10.79657 | 87080.183 | 91.30 |
| ^1A2 | 3 | 0.6688006 | 18.19899 | 146784.775 | 1.59 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3634051 | 9.88876 | 79758.203 | 98.68 |
| ^3A2 | 2 | 0.3831740 | 10.42670 | 84096.979 | 97.79 |
| ^3A2 | 3 | 0.6218141 | 16.92042 | 136472.426 | 3.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6671797451
2 ^1A1 -112.5147901521
3 ^1A1 -112.4572444292
1 ^3A1 -112.7358024438
2 ^3A1 -112.7005452183
3 ^3A1 -112.5177542508
1 ^1B1 -112.7334242027
2 ^1B1 -112.5419813352
3 ^1B1 -112.3801732930
1 ^3B1 -112.8207539165
2 ^3B1 -112.5920497721
3 ^3B1 -112.4672347385
1 ^1B2 -112.7334242027
2 ^1B2 -112.5419813352
3 ^1B2 -112.3801732930
1 ^3B2 -112.8207539165
2 ^3B2 -112.5920497721
3 ^3B2 -112.4672347385
1 ^1A2 -112.6714528095
2 ^1A2 -112.6671815946
3 ^1A2 -112.3951474563
1 ^3A2 -112.7005429907
2 ^3A2 -112.6807740742
3 ^3A2 -112.4421339734
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1500.553 198.415
Date and time (Linux) : Wed Oct 9 14:40:16 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 minutes 1 second
Total wall time used in DALTON: 3 minutes 19 seconds
Date and time (Linux) : Wed Oct 9 14:40:16 2019
Host name : nazare066.cluster
Reference in New Issue Copy Permalink