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BSE-PES/Data/diatomics/CO/TZ-FC/co_co-30.out
Pierre-Francois Loos 1f055f22a6 data
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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 15:26:16 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
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 3.000
*******************************************************************
*********** 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-pVTZ"
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-pVTZ"
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 1.28594782 Isotope 1
6 : 0.00000000 0.00000000 -1.71405218 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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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 -1.7140521770
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2859478230
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 : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.279406 0.000000 1.000000 0.000000
IC 17.279406 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 29247.48 MHz ( 0.975591 cm-1)
@ Nuclear repulsion energy : 16.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
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 0.00326952 0.00831030 0.02772016
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.69 seconds
Total CPU time used in HERMIT: 0.73 seconds
Total wall time used in HERMIT: 0.21 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
-20.681852 -11.339772 -1.395551 -0.804454 -0.522498
-0.260772
Huckel EWMO eigenvalues for symmetry : 2
-0.653420 -0.369680
Huckel EWMO eigenvalues for symmetry : 3
-0.653420 -0.369680
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:26:16 2019
Host name : nazare087.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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** 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
-Implicit frozen core calculation
-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 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -112.296536400 2.06D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.996138
@ MULPOP C 0.94; O -0.94;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.321096839 2.07D+00 -2.46D-02 5 1 1 0
Virial theorem: -V/T = 2.023249
@ MULPOP C -0.28; O 0.28;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.525488841 2.03D-01 -2.04D-01 5 1 1 0
Virial theorem: -V/T = 2.009558
@ MULPOP C 0.30; O -0.30;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.530216611 9.54D-02 -4.73D-03 5 1 1 0
Virial theorem: -V/T = 2.008913
@ MULPOP C 0.40; O -0.40;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.531859869 5.38D-02 -1.64D-03 5 1 1 0
Virial theorem: -V/T = 2.008898
@ MULPOP C 0.40; O -0.40;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -112.533072585 2.43D-02 -1.21D-03 5 1 1 0
Virial theorem: -V/T = 2.008822
@ MULPOP C 0.40; O -0.40;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.533361146 3.39D-03 -2.89D-04 5 1 1 0
Virial theorem: -V/T = 2.008713
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 8 -112.533364511 7.41D-04 -3.36D-06 5 1 1 0
Virial theorem: -V/T = 2.008699
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 9 -112.533364600 1.70D-04 -8.87D-08 5 1 1 0
Virial theorem: -V/T = 2.008694
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 10 -112.533364602 1.34D-05 -1.96D-09 5 1 1 0
Virial theorem: -V/T = 2.008693
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 11 -112.533364602 4.57D-06 -1.94D-11 5 1 1 0
Virial theorem: -V/T = 2.008693
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 12 -112.533364602 1.15D-06 -2.44D-12 5 1 1 0
Virial theorem: -V/T = 2.008693
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 13 -112.533364602 3.13D-07 4.55D-13 5 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -112.533364601588 3.13D-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 -20.64304970 -11.51596304 -1.27856831 -0.80120178 -0.52950446
0.20841123 0.27135627 0.42457600 0.68218102 0.79770225
0.98684420 1.15131608 1.27448346 1.76089837 2.02647845
2.53204682 2.69327506 2.91234057 3.15386149 3.16434018
3.47558304 4.08454937 5.07557690 5.60251746 5.61257737
2 B1 -0.49636807 0.00468918 0.40741791 0.79450370 0.92140991
1.75575342 2.03598600 2.85699021 3.03029810 3.34007577
3.57655287 3.80869362 5.57506980 5.85013204 7.00416084
7.23818200
3 B2 -0.49636807 0.00468918 0.40741791 0.79450370 0.92140991
1.75575342 2.03598600 2.85699021 3.03029810 3.34007577
3.57655287 3.80869362 5.57506980 5.85013204 7.00416084
7.23818200
4 A2 0.79770225 1.76089837 2.91234057 3.16434018 5.61257737
6.72753491
E(LUMO) : 0.00468918 au (symmetry 3)
- E(HOMO) : -0.49636807 au (symmetry 2)
------------------------------------------
gap : 0.50105724 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.416 0.094
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.533364601588
@ Nuclear repulsion: 16.000000000000
@ Electronic energy: -128.533364601588
@ Final gradient norm: 0.000000313267
Date and time (Linux) : Wed Oct 9 15:26:16 2019
Host name : nazare087.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 0.0004 0.9971 -0.0056 0.0001 0.0036 -0.0014 -0.0061
2 C :s 0.0016 -0.0133 0.2655 0.9227 0.2912 0.3384 -0.3874
3 C :s -0.0006 0.0035 -0.0016 0.0275 -0.0017 0.0793 -0.9056
4 C :s 0.0007 -0.0006 -0.0472 -0.1306 0.1300 0.4152 4.3387
5 C :pz -0.0006 0.0065 0.1563 -0.0523 -0.7041 0.5527 0.1501
6 C :pz 0.0014 -0.0065 -0.0172 0.0100 0.0155 -0.1940 0.2245
7 C :pz 0.0010 -0.0023 -0.0360 -0.0146 0.0998 1.1282 0.0953
8 C :dxx -0.0001 0.0010 -0.0027 0.0021 0.0035 0.0188 -0.1074
9 C :dyy -0.0001 0.0010 -0.0027 0.0021 0.0035 0.0188 -0.1074
10 C :dzz -0.0001 0.0012 0.0071 0.0052 -0.0115 -0.0118 -0.1108
11 C :dxx -0.0003 0.0020 -0.0057 0.0089 -0.0017 0.0476 -0.6821
12 C :dyy -0.0003 0.0020 -0.0057 0.0089 -0.0017 0.0476 -0.6821
13 C :dzz 0.0004 0.0013 0.0095 0.0154 -0.0221 0.0973 -0.6841
14 C :fxxz -0.0001 0.0003 -0.0001 -0.0010 -0.0006 0.0181 -0.0121
15 C :fyyz -0.0001 0.0003 -0.0001 -0.0010 -0.0006 0.0181 -0.0121
16 C :fzzz 0.0001 0.0001 0.0028 0.0008 -0.0013 0.0185 -0.0145
17 O :s 0.9958 -0.0000 -0.0073 -0.0011 0.0024 0.0252 0.0180
18 O :s -0.0155 0.0002 0.8838 -0.3525 0.1408 -0.2089 -0.0607
19 O :s 0.0052 -0.0002 0.0029 -0.0023 -0.0037 0.0783 0.0371
20 O :s -0.0014 0.0021 -0.0219 -0.0671 0.0935 -1.3193 -0.6630
21 O :pz -0.0037 0.0004 -0.0602 -0.3202 0.6141 0.5444 0.0309
22 O :pz 0.0032 -0.0023 -0.0139 0.0077 -0.0148 -0.1104 -0.1226
23 O :pz 0.0019 -0.0010 0.0100 0.0210 0.0174 0.6191 0.1850
27 O :dxx 0.0025 -0.0002 -0.0002 -0.0013 -0.0011 0.0776 0.0406
28 O :dyy 0.0025 -0.0002 -0.0002 -0.0013 -0.0011 0.0776 0.0406
29 O :dzz 0.0021 0.0004 0.0070 0.0091 -0.0193 0.0517 0.0221
32 O :fzzz -0.0000 0.0001 -0.0002 -0.0014 0.0031 0.0095 0.0103
Orbital 8 9 10 11 12 13 14
1 C :s -0.0522 0.0758 0.0000 0.0759 0.3887 0.4768 -0.0000
2 C :s -0.3986 0.2828 0.0000 0.4322 2.1264 2.4153 -0.0000
3 C :s -0.1403 0.1355 -0.0000 -0.1804 -1.0547 -0.8711 0.0000
4 C :s 1.3796 -0.5563 0.0000 -1.9768 3.4431 0.3068 -0.0000
5 C :pz -0.6004 -0.1824 0.0000 0.2668 0.3321 -1.0536 -0.0000
6 C :pz -0.9412 0.6874 -0.0000 -1.1147 -0.2722 1.0327 -0.0000
7 C :pz 1.8980 -0.0686 0.0000 -1.4036 1.1618 -0.8112 -0.0000
8 C :dxx -0.0097 0.0097 0.0135 -0.0223 -0.1380 -0.1257 0.0097
9 C :dyy -0.0097 0.0097 -0.0135 -0.0223 -0.1380 -0.1257 -0.0097
10 C :dzz -0.0273 0.0066 -0.0000 -0.0221 -0.1539 -0.0986 0.0000
11 C :dxx -0.1640 0.0180 -0.5019 -0.1189 -1.2160 -0.5302 0.0879
12 C :dyy -0.1640 0.0180 0.5019 -0.1189 -1.2160 -0.5302 -0.0879
13 C :dzz 0.0792 0.4524 -0.0000 -0.2872 -0.2757 -1.5387 -0.0000
14 C :fxxz 0.0552 -0.0455 -0.0029 0.0555 0.0256 -0.0822 -0.0586
15 C :fyyz 0.0552 -0.0455 0.0029 0.0555 0.0256 -0.0822 0.0586
16 C :fzzz 0.0765 -0.0155 0.0000 0.0474 0.0297 -0.1007 0.0000
17 O :s 0.0432 0.0595 0.0000 -0.1566 0.0915 -0.0554 0.0000
18 O :s 0.2042 -0.0856 0.0000 -0.8455 0.3863 -0.1376 0.0000
19 O :s 0.1249 -0.5031 0.0000 -0.9133 0.4016 -0.1394 -0.0000
20 O :s -1.6787 1.6325 -0.0000 6.4773 -3.6534 2.3788 0.0000
21 O :pz -0.4527 -0.2543 -0.0000 0.0592 0.1463 -0.0810 -0.0000
22 O :pz 0.0086 -0.6516 0.0000 1.0010 0.2517 -0.8154 0.0000
23 O :pz 0.4075 1.3440 -0.0000 -2.3776 0.5428 -0.5648 -0.0000
24 O :dxx 0.0094 -0.0619 -0.0002 -0.0702 0.0284 -0.0038 0.0078
25 O :dyy 0.0094 -0.0619 0.0002 -0.0702 0.0284 -0.0038 -0.0078
26 O :dzz 0.0110 -0.0439 0.0000 -0.0887 0.0410 -0.0245 -0.0000
27 O :dxx 0.1298 -0.3420 -0.0331 -0.7270 0.3151 -0.1464 -0.4963
28 O :dyy 0.1298 -0.3420 0.0331 -0.7270 0.3151 -0.1464 0.4963
29 O :dzz 0.0415 -0.4308 0.0000 -0.7343 0.3182 -0.0171 -0.0000
30 O :fxxz -0.0064 0.0440 0.0014 -0.0622 -0.0201 0.0566 0.0040
31 O :fyyz -0.0064 0.0440 -0.0014 -0.0622 -0.0201 0.0566 -0.0040
32 O :fzzz 0.0020 0.0488 -0.0000 -0.0630 -0.0137 0.0457 -0.0000
Orbital 15
1 C :s -0.1131
2 C :s -0.6785
3 C :s 0.0985
4 C :s -0.0656
5 C :pz -3.4675
6 C :pz 4.8468
7 C :pz 0.5505
8 C :dxx -0.0160
9 C :dyy -0.0160
10 C :dzz 0.0811
11 C :dxx 0.1097
12 C :dyy 0.1097
13 C :dzz 0.1594
14 C :fxxz -0.2579
15 C :fyyz -0.2579
16 C :fzzz -0.3836
17 O :s -0.1091
18 O :s -0.5529
19 O :s -0.0251
20 O :s 0.5976
21 O :pz 0.1277
22 O :pz 0.2304
23 O :pz -0.1904
27 O :dxx -0.1986
28 O :dyy -0.1986
29 O :dzz 0.3756
30 O :fxxz -0.0120
31 O :fyyz -0.0120
32 O :fzzz -0.0124
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3209 -0.8316 0.2420 -0.1314 0.0951 -4.0560 2.1745
2 C :px 0.0125 0.1181 1.6282 0.1867 0.0488 6.0634 -3.5405
3 C :px -0.0131 -0.2734 -1.4891 0.3505 -0.4651 0.3652 -0.4011
4 C :dxz -0.0111 0.0030 0.0059 -0.0006 0.0157 0.0176 0.0629
5 C :dxz -0.0393 0.0176 0.0317 -0.2567 -1.0659 -0.2639 -0.5190
6 C :fxxx -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026
7 C :fxyy -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026
8 C :fxzz -0.0068 -0.0057 -0.1109 -0.0005 -0.0098 -0.3887 0.3890
9 O :px -0.8401 0.4516 0.0340 0.2893 0.0815 -0.1900 -0.0596
10 O :px 0.0185 -0.0731 0.0037 1.3793 -0.5599 0.0596 -0.0421
11 O :px -0.0529 0.1456 0.1149 -1.3901 0.9480 0.3295 0.3571
12 O :dxz 0.0039 0.0027 0.0007 -0.0011 0.0174 0.0029 0.0018
13 O :dxz 0.0216 0.0083 -0.0233 -0.0040 0.0750 -0.4002 -0.9314
14 O :fxxx -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027
15 O :fxyy -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027
16 O :fxzz -0.0041 0.0049 -0.0001 -0.0954 0.0421 -0.0083 0.0071
Orbital 8 9 10 11
1 C :px -0.0000 0.1736 -0.0626 0.0995
2 C :px 0.0000 -0.2285 0.1065 1.6442
3 C :px -0.0000 -0.1704 0.2617 -0.1922
4 C :dxz -0.0000 -0.6532 -1.0071 0.1078
5 C :dxz 0.0000 0.1671 0.7914 -0.2686
6 C :fxxx -0.2041 0.1041 -0.0756 -0.2018
7 C :fxyy 0.6123 0.1041 -0.0756 -0.2018
8 C :fxzz -0.0000 -0.3805 0.2746 -0.6968
9 O :px 0.0000 1.8521 -1.6030 -3.0138
10 O :px -0.0000 -2.9278 2.4725 4.9005
11 O :px 0.0000 -0.0692 -0.2124 0.4072
12 O :dxz 0.0000 -0.0119 -0.0016 -0.0001
13 O :dxz 0.0000 -0.4037 0.3432 -0.3238
14 O :fxxx -0.0023 0.2260 -0.1683 -0.3269
15 O :fxyy 0.0070 0.2260 -0.1683 -0.3269
16 O :fxzz -0.0000 0.1507 -0.1763 -0.4154
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3209 -0.8316 0.2420 -0.1314 0.0951 -4.0560 2.1745
2 C :py 0.0125 0.1181 1.6282 0.1867 0.0488 6.0634 -3.5405
3 C :py -0.0131 -0.2734 -1.4891 0.3505 -0.4651 0.3652 -0.4011
4 C :dyz -0.0111 0.0030 0.0059 -0.0006 0.0157 0.0176 0.0629
5 C :dyz -0.0393 0.0176 0.0317 -0.2567 -1.0659 -0.2639 -0.5190
6 C :fxxy -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026
7 C :fyyy -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026
8 C :fyzz -0.0068 -0.0057 -0.1109 -0.0005 -0.0098 -0.3887 0.3890
9 O :py -0.8401 0.4516 0.0340 0.2893 0.0815 -0.1900 -0.0596
10 O :py 0.0185 -0.0731 0.0037 1.3793 -0.5599 0.0596 -0.0421
11 O :py -0.0529 0.1456 0.1149 -1.3901 0.9480 0.3295 0.3571
12 O :dyz 0.0039 0.0027 0.0007 -0.0011 0.0174 0.0029 0.0018
13 O :dyz 0.0216 0.0083 -0.0233 -0.0040 0.0750 -0.4002 -0.9314
14 O :fxxy -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027
15 O :fyyy -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027
16 O :fyzz -0.0041 0.0049 -0.0001 -0.0954 0.0421 -0.0083 0.0071
Orbital 8 9 10 11
1 C :py 0.0000 0.1736 -0.0626 0.0995
2 C :py -0.0000 -0.2285 0.1065 1.6442
3 C :py -0.0000 -0.1704 0.2617 -0.1922
4 C :dyz -0.0000 -0.6532 -1.0071 0.1078
5 C :dyz 0.0000 0.1671 0.7914 -0.2686
6 C :fxxy 0.6123 0.1041 -0.0756 -0.2018
7 C :fyyy -0.2041 0.1041 -0.0756 -0.2018
8 C :fyzz 0.0000 -0.3805 0.2746 -0.6968
9 O :py 0.0000 1.8521 -1.6030 -3.0138
10 O :py 0.0000 -2.9278 2.4725 4.9005
11 O :py -0.0000 -0.0692 -0.2124 0.4072
12 O :dyz 0.0000 -0.0119 -0.0016 -0.0001
13 O :dyz -0.0000 -0.4037 0.3432 -0.3238
14 O :fxxy 0.0070 0.2260 -0.1683 -0.3269
15 O :fyyy -0.0023 0.2260 -0.1683 -0.3269
16 O :fyzz 0.0000 0.1507 -0.1763 -0.4154
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0270 -0.0194 0.1273 1.1744 -0.0268 0.0266
2 C :dxy -1.0038 -0.1758 -0.0417 -0.6128 0.0677 -0.0656
3 C :fxyz -0.0057 0.1172 0.9851 -0.1074 0.1351 -0.0676
4 O :dxy -0.0003 -0.0157 -0.0145 0.0064 -0.0526 -1.1654
5 O :dxy -0.0662 0.9927 -0.2058 0.0866 0.0061 0.5989
6 O :fxyz 0.0028 -0.0081 -0.0619 0.0110 1.0010 -0.0506
Total CPU time used in SIRIUS : 0.47 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 15:26:16 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6430
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5160
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -112.9658641477728764
Iter. 1: Coupled cluster CC2 energy : -112.9579693182244426
Iter. 2: Coupled cluster CC2 energy : -112.9951565640137829
Iter. 3: Coupled cluster CC2 energy : -113.0438962571653008
Iter. 4: Coupled cluster CC2 energy : -113.0430112254642694
Iter. 5: Coupled cluster CC2 energy : -113.0402929744068814
Iter. 6: Coupled cluster CC2 energy : -113.0419472568538168
Iter. 7: Coupled cluster CC2 energy : -113.0417471596880574
Iter. 8: Coupled cluster CC2 energy : -113.0416994422149060
Iter. 9: Coupled cluster CC2 energy : -113.0417105895430723
Iter. 10: Coupled cluster CC2 energy : -113.0416990156699057
Iter. 11: Coupled cluster CC2 energy : -113.0417016472880363
Iter. 12: Coupled cluster CC2 energy : -113.0417005157259212
Iter. 13: Coupled cluster CC2 energy : -113.0416996594537267
Iter. 14: Coupled cluster CC2 energy : -113.0416993235895546
Iter. 15: Coupled cluster CC2 energy : -113.0416990770271042
Iter. 16: Coupled cluster CC2 energy : -113.0416990395401768
Iter. 17: Coupled cluster CC2 energy : -113.0416990426360542
CC2 energy converged to within 0.10D-07 is -113.041699042636
Final 2-norm of the CC vector function: 6.95076086D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5333646016
Total MP2 energy: -112.9658641478
Total CC2 energy: -113.0416990426
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2028285203 5.5192447951
2 0.2256127929 6.1392363903
3 0.4564026738 12.4193485123
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.838870522316981
@@ 1 2 -112.816086249733914
@@ 1 3 -112.585296368795440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0425 %
Double Excitation Contribution : 8.9575 %
||T1||/||T2|| : 3.1881
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 | 82 | | 0.664068 |
| 3 3 | 1 1 | 97 | | -0.664068 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.145956 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.069019 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.145956 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.069019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6714 %
Double Excitation Contribution : 15.3286 %
||T1||/||T2|| : 2.3503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.223245 |
| 2 2 | 1 1 | 82 | | 0.608668 |
| 3 3 | 1 1 | 97 | | 0.608668 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.145593 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.243593 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.145593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.184034
Printed all double excitations greater than 0.078304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6982 %
Double Excitation Contribution : 9.3018 %
||T1||/||T2|| : 3.1226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.203994 |
| 1 1 | 1 3 | 55 | | 0.881011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.078121 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.069004 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.125466 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.125466 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.093157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.190471
Printed all double excitations greater than 0.060998
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1430933094 3.8937670186
2 0.1695502722 4.6136975991
3 0.3458729812 9.4116825786
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.898605733285919
@@ 1 2 -112.872148770459376
@@ 1 3 -112.695826061460750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6155 %
Double Excitation Contribution (+/-): 1.6343 % / 0.7502 %
||T1||/||T2|| : 6.3983
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 | 82 | | 0.684736 |
| 3 3 | 1 1 | 97 | | 0.684736 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.101665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1316 %
Double Excitation Contribution (+/-): 0.4710 % / 2.3974 %
||T1||/||T2|| : 5.8192
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 | 82 | | -0.685429 |
| 3 3 | 1 1 | 97 | | 0.685429 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.118202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197111
Printed all double excitations greater than 0.033873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1118 %
Double Excitation Contribution (+/-): 0.6288 % / 1.2594 %
||T1||/||T2|| : 7.2083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.904211 |
| 1 1 | 3 3 | 57 | | -0.343146 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.041200 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.051799 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.041200 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.051799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027483
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2130874517 5.7984045180
2 0.3968706205 10.7993989372
3 0.4362947606 11.8721843601
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.828611590956456
@@ 2 2 -112.644828422094974
@@ 2 3 -112.605404282014376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7560 %
Double Excitation Contribution : 8.2440 %
||T1||/||T2|| : 3.3362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.941950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.077124 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.133423 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.112667 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.076712 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.068093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191579
Printed all double excitations greater than 0.057425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0587 %
Double Excitation Contribution : 7.9413 %
||T1||/||T2|| : 3.4048
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 | 46 | | 0.901832 |
| 1 2 | 3 1 | 48 | | -0.258964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.152886 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.122927 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.063089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191894
Printed all double excitations greater than 0.056360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2511 %
Double Excitation Contribution : 15.7489 %
||T1||/||T2|| : 2.3129
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 | 46 | | 0.387591 |
| 2 1 | 1 2 | 16 | | 0.790317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 1 | 4 2 | 82 | 0.088096 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094068 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.219802 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.184515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.183577
Printed all double excitations greater than 0.079370
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
3 4.91417122D-01 5.98805526D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16963978
2 0.36378693
3 0.49141712
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00598806
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1699850538 4.6255286088
2 0.3365898610 9.1590760277
3 0.3698321863 10.0636457155
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.871713988839900
@@ 2 2 -112.705109181679077
@@ 2 3 -112.671866856303240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0478 %
Double Excitation Contribution (+/-): 0.5661 % / 1.3860 %
||T1||/||T2|| : 7.0870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.199766 |
| 2 1 | 1 3 | 31 | | 0.950914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.041699 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.042473 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.055263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6057 %
Double Excitation Contribution (+/-): 0.8458 % / 2.5485 %
||T1||/||T2|| : 5.3349
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 | 46 | | 0.463620 |
| 2 1 | 1 2 | 16 | | 0.821308 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.039180 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.041336 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.067639 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.063590 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.081379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.036847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6867 %
Double Excitation Contribution (+/-): 0.5729 % / 1.7404 %
||T1||/||T2|| : 6.4983
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 | 46 | | 0.896796 |
| 1 2 | 3 1 | 48 | | -0.298347 |
| 2 1 | 1 2 | 16 | | -0.241601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.063896 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.049812 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.056897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030419
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2130874517 5.7984045180
2 0.3968706205 10.7993989372
3 0.4362947606 11.8721843601
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.828611590956456
@@ 3 2 -112.644828422094974
@@ 3 3 -112.605404282014376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7560 %
Double Excitation Contribution : 8.2440 %
||T1||/||T2|| : 3.3362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.941950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.077124 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.112667 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.133423 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.068093 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.076712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191579
Printed all double excitations greater than 0.057425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0587 %
Double Excitation Contribution : 7.9413 %
||T1||/||T2|| : 3.4048
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 | 52 | | 0.901832 |
| 1 3 | 3 1 | 54 | | -0.258964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.063089 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.122927 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.152886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.191894
Printed all double excitations greater than 0.056360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2511 %
Double Excitation Contribution : 15.7489 %
||T1||/||T2|| : 2.3129
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 | 52 | | 0.387591 |
| 3 1 | 1 2 | 16 | | 0.790317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 2 2 1 | 19 2 | 97 | 0.088096 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094068 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.184515 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.219802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.183577
Printed all double excitations greater than 0.079370
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
3 4.91417122D-01 5.98805526D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16963978
2 0.36378693
3 0.49141712
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00598806
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1699850538 4.6255286079
2 0.3365899356 9.1590780575
3 0.3698322609 10.0636477447
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.871713988872955
@@ 3 2 -112.705109107083430
@@ 3 3 -112.671866781733087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0478 %
Double Excitation Contribution (+/-): 0.5661 % / 1.3860 %
||T1||/||T2|| : 7.0870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.199766 |
| 3 1 | 1 3 | 31 | | 0.950914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.055263 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.041699 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.042473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6057 %
Double Excitation Contribution (+/-): 0.8458 % / 2.5485 %
||T1||/||T2|| : 5.3349
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 | 52 | | 0.463623 |
| 3 1 | 1 2 | 16 | | 0.821307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.039180 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.081379 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.067639 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.041336 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.063590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.036847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6867 %
Double Excitation Contribution (+/-): 0.5729 % / 1.7404 %
||T1||/||T2|| : 6.4983
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 | 52 | | 0.896795 |
| 1 3 | 3 1 | 54 | | -0.298347 |
| 3 1 | 1 2 | 16 | | -0.241603 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.056897 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.063896 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.049812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030419
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1913086882 5.2057742185
2 0.2028320704 5.5193413978
3 0.5890423181 16.0286568351
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.850390354391024
@@ 4 2 -112.838866972234413
@@ 4 3 -112.452656724487156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1073 %
Double Excitation Contribution : 10.8927 %
||T1||/||T2|| : 2.8601
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 | 34 | | -0.656971 |
| 3 2 | 1 1 | 19 | | 0.657022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.129447 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.129437 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.129443 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.129453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.188793
Printed all double excitations greater than 0.066008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0572 %
Double Excitation Contribution : 12.9428 %
||T1||/||T2|| : 2.5935
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 | 34 | | 0.649370 |
| 3 2 | 1 1 | 19 | | 0.649372 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.147523 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.137904 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.147524 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.137902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.186609
Printed all double excitations greater than 0.071952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7589 %
Double Excitation Contribution : 15.2411 %
||T1||/||T2|| : 2.3582
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 | 35 | | 0.632022 |
| 3 2 | 2 1 | 20 | | 0.631944 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.158893 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.164157 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.164175 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.158876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.184129
Printed all double excitations greater than 0.078080
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1695499945 4.6136900420
2 0.1892553016 5.1498987268
3 0.5909674354 16.0810419405
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.872149048177434
@@ 4 2 -112.852443740992101
@@ 4 3 -112.450731607227127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1318 %
Double Excitation Contribution (+/-): 0.4710 % / 2.3972 %
||T1||/||T2|| : 5.8193
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 | 34 | | 0.685447 |
| 3 2 | 1 1 | 19 | | 0.685412 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.061615 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.056578 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061619 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.056575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197111
Printed all double excitations greater than 0.033872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4461 %
Double Excitation Contribution (+/-): 0.5135 % / 3.0404 %
||T1||/||T2|| : 5.2094
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 | 34 | | -0.683597 |
| 3 2 | 1 1 | 19 | | 0.683602 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.072139 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.062040 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.072140 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.062042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196414
Printed all double excitations greater than 0.037703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7505 %
Double Excitation Contribution (+/-): 1.3610 % / 3.8885 %
||T1||/||T2|| : 4.2485
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 | 35 | | 0.670931 |
| 3 2 | 2 1 | 20 | | 0.670714 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.061296 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.081145 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.061279 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.083885 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.083906 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.081123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.194680
Printed all double excitations greater than 0.045823
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -113.0416990426360542
Iter. 1: Coupled cluster CCSD energy : -112.8676569751811485
Iter. 2: Coupled cluster CCSD energy : -112.9335035657697688
Iter. 3: Coupled cluster CCSD energy : -112.9525256969909179
Iter. 4: Coupled cluster CCSD energy : -112.9509217065271969
Iter. 5: Coupled cluster CCSD energy : -112.9490759869786274
Iter. 6: Coupled cluster CCSD energy : -112.9483080498677481
Iter. 7: Coupled cluster CCSD energy : -112.9478789282338766
Iter. 8: Coupled cluster CCSD energy : -112.9478325906519700
Iter. 9: Coupled cluster CCSD energy : -112.9478189432918072
Iter. 10: Coupled cluster CCSD energy : -112.9478240757809289
Iter. 11: Coupled cluster CCSD energy : -112.9478157741155684
Iter. 12: Coupled cluster CCSD energy : -112.9478163390143237
Iter. 13: Coupled cluster CCSD energy : -112.9478154158233849
Iter. 14: Coupled cluster CCSD energy : -112.9478152484623763
Iter. 15: Coupled cluster CCSD energy : -112.9478151339944674
Iter. 16: Coupled cluster CCSD energy : -112.9478152059296292
Iter. 17: Coupled cluster CCSD energy : -112.9478151857145320
Iter. 18: Coupled cluster CCSD energy : -112.9478151923778881
CCSD energy converged to within 0.10D-07 is -112.947815192378
Final 2-norm of the CC vector function: 6.57476707D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5333646016
Total RSTAR energy: -113.0416990426
Total CCSD energy: -112.9478151924
+--------------------------------------------+
! 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: 13665
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 0.1370665606 3.7297708422
2 0.2446108781 6.6562005857
3 0.4882362934 13.2855853661
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.810748631801616
@@ 1 2 -112.703204314285188
@@ 1 3 -112.459578898935959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2511 %
Double Excitation Contribution : 8.7489 %
||T1||/||T2|| : 3.2296
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 | 82 | | 0.666032 |
| 3 3 | 1 1 | 97 | | -0.666032 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.147796 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.147796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9278 %
Double Excitation Contribution : 9.0722 %
||T1||/||T2|| : 3.1659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.391164 |
| 1 1 | 3 3 | 57 | | -0.218177 |
| 2 2 | 1 1 | 82 | | 0.583440 |
| 3 3 | 1 1 | 97 | | 0.583440 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.125796 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.129680 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.125796 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.078136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190712
Printed all double excitations greater than 0.060240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2646 %
Double Excitation Contribution : 14.7354 %
||T1||/||T2|| : 2.4055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.288570 |
| 1 1 | 1 3 | 55 | | 0.744109 |
| 1 1 | 2 3 | 56 | | -0.208520 |
| 2 2 | 1 1 | 82 | | -0.242976 |
| 3 3 | 1 1 | 97 | | -0.242976 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.103304 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.103304 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.084321 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.084321 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | 6697 | -0.084937 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.088207 |
| 1 2 2 1 | 1 1 1 2 | 46 16 | 7267 | 0.080206 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | 9778 | -0.084937 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.088207 |
| 1 3 3 1 | 1 1 1 2 | 52 16 | 10639 | 0.080206 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.086479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.184678
Printed all double excitations greater than 0.076773
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.0877817535 2.3886630225
2 0.1139848314 3.1016850424
3 0.3128165730 8.5121719555
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.860033438827955
@@ 1 2 -112.833830360938876
@@ 1 3 -112.634998619365263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2492 %
Double Excitation Contribution (+/-): 0.9055 % / 0.8453 %
||T1||/||T2|| : 7.4911
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 | 82 | | 0.687114 |
| 3 3 | 1 1 | 97 | | 0.687114 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.027570 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.028471 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.027570 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.028471 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.068577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198241
Printed all double excitations greater than 0.026464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7585 %
Double Excitation Contribution (+/-): 0.2787 % / 1.9628 %
||T1||/||T2|| : 6.6039
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 | 82 | | -0.688695 |
| 3 3 | 1 1 | 97 | | 0.688695 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.029948 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.029948 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.098417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5245 %
Double Excitation Contribution (+/-): 0.2819 % / 1.1937 %
||T1||/||T2|| : 8.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.895627 |
| 1 1 | 3 3 | 57 | | -0.394882 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.038049 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.038049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024294
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.1757182260 4.7815361615
2 0.3347924398 9.1101657111
3 0.4002244254 10.8906606110
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.772096966337315
@@ 2 2 -112.613022752536452
@@ 2 3 -112.547590766932842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9362 %
Double Excitation Contribution : 7.0638 %
||T1||/||T2|| : 3.6272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.946384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.078244 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.079302 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.059112 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.117124 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.067433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192807
Printed all double excitations greater than 0.053156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4351 %
Double Excitation Contribution : 9.5649 %
||T1||/||T2|| : 3.0749
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 | 46 | | 0.877356 |
| 1 2 | 3 1 | 48 | | -0.324160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.074658 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.164486 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.092927 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.068691 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.069037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.190195
Printed all double excitations greater than 0.061854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.9411 %
Double Excitation Contribution : 44.0589 %
||T1||/||T2|| : 1.1268
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 | 46 | | 0.191137 |
| 2 1 | 1 2 | 16 | | 0.695894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.237061 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.403173 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.175262 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.277472 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | 11248 | 0.186668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.149588
Printed all double excitations greater than 0.132754
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1303372844 3.5466579220
2 0.2928110408 7.9677937324
3 0.3203994065 8.7185113504
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.817477908002928
@@ 2 2 -112.655004151567582
@@ 2 3 -112.627415785896090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4429 %
Double Excitation Contribution (+/-): 0.2512 % / 1.3059 %
||T1||/||T2|| : 7.9512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.959210 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.037841 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.048659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6301 %
Double Excitation Contribution (+/-): 0.2437 % / 2.1261 %
||T1||/||T2|| : 6.4184
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 | 46 | | 0.839566 |
| 1 2 | 3 1 | 48 | | -0.337100 |
| 2 1 | 1 2 | 16 | | 0.362224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.074499 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.047819 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.037230 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.032237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3442 %
Double Excitation Contribution (+/-): 0.4494 % / 5.2064 %
||T1||/||T2|| : 4.0842
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 | 46 | | 0.438489 |
| 2 1 | 1 2 | 16 | | -0.814455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.065460 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.060324 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.048732 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.095178 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.105034 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.089813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.194262
Printed all double excitations greater than 0.047564
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.1757182260 4.7815361615
2 0.3347924398 9.1101657111
3 0.4002244254 10.8906606110
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.772096966337315
@@ 3 2 -112.613022752536466
@@ 3 3 -112.547590766932828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9362 %
Double Excitation Contribution : 7.0638 %
||T1||/||T2|| : 3.6272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.946384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.078244 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.059112 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.079302 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.067433 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.117124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192807
Printed all double excitations greater than 0.053156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4351 %
Double Excitation Contribution : 9.5649 %
||T1||/||T2|| : 3.0749
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 | 52 | | 0.877356 |
| 1 3 | 3 1 | 54 | | -0.324160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.069037 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.074658 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.092927 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.068691 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.164486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.190195
Printed all double excitations greater than 0.061854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.9411 %
Double Excitation Contribution : 44.0589 %
||T1||/||T2|| : 1.1268
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 | 52 | | 0.191137 |
| 3 1 | 1 2 | 16 | | 0.695894 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.237061 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.175262 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.403173 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | 10078 | 0.186668 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.277472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.149588
Printed all double excitations greater than 0.132754
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1303372844 3.5466579226
2 0.2928110408 7.9677937319
3 0.3203994065 8.7185113505
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.817477907981925
@@ 3 2 -112.655004151587605
@@ 3 3 -112.627415785893689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4429 %
Double Excitation Contribution (+/-): 0.2512 % / 1.3059 %
||T1||/||T2|| : 7.9512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.959210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.037841 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.048659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6301 %
Double Excitation Contribution (+/-): 0.2437 % / 2.1261 %
||T1||/||T2|| : 6.4184
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 | 52 | | 0.839566 |
| 1 3 | 3 1 | 54 | | -0.337100 |
| 3 1 | 1 2 | 16 | | 0.362224 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.047819 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.037230 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.074499 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.032237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3442 %
Double Excitation Contribution (+/-): 0.4494 % / 5.2064 %
||T1||/||T2|| : 4.0842
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 | 52 | | 0.438489 |
| 3 1 | 1 2 | 16 | | -0.814455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.060324 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.065460 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.095178 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.089813 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.048732 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.105034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.194262
Printed all double excitations greater than 0.047564
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.1342399397 3.6528545763
2 0.1370670786 3.7297849397
3 0.5019631404 13.6591118724
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.813575252649287
@@ 4 2 -112.810748113728792
@@ 4 3 -112.445852051988808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3108 %
Double Excitation Contribution : 9.6892 %
||T1||/||T2|| : 3.0530
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 | 34 | | -0.662603 |
| 3 2 | 1 1 | 19 | | 0.662603 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.121994 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.121994 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.121994 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.121994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190064
Printed all double excitations greater than 0.062255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2465 %
Double Excitation Contribution : 12.7535 %
||T1||/||T2|| : 2.6155
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 | 34 | | 0.651253 |
| 3 2 | 1 1 | 19 | | 0.651253 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.151277 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.137748 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.151277 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.137748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.186812
Printed all double excitations greater than 0.071424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1948 %
Double Excitation Contribution : 98.8052 %
||T1||/||T2|| : 0.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | -0.104511 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.212745 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.212745 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.894351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.021861
Printed all double excitations greater than 0.198802
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.1139858841 3.1017136878
2 0.1282271929 3.4892394126
3 0.4572624889 12.4427452692
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.833829308238350
@@ 4 2 -112.819587999461817
@@ 4 3 -112.490552703516713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7585 %
Double Excitation Contribution (+/-): 0.2787 % / 1.9628 %
||T1||/||T2|| : 6.6040
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 | 34 | | 0.688703 |
| 3 2 | 1 1 | 19 | | 0.688683 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.055143 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.043270 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.055144 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043275 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.029949 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.029949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9765 %
Double Excitation Contribution (+/-): 0.2577 % / 2.7658 %
||T1||/||T2|| : 5.6634
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 | 34 | | -0.686756 |
| 3 2 | 1 1 | 19 | | 0.686704 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.070941 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.051650 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.070944 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.051650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1771 %
Double Excitation Contribution (+/-): 7.2661 % / 92.5567 %
||T1||/||T2|| : 0.0421
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 | 34 | | 0.029051 |
| 3 2 | 1 1 | 19 | | -0.029050 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.220886 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.249250 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.220942 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.853220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.008417
Printed all double excitations greater than 0.199823
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -112.9478151923778881
Iter. 1: Coupled cluster CC3 energy : -113.0129194960923940
Iter. 2: Coupled cluster CC3 energy : -113.0039129212429287
Iter. 3: Coupled cluster CC3 energy : -113.0104165507531633
Iter. 4: Coupled cluster CC3 energy : -113.0137569015359844
Iter. 5: Coupled cluster CC3 energy : -113.0135410518395247
Iter. 6: Coupled cluster CC3 energy : -113.0137215619903515
Iter. 7: Coupled cluster CC3 energy : -113.0137603914271551
Iter. 8: Coupled cluster CC3 energy : -113.0137715218396011
Iter. 9: Coupled cluster CC3 energy : -113.0137700518173887
Iter. 10: Coupled cluster CC3 energy : -113.0137705361603793
Iter. 11: Coupled cluster CC3 energy : -113.0137707085473977
Iter. 12: Coupled cluster CC3 energy : -113.0137716404891535
Iter. 13: Coupled cluster CC3 energy : -113.0137718031690071
Iter. 14: Coupled cluster CC3 energy : -113.0137719664901965
Iter. 15: Coupled cluster CC3 energy : -113.0137719751185443
CC3 energy converged to within 0.10D-07 is -113.013771975119
Final 2-norm of the CC vector function: 1.46560197D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5333646016
Total RSTAR energy: -112.9478151924
Total CC3 energy: -113.0137719751
+--------------------------------------------+
! 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: 13665
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
3 4.54185025D-01 8.30475806D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15845022
2 0.25278151
3 0.45418503
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00830476
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.85271447D-01 2.41689613D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.85271447D-01-2.41689613D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15799654
2 0.28527145
3 0.28527145
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02416896
3 -0.02416896
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82120151D-01 2.81901498D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82120151D-01-2.81901498D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801675
2 0.28212015
3 0.28212015
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02819015
3 -0.02819015
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81981986D-01 2.78926235D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81981986D-01-2.78926235D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801839
2 0.28198199
3 0.28198199
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02789262
3 -0.02789262
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82122932D-01 2.75472962D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82122932D-01-2.75472962D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28212293
3 0.28212293
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02754730
3 -0.02754730
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82169343D-01 2.74351258D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82169343D-01-2.74351258D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28216934
3 0.28216934
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02743513
3 -0.02743513
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82212194D-01 2.73568333D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82212194D-01-2.73568333D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28221219
3 0.28221219
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02735683
3 -0.02735683
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82225036D-01 2.73455170D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82225036D-01-2.73455170D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28222504
3 0.28222504
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02734552
3 -0.02734552
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82228688D-01 2.73408736D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82228688D-01-2.73408736D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28222869
3 0.28222869
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02734087
3 -0.02734087
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82225020D-01 2.73403673D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82225020D-01-2.73403673D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28222502
3 0.28222502
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02734037
3 -0.02734037
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82228730D-01 2.73483300D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82228730D-01-2.73483300D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28222873
3 0.28222873
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02734833
3 -0.02734833
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82225967D-01 2.73594100D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82225967D-01-2.73594100D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28222597
3 0.28222597
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02735941
3 -0.02735941
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82220288D-01 2.73578353D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82220288D-01-2.73578353D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28222029
3 0.28222029
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02735784
3 -0.02735784
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82213756D-01 2.73551659D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82213756D-01-2.73551659D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28221376
3 0.28221376
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02735517
3 -0.02735517
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82211908D-01 2.73555172D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82211908D-01-2.73555172D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28221191
3 0.28221191
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02735552
3 -0.02735552
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82213611D-01 2.73454910D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82213611D-01-2.73454910D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28221361
3 0.28221361
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02734549
3 -0.02734549
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82211380D-01 2.73306599D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82211380D-01-2.73306599D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28221138
3 0.28221138
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02733066
3 -0.02733066
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82213292D-01 2.73299212D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82213292D-01-2.73299212D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28221329
3 0.28221329
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02732992
3 -0.02732992
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82213059D-01 2.73301225D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82213059D-01-2.73301225D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28221306
3 0.28221306
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02733012
3 -0.02733012
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82172091D-01 2.73132620D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82172091D-01-2.73132620D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28217209
3 0.28217209
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02731326
3 -0.02731326
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82158034D-01 2.73005356D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82158034D-01-2.73005356D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28215803
3 0.28215803
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02730054
3 -0.02730054
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82154826D-01 2.72965068D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82154826D-01-2.72965068D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28215483
3 0.28215483
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02729651
3 -0.02729651
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82151235D-01 2.73031980D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82151235D-01-2.73031980D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28215123
3 0.28215123
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02730320
3 -0.02730320
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82143574D-01 2.73036137D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82143574D-01-2.73036137D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28214357
3 0.28214357
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02730361
3 -0.02730361
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82142491D-01 2.73026080D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82142491D-01-2.73026080D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28214249
3 0.28214249
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02730261
3 -0.02730261
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82146109D-01 2.73000730D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82146109D-01-2.73000730D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28214611
3 0.28214611
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02730007
3 -0.02730007
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82146873D-01 2.72962372D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82146873D-01-2.72962372D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28214687
3 0.28214687
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02729624
3 -0.02729624
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82148155D-01 2.72971614D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82148155D-01-2.72971614D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28214816
3 0.28214816
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02729716
3 -0.02729716
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82148452D-01 2.72920624D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82148452D-01-2.72920624D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28214845
3 0.28214845
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02729206
3 -0.02729206
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82150324D-01 2.72903202D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82150324D-01-2.72903202D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28215032
3 0.28215032
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02729032
3 -0.02729032
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82149034D-01 2.72887195D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82149034D-01-2.72887195D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28214903
3 0.28214903
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02728872
3 -0.02728872
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82145046D-01 2.72865077D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82145046D-01-2.72865077D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28214505
3 0.28214505
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02728651
3 -0.02728651
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82142964D-01 2.72856439D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82142964D-01-2.72856439D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28214296
3 0.28214296
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02728564
3 -0.02728564
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82140691D-01 2.72826773D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82140691D-01-2.72826773D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28214069
3 0.28214069
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02728268
3 -0.02728268
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82137924D-01 2.72789440D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82137924D-01-2.72789440D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28213792
3 0.28213792
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02727894
3 -0.02727894
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82133183D-01 2.72782738D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82133183D-01-2.72782738D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15801589
2 0.28213318
3 0.28213318
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02727827
3 -0.02727827
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Wed Oct 9 15:31:55 2019
Host name : nazare087.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 56 minutes 0 seconds
Total wall time used in DALTON: 5 minutes 39 seconds
QTRACE dump of internal trace stack
========================
level module
========================
6 CCEQ_SOL
5 CC_EXCI
4 CC_DRV
3 CC
2 DALTON
1 DALTON main
========================
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