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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 15:27:10 2019
Host name : nazare022.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 3.300
*******************************************************************
*********** 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 1.41454261 Isotope 1
6 : 0.00000000 0.00000000 -1.88545739 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 -1.8854573947
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4145426053
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.908081 0.000000 1.000000 0.000000
IC 20.908081 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 24171.47 MHz ( 0.806273 cm-1)
@ Nuclear repulsion energy : 14.545454545455 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 0.00359647 0.00914133 0.03049218
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 0.55 seconds
Total CPU time used in HERMIT: 0.58 seconds
Total wall time used in HERMIT: 0.18 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
-20.681446 -11.339105 -1.351310 -0.799255 -0.539995
-0.293788
Huckel EWMO eigenvalues for symmetry : 2
-0.641560 -0.381540
Huckel EWMO eigenvalues for symmetry : 3
-0.641560 -0.381540
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:27:11 2019
Host name : nazare022.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 0.19 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.132127315 2.32D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.990690
@ MULPOP C 1.13; O -1.13;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.804101752 3.55D+00 3.28D-01 5 1 1 0
Virial theorem: -V/T = 2.026652
@ MULPOP C -0.81; O 0.81;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.405045103 6.63D-01 -6.01D-01 5 1 1 0
Virial theorem: -V/T = 2.013633
@ MULPOP C 0.15; O -0.15;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.434937816 1.06D-01 -2.99D-02 5 1 1 0
Virial theorem: -V/T = 2.008671
@ MULPOP C 0.42; O -0.42;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.438509227 9.76D-02 -3.57D-03 5 1 1 0
Virial theorem: -V/T = 2.008479
@ MULPOP C 0.44; O -0.44;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.444502965 5.19D-02 -5.99D-03 5 1 1 0
Virial theorem: -V/T = 2.008327
@ MULPOP C 0.42; O -0.42;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.446293841 1.60D-02 -1.79D-03 5 1 1 0
Virial theorem: -V/T = 2.007734
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 8 -112.446511175 7.15D-03 -2.17D-04 5 1 1 0
Virial theorem: -V/T = 2.007451
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 9 -112.446513530 4.07D-03 -2.35D-06 5 1 1 0
Virial theorem: -V/T = 2.007457
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 10 -112.446515873 2.15D-04 -2.34D-06 5 1 1 0
Virial theorem: -V/T = 2.007433
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 11 -112.446515874 1.67D-04 -8.58D-10 5 1 1 0
Virial theorem: -V/T = 2.007432
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 12 -112.446515877 4.12D-05 -3.61D-09 5 1 1 0
Virial theorem: -V/T = 2.007433
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 13 -112.446515877 4.12D-06 -2.18D-10 5 1 1 0
Virial theorem: -V/T = 2.007432
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 14 -112.446515877 3.43D-07 -2.64D-12 5 1 1 0
@ *** DIIS converged in 14 iterations !
@ Converged SCF energy, gradient: -112.446515877429 3.43D-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 -20.62179711 -11.53114750 -1.22793314 -0.80986043 -0.49023251
0.15673599 0.26656478 0.39656385 0.69132695 0.79122489
0.98209690 1.14239207 1.25643365 1.77805076 1.88286980
2.49313112 2.67987176 2.88244944 3.04875052 3.14389701
3.45758094 3.96399000 4.80568020 5.48881857 5.60110624
2 B1 -0.47471738 -0.01773019 0.40524021 0.77775085 0.91057692
1.73818591 1.97841227 2.83898317 2.98945922 3.30802613
3.48443232 3.78537802 5.60718000 5.72713268 6.93589877
7.20318707
3 B2 -0.47471738 -0.01773019 0.40524021 0.77775085 0.91057692
1.73818591 1.97841227 2.83898317 2.98945922 3.30802613
3.48443232 3.78537802 5.60718000 5.72713268 6.93589877
7.20318707
4 A2 0.79122489 1.77805076 2.88244944 3.14389701 5.60110624
6.74019774
E(LUMO) : -0.01773019 au (symmetry 3)
- E(HOMO) : -0.47471738 au (symmetry 3)
------------------------------------------
gap : 0.45698719 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.394 0.079
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.446515877429
@ Nuclear repulsion: 14.545454545455
@ Electronic energy: -126.991970422884
@ Final gradient norm: 0.000000342723
Date and time (Linux) : Wed Oct 9 15:27:11 2019
Host name : nazare022.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 0.0003 0.9973 -0.0021 -0.0014 0.0005 0.0029 -0.0118
2 C :s 0.0010 -0.0127 0.2247 -0.9818 0.1609 -0.3403 -0.3957
3 C :s -0.0003 0.0034 -0.0025 -0.0292 -0.0021 -0.0943 -0.8964
4 C :s 0.0007 -0.0006 -0.0318 0.1315 0.0982 -0.0150 4.2392
5 C :pz -0.0003 0.0050 0.1205 0.0736 -0.7547 -0.6420 0.1939
6 C :pz 0.0007 -0.0046 -0.0098 -0.0128 -0.0072 0.1543 0.2193
7 C :pz 0.0007 -0.0016 -0.0225 0.0060 0.0654 -0.6455 -0.0270
8 C :dxx -0.0001 0.0009 -0.0022 -0.0025 0.0027 -0.0182 -0.1063
9 C :dyy -0.0001 0.0009 -0.0022 -0.0025 0.0027 -0.0182 -0.1063
10 C :dzz -0.0001 0.0012 0.0045 -0.0044 -0.0089 0.0035 -0.1065
11 C :dxx -0.0002 0.0020 -0.0051 -0.0093 -0.0026 -0.0667 -0.6709
12 C :dyy -0.0002 0.0020 -0.0051 -0.0093 -0.0026 -0.0667 -0.6709
13 C :dzz 0.0002 0.0017 0.0076 -0.0156 -0.0251 -0.0649 -0.6996
14 C :fxxz -0.0001 0.0002 -0.0002 0.0012 0.0002 -0.0138 -0.0121
15 C :fyyz -0.0001 0.0002 -0.0002 0.0012 0.0002 -0.0138 -0.0121
16 C :fzzz 0.0000 0.0000 0.0022 -0.0006 -0.0001 -0.0101 -0.0168
17 O :s 0.9958 -0.0001 -0.0077 0.0009 0.0040 -0.0163 0.0122
18 O :s -0.0156 -0.0002 0.9059 0.2931 0.1740 0.1784 -0.0798
19 O :s 0.0052 -0.0001 0.0032 0.0013 -0.0093 -0.0360 0.0143
20 O :s -0.0006 0.0013 0.0003 0.0487 0.1245 0.6822 -0.4434
21 O :pz -0.0030 0.0004 -0.0238 0.2060 0.5460 -0.6903 0.1028
22 O :pz 0.0019 -0.0015 -0.0165 0.0005 -0.0048 0.1291 -0.1371
23 O :pz 0.0015 -0.0006 0.0019 -0.0107 0.0224 -0.4580 0.1697
27 O :dxx 0.0025 -0.0002 -0.0003 0.0006 -0.0052 -0.0376 0.0174
28 O :dyy 0.0025 -0.0002 -0.0003 0.0006 -0.0052 -0.0376 0.0174
29 O :dzz 0.0022 0.0003 0.0039 -0.0079 -0.0218 -0.0286 0.0225
32 O :fzzz 0.0000 0.0001 0.0004 0.0008 0.0022 -0.0103 0.0094
Orbital 8 9 10 11 12 13 14
1 C :s 0.0646 0.0447 0.0000 -0.1332 -0.3036 0.5499 -0.0000
2 C :s 0.3608 0.1745 0.0000 -0.6665 -1.7057 2.7989 -0.0000
3 C :s 0.1846 0.1167 -0.0000 0.1876 1.0016 -0.9276 0.0000
4 C :s -1.5761 -0.6178 0.0000 1.3363 -3.6602 0.4721 -0.0000
5 C :pz 0.3865 -0.1442 0.0000 -0.2933 -0.2300 -0.8387 -0.0000
6 C :pz 1.1470 0.4757 0.0000 1.0430 0.1921 1.0529 0.0000
7 C :pz -1.9676 -0.1845 0.0000 1.0000 -1.3475 -0.7142 -0.0000
8 C :dxx 0.0121 0.0104 0.0135 0.0291 0.1282 -0.1318 0.0129
9 C :dyy 0.0121 0.0104 -0.0135 0.0291 0.1282 -0.1318 -0.0129
10 C :dzz 0.0329 -0.0001 -0.0000 0.0366 0.1352 -0.1222 0.0000
11 C :dxx 0.1824 0.0028 -0.5041 0.1843 1.1824 -0.6196 0.0602
12 C :dyy 0.1824 0.0028 0.5041 0.1843 1.1824 -0.6196 -0.0602
13 C :dzz 0.0370 0.3629 -0.0000 0.2257 0.1843 -1.4220 -0.0000
14 C :fxxz -0.0688 -0.0356 -0.0013 -0.0673 -0.0183 -0.0824 -0.0460
15 C :fyyz -0.0688 -0.0356 0.0013 -0.0673 -0.0183 -0.0824 0.0460
16 C :fzzz -0.0826 -0.0169 -0.0000 -0.0447 -0.0205 -0.0782 0.0000
17 O :s -0.0463 0.0481 0.0000 0.1106 -0.1190 -0.0579 -0.0000
18 O :s -0.1182 -0.1700 0.0000 0.6390 -0.5188 -0.1446 -0.0000
19 O :s -0.0992 -0.5796 0.0000 0.7247 -0.5223 -0.1772 -0.0000
20 O :s 1.5213 2.3247 -0.0000 -4.7256 4.2834 1.9957 0.0000
21 O :pz 0.2703 -0.1980 0.0000 -0.1027 -0.1404 -0.1440 -0.0000
22 O :pz 0.1011 -0.7142 -0.0000 -1.2525 0.0289 -0.4855 -0.0000
23 O :pz -0.4885 1.0181 0.0000 2.1512 -0.9663 -0.5008 -0.0000
24 O :dxx -0.0050 -0.0671 0.0004 0.0570 -0.0363 -0.0066 0.0081
25 O :dyy -0.0050 -0.0671 -0.0004 0.0570 -0.0363 -0.0066 -0.0081
26 O :dzz -0.0085 -0.0549 0.0000 0.0714 -0.0520 -0.0256 -0.0000
27 O :dxx -0.1100 -0.4093 -0.0269 0.5690 -0.4160 -0.1646 -0.4996
28 O :dyy -0.1100 -0.4093 0.0269 0.5690 -0.4160 -0.1646 0.4996
29 O :dzz -0.0510 -0.4639 0.0000 0.5933 -0.4365 -0.1017 -0.0000
30 O :fxxz -0.0025 0.0479 0.0016 0.0796 0.0048 0.0384 0.0032
31 O :fyyz -0.0025 0.0479 -0.0016 0.0796 0.0048 0.0384 -0.0032
32 O :fzzz -0.0057 0.0514 0.0000 0.0812 0.0005 0.0296 0.0000
Orbital 15
1 C :s 0.0237
2 C :s 0.2997
3 C :s -0.0306
4 C :s 0.2483
5 C :pz 3.5588
6 C :pz -4.9280
7 C :pz -0.4042
8 C :dxx 0.0214
9 C :dyy 0.0214
10 C :dzz -0.0673
11 C :dxx -0.0953
12 C :dyy -0.0953
13 C :dzz -0.0255
14 C :fxxz 0.2890
15 C :fyyz 0.2890
16 C :fzzz 0.3477
17 O :s 0.1361
18 O :s 0.6758
19 O :s -0.0159
20 O :s -0.8227
21 O :pz -0.2316
22 O :pz -0.0687
23 O :pz 0.2737
24 O :dxx -0.0125
25 O :dyy -0.0125
26 O :dzz -0.0100
27 O :dxx 0.1518
28 O :dyy 0.1518
29 O :dzz -0.3128
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.2479 -0.8489 0.2537 -0.0617 0.1098 -3.9384 2.3797
2 C :px 0.0118 0.1180 1.6255 0.1261 0.0168 5.9329 -3.7106
3 C :px -0.0265 -0.2541 -1.4847 0.2126 -0.4338 0.3479 -0.4028
4 C :dxz -0.0067 0.0009 0.0029 0.0012 0.0144 0.0021 0.0072
5 C :dxz -0.0338 0.0156 0.0372 -0.4662 -0.9441 -0.2495 -0.3859
6 C :fxxx -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151
7 C :fxyy -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151
8 C :fxzz -0.0054 -0.0057 -0.1108 0.0003 -0.0072 -0.3592 0.3959
9 O :px -0.8837 0.3765 0.0543 0.2927 0.0080 -0.1885 -0.0694
10 O :px 0.0300 -0.0599 -0.0009 1.1996 -0.9062 0.0930 -0.0083
11 O :px -0.0630 0.1079 0.1120 -1.1521 1.1313 0.2932 0.2342
12 O :dxz 0.0027 0.0020 0.0020 0.0018 0.0103 0.0047 0.0070
13 O :dxz 0.0167 0.0075 -0.0204 0.0150 0.1001 -0.4437 -0.8811
14 O :fxxx -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008
15 O :fxyy -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008
16 O :fxzz -0.0049 0.0041 -0.0002 -0.0833 0.0631 -0.0085 0.0032
Orbital 8 9 10 11
1 C :px -0.0000 0.1257 -0.0248 0.1224
2 C :px 0.0000 -0.1548 -0.0618 0.9298
3 C :px -0.0000 -0.1420 0.2069 -0.0566
4 C :dxz -0.0000 -0.5435 -1.0712 0.0950
5 C :dxz 0.0000 0.1314 0.7653 -0.1200
6 C :fxxx 0.2041 0.1270 -0.0508 -0.1063
7 C :fxyy -0.6124 0.1270 -0.0508 -0.1063
8 C :fxzz 0.0000 -0.4803 0.2664 -0.4670
9 O :px 0.0000 1.3909 -1.0677 -3.5629
10 O :px 0.0000 -2.2743 1.6926 5.7047
11 O :px -0.0000 -0.0130 -0.2038 0.3754
12 O :dxz 0.0000 -0.0246 0.0122 -0.0084
13 O :dxz -0.0000 -0.3563 0.3187 -0.1504
14 O :fxxx 0.0011 0.1805 -0.1200 -0.3909
15 O :fxyy -0.0034 0.1805 -0.1200 -0.3909
16 O :fxzz -0.0000 0.1127 -0.0949 -0.4421
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.2479 -0.8489 0.2537 -0.0617 0.1098 -3.9384 2.3797
2 C :py 0.0118 0.1180 1.6255 0.1261 0.0168 5.9329 -3.7106
3 C :py -0.0265 -0.2541 -1.4847 0.2126 -0.4338 0.3479 -0.4028
4 C :dyz -0.0067 0.0009 0.0029 0.0012 0.0144 0.0021 0.0072
5 C :dyz -0.0338 0.0156 0.0372 -0.4662 -0.9441 -0.2495 -0.3859
6 C :fxxy -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151
7 C :fyyy -0.0004 -0.0102 -0.1087 -0.0137 0.0033 -0.4175 0.2151
8 C :fyzz -0.0054 -0.0057 -0.1108 0.0003 -0.0072 -0.3592 0.3959
9 O :py -0.8837 0.3765 0.0543 0.2927 0.0080 -0.1885 -0.0694
10 O :py 0.0300 -0.0599 -0.0009 1.1996 -0.9062 0.0930 -0.0083
11 O :py -0.0630 0.1079 0.1120 -1.1521 1.1313 0.2932 0.2342
12 O :dyz 0.0027 0.0020 0.0020 0.0018 0.0103 0.0047 0.0070
13 O :dyz 0.0167 0.0075 -0.0204 0.0150 0.1001 -0.4437 -0.8811
14 O :fxxy -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008
15 O :fyyy -0.0016 0.0045 -0.0003 -0.0859 0.0620 -0.0103 -0.0008
16 O :fyzz -0.0049 0.0041 -0.0002 -0.0833 0.0631 -0.0085 0.0032
Orbital 8 9 10 11
1 C :py -0.0000 0.1257 -0.0248 0.1224
2 C :py 0.0000 -0.1548 -0.0618 0.9298
3 C :py -0.0000 -0.1420 0.2069 -0.0566
4 C :dyz 0.0000 -0.5435 -1.0712 0.0950
5 C :dyz -0.0000 0.1314 0.7653 -0.1200
6 C :fxxy -0.6124 0.1270 -0.0508 -0.1063
7 C :fyyy 0.2041 0.1270 -0.0508 -0.1063
8 C :fyzz -0.0000 -0.4803 0.2664 -0.4670
9 O :py -0.0000 1.3909 -1.0677 -3.5629
10 O :py 0.0000 -2.2743 1.6926 5.7047
11 O :py 0.0000 -0.0130 -0.2038 0.3754
12 O :dyz 0.0000 -0.0246 0.0122 -0.0084
13 O :dyz -0.0000 -0.3563 0.3187 -0.1504
14 O :fxxy -0.0034 0.1805 -0.1200 -0.3909
15 O :fyyy 0.0011 0.1805 -0.1200 -0.3909
16 O :fyzz -0.0000 0.1127 -0.0949 -0.4421
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0270 -0.0258 0.0764 1.1780 -0.0323 0.0246
2 C :dxy -1.0082 -0.1204 -0.0272 -0.6096 0.0537 -0.0484
3 C :fxyz -0.0026 0.0920 0.9927 -0.0626 0.0759 -0.0446
4 O :dxy 0.0009 -0.0162 -0.0139 0.0065 -0.0292 -1.1646
5 O :dxy -0.0539 0.9991 -0.1399 0.0671 0.0089 0.5894
6 O :fxyz 0.0033 -0.0064 -0.0401 0.0132 1.0001 -0.0269
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:27:11 2019
Host name : nazare022.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 -20.6218
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5311
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 : -112.8636920702128492
Iter. 1: Coupled cluster CC2 energy : -112.8580674058892583
Iter. 2: Coupled cluster CC2 energy : -112.9031704853480420
Iter. 3: Coupled cluster CC2 energy : -112.9469967229818081
Iter. 4: Coupled cluster CC2 energy : -113.0360828843970893
Iter. 5: Coupled cluster CC2 energy : -112.9181266839237452
Iter. 6: Coupled cluster CC2 energy : -113.0143592387520357
Iter. 7: Coupled cluster CC2 energy : -113.0313491998698510
Iter. 8: Coupled cluster CC2 energy : -113.0304179071703885
Iter. 9: Coupled cluster CC2 energy : -113.0293054422279795
Iter. 10: Coupled cluster CC2 energy : -113.0291740479083984
Iter. 11: Coupled cluster CC2 energy : -113.0291423353165072
Iter. 12: Coupled cluster CC2 energy : -113.0287194529842907
Iter. 13: Coupled cluster CC2 energy : -113.0287382553224518
Iter. 14: Coupled cluster CC2 energy : -113.0287024539305349
Iter. 15: Coupled cluster CC2 energy : -113.0286979243325476
Iter. 16: Coupled cluster CC2 energy : -113.0286972098487439
Iter. 17: Coupled cluster CC2 energy : -113.0286976207201803
Iter. 18: Coupled cluster CC2 energy : -113.0286973570807021
Iter. 19: Coupled cluster CC2 energy : -113.0286975085012813
Iter. 20: Coupled cluster CC2 energy : -113.0286974646314349
Iter. 21: Coupled cluster CC2 energy : -113.0286974687675610
CC2 energy converged to within 0.10D-07 is -113.028697468768
Final 2-norm of the CC vector function: 1.48860124D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4465158774
Total MP2 energy: -112.8636920702
Total CC2 energy: -113.0286974688
+--------------------------------------------+
! 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 0.1868727848 5.0850671464
2 0.2040787309 5.5532647550
3 0.4182191437 11.3803218036
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.841824683937574
@@ 1 2 -112.824618737890987
@@ 1 3 -112.610478325050877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8302 %
Double Excitation Contribution : 23.1698 %
||T1||/||T2|| : 1.8210
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 | | 0.596048 |
| 3 3 | 1 1 | 97 | | 0.596048 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.179026 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.301385 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.179026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.175306
Printed all double excitations greater than 0.096270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1407 %
Double Excitation Contribution : 13.8593 %
||T1||/||T2|| : 2.4931
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 | | -0.645304 |
| 3 3 | 1 1 | 97 | | 0.645304 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.074815 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.074815 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.188213 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.096317 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.188213 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.096317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.185624
Printed all double excitations greater than 0.074456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2154 %
Double Excitation Contribution : 14.7846 %
||T1||/||T2|| : 2.4008
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 | | -0.338903 |
| 1 1 | 1 3 | 55 | | 0.805654 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.116004 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | -0.166710 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.166710 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.128791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9217
Printed all single excitations greater than 0.184624
Printed all double excitations greater than 0.076901
--------------------------
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 0.1412382765 3.8432890070
2 0.1687186575 4.5910682130
3 0.2986534397 8.1267734940
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.887459192266036
@@ 1 2 -112.859978811255431
@@ 1 3 -112.730044029042986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4799 %
Double Excitation Contribution (+/-): 2.6668 % / 0.8533 %
||T1||/||T2|| : 5.2353
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 | | 0.680018 |
| 3 3 | 1 1 | 97 | | 0.680018 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.132765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6375 %
Double Excitation Contribution (+/-): 0.5736 % / 3.7889 %
||T1||/||T2|| : 4.6822
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 | | -0.680146 |
| 3 3 | 1 1 | 97 | | 0.680146 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.154803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0863 %
Double Excitation Contribution (+/-): 1.0411 % / 1.8726 %
||T1||/||T2|| : 5.7724
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 | | -0.220879 |
| 1 1 | 1 3 | 55 | | 0.913152 |
| 1 1 | 3 3 | 57 | | -0.210021 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.053523 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.067369 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.053523 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.067369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197065
Printed all double excitations greater than 0.034139
*******************************************************************************
--------------------------
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 0.2231461206 6.0721148237
2 0.3544348717 9.6446634708
3 0.4322385595 11.7618095125
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.805551348126329
@@ 2 2 -112.674262597082290
@@ 2 3 -112.596458909282916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1717 %
Double Excitation Contribution : 11.8283 %
||T1||/||T2|| : 2.7303
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 | | 0.919284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.086230 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.153762 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.129977 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.108460 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.095047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.187800
Printed all double excitations greater than 0.068785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7206 %
Double Excitation Contribution : 10.2794 %
||T1||/||T2|| : 2.9543
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 | | 0.926137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.179635 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.145771 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.073433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189442
Printed all double excitations greater than 0.064123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1674 %
Double Excitation Contribution : 28.8326 %
||T1||/||T2|| : 1.5711
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 | | -0.219842 |
| 1 2 | 2 1 | 47 | | 0.217839 |
| 2 1 | 1 2 | 16 | | -0.748238 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.169963 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.124187 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.125082 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.279376 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.237778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.168721
Printed all double excitations greater than 0.107392
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1841002706 5.0096231958
2 0.3154098029 8.5827373305
3 0.3460455031 9.4163771384
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.844597198193071
@@ 2 2 -112.713287665860065
@@ 2 3 -112.682651965688251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8756 %
Double Excitation Contribution (+/-): 0.8846 % / 2.2398 %
||T1||/||T2|| : 5.5683
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 | | -0.245210 |
| 2 1 | 1 3 | 31 | | 0.932778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.051701 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.052834 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.069100 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.039709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.196851
Printed all double excitations greater than 0.035352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8425 %
Double Excitation Contribution (+/-): 0.7323 % / 2.4252 %
||T1||/||T2|| : 5.5381
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 | | 0.918936 |
| 2 1 | 1 2 | 16 | | 0.264820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.084992 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.059673 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.067225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196817
Printed all double excitations greater than 0.035539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6696 %
Double Excitation Contribution (+/-): 1.2954 % / 4.0350 %
||T1||/||T2|| : 4.2143
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 | | 0.625107 |
| 2 1 | 1 2 | 16 | | -0.684156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.059095 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.072554 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.079078 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.099298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.194597
Printed all double excitations greater than 0.046175
*******************************************************************************
--------------------------
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 0.2231461206 6.0721148237
2 0.3544348717 9.6446634708
3 0.4322385595 11.7618095125
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.805551348126329
@@ 3 2 -112.674262597082290
@@ 3 3 -112.596458909282930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1717 %
Double Excitation Contribution : 11.8283 %
||T1||/||T2|| : 2.7303
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 | | 0.919284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.086230 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.129977 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.153762 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.095047 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.108460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.187800
Printed all double excitations greater than 0.068785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7206 %
Double Excitation Contribution : 10.2794 %
||T1||/||T2|| : 2.9543
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 | | 0.926137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.073433 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.145771 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.179635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189442
Printed all double excitations greater than 0.064123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1674 %
Double Excitation Contribution : 28.8326 %
||T1||/||T2|| : 1.5711
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 | | -0.219842 |
| 1 3 | 2 1 | 53 | | 0.217839 |
| 3 1 | 1 2 | 16 | | -0.748238 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.125082 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.124187 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.169963 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.237778 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.279376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.168721
Printed all double excitations greater than 0.107392
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1841002706 5.0096231958
2 0.3154098029 8.5827373305
3 0.3460455031 9.4163771384
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.844597198193071
@@ 3 2 -112.713287665860051
@@ 3 3 -112.682651965688251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8756 %
Double Excitation Contribution (+/-): 0.8846 % / 2.2398 %
||T1||/||T2|| : 5.5683
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 | | -0.245210 |
| 3 1 | 1 3 | 31 | | 0.932778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.069100 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.051701 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.039709 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.052834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.196851
Printed all double excitations greater than 0.035352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8425 %
Double Excitation Contribution (+/-): 0.7323 % / 2.4252 %
||T1||/||T2|| : 5.5381
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 | | 0.918936 |
| 3 1 | 1 2 | 16 | | 0.264820 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.067225 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.084992 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.059673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196817
Printed all double excitations greater than 0.035539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6696 %
Double Excitation Contribution (+/-): 1.2954 % / 4.0350 %
||T1||/||T2|| : 4.2143
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 | | 0.625107 |
| 3 1 | 1 2 | 16 | | -0.684156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.059095 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.099298 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.072554 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.079078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.194597
Printed all double excitations greater than 0.046175
*******************************************************************************
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1905472715 5.1850550147
2 0.2040800107 5.5532995796
3 0.5686152537 15.4728081360
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.838150197275780
@@ 4 2 -112.824617458108975
@@ 4 3 -112.460082215071310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3648 %
Double Excitation Contribution : 16.6352 %
||T1||/||T2|| : 2.2386
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 | | 0.635111 |
| 3 2 | 1 1 | 19 | | -0.634941 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.165477 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.165522 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.165514 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.165468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.182609
Printed all double excitations greater than 0.081573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8929 %
Double Excitation Contribution : 20.1071 %
||T1||/||T2|| : 1.9933
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 | | 0.621470 |
| 3 2 | 1 1 | 19 | | 0.621454 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.187772 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.174742 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.187772 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.174742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.178766
Printed all double excitations greater than 0.089682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0781 %
Double Excitation Contribution : 22.9219 %
||T1||/||T2|| : 1.8337
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 | | 0.181542 |
| 2 3 | 2 1 | 35 | | 0.591926 |
| 3 2 | 1 1 | 19 | | 0.181464 |
| 3 2 | 2 1 | 20 | | 0.591690 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.202715 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.207650 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.207734 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.202636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.175588
Printed all double excitations greater than 0.095754
*******************************************************************************
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 35
3 5.73042899D-01 1.47154202D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16866698
2 0.18907748
3 0.57304290
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00147154
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1687247103 4.5912329179
2 0.1891306347 5.1465063670
3 0.5710207414 15.5382647848
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.859972758461467
@@ 4 2 -112.839566834057138
@@ 4 3 -112.457676727415489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6382 %
Double Excitation Contribution (+/-): 0.5735 % / 3.7883 %
||T1||/||T2|| : 4.6825
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 | | 0.680157 |
| 3 2 | 1 1 | 19 | | 0.680134 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.080917 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.073865 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.080917 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.073870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195590
Printed all double excitations greater than 0.041770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4126 %
Double Excitation Contribution (+/-): 0.6221 % / 4.9653 %
||T1||/||T2|| : 4.1106
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 | | -0.675838 |
| 3 2 | 1 1 | 19 | | 0.675900 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.094825 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.080720 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.094804 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.080723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194332
Printed all double excitations greater than 0.047275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5124 %
Double Excitation Contribution (+/-): 2.1408 % / 6.3467 %
||T1||/||T2|| : 3.2836
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 | | 0.651131 |
| 3 2 | 2 1 | 20 | | 0.649023 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.082319 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.107859 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.082038 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.110124 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.110486 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.107490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.191324
Printed all double excitations greater than 0.058267
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 : -113.0286974687675610
Iter. 1: Coupled cluster CCSD energy : -112.7060006854570702
Iter. 2: Coupled cluster CCSD energy : -112.8648397475855489
Iter. 3: Coupled cluster CCSD energy : -112.8952096796266318
Iter. 4: Coupled cluster CCSD energy : -112.8877685163000990
Iter. 5: Coupled cluster CCSD energy : -112.8794194415987278
Iter. 6: Coupled cluster CCSD energy : -112.8762847262761397
Iter. 7: Coupled cluster CCSD energy : -112.8749829993743248
Iter. 8: Coupled cluster CCSD energy : -112.8747781034432762
Iter. 9: Coupled cluster CCSD energy : -112.8746945402746036
Iter. 10: Coupled cluster CCSD energy : -112.8747526718661334
Iter. 11: Coupled cluster CCSD energy : -112.8747298572285018
Iter. 12: Coupled cluster CCSD energy : -112.8747263492108885
Iter. 13: Coupled cluster CCSD energy : -112.8747326677740972
Iter. 14: Coupled cluster CCSD energy : -112.8747344830951818
Iter. 15: Coupled cluster CCSD energy : -112.8747366651653863
Iter. 16: Coupled cluster CCSD energy : -112.8747375292869322
Iter. 17: Coupled cluster CCSD energy : -112.8747374536622630
Iter. 18: Coupled cluster CCSD energy : -112.8747375002015616
Iter. 19: Coupled cluster CCSD energy : -112.8747374649190789
Iter. 20: Coupled cluster CCSD energy : -112.8747374776725252
Iter. 21: Coupled cluster CCSD energy : -112.8747374753063895
CCSD energy converged to within 0.10D-07 is -112.874737475306
Final 2-norm of the CC vector function: 5.67779944D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4465158774
Total RSTAR energy: -113.0286974688
Total CCSD energy: -112.8747374753
+--------------------------------------------+
! 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 0.0920631499 2.5051657426
2 0.1803115923 4.9065280144
3 0.4549845348 12.3807589850
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.782674325441178
@@ 1 2 -112.694425883050585
@@ 1 3 -112.419752940545791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7002 %
Double Excitation Contribution : 10.2998 %
||T1||/||T2|| : 2.9511
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 | | -0.661076 |
| 3 3 | 1 1 | 97 | | 0.661076 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.083051 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.083051 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.156576 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.156576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.189420
Printed all double excitations greater than 0.064187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8167 %
Double Excitation Contribution : 10.1833 %
||T1||/||T2|| : 2.9699
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 | | -0.402983 |
| 2 2 | 1 1 | 82 | | 0.589768 |
| 3 3 | 1 1 | 97 | | 0.589768 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.133573 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.148628 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.133573 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.074006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.189543
Printed all double excitations greater than 0.063823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0424 %
Double Excitation Contribution : 25.9576 %
||T1||/||T2|| : 1.6889
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 | | -0.389188 |
| 1 1 | 1 3 | 55 | | 0.596781 |
| 1 1 | 2 3 | 56 | | 0.207431 |
| 2 2 | 1 1 | 82 | | 0.272663 |
| 3 3 | 1 1 | 97 | | 0.272663 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | -0.140686 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.140686 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | 6697 | -0.129047 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.167617 |
| 1 2 2 1 | 1 1 1 2 | 46 16 | 7267 | -0.117238 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | 9778 | -0.129047 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.167617 |
| 1 3 3 1 | 1 1 1 2 | 52 16 | 10639 | -0.117238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.172096
Printed all double excitations greater than 0.101897
--------------------------
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 0.0489512532 1.3320313591
2 0.0721456285 1.9631824165
3 0.2253057843 6.1308822625
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.825786222079145
@@ 1 2 -112.802591846796119
@@ 1 3 -112.649431690961634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6928 %
Double Excitation Contribution (+/-): 1.1821 % / 1.1252 %
||T1||/||T2|| : 6.5071
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 | | 0.684870 |
| 3 3 | 1 1 | 97 | | 0.684870 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.040866 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.045243 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.040866 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.045243 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.075362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1330 %
Double Excitation Contribution (+/-): 0.3877 % / 2.4793 %
||T1||/||T2|| : 5.8206
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 | | -0.687710 |
| 3 3 | 1 1 | 97 | | 0.687710 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.049253 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.049253 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.107000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197112
Printed all double excitations greater than 0.033864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5478 %
Double Excitation Contribution (+/-): 0.2904 % / 1.1618 %
||T1||/||T2|| : 8.2378
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 | | 0.937353 |
| 1 1 | 3 3 | 57 | | -0.261596 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.025224 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.034712 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.027933 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.025224 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.034712 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.027933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024101
*******************************************************************************
--------------------------
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 0.1362736900 3.7081957368
2 0.2390654090 6.5053006962
3 0.3884338288 10.5698221566
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.738463785286527
@@ 2 2 -112.635672066285522
@@ 2 3 -112.486303646471725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8385 %
Double Excitation Contribution : 9.1615 %
||T1||/||T2|| : 3.1489
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 | | 0.935249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081494 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.079799 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.165460 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.095596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.190619
Printed all double excitations greater than 0.060536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7706 %
Double Excitation Contribution : 10.2294 %
||T1||/||T2|| : 2.9624
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 | | 0.914819 |
| 1 2 | 3 1 | 48 | | -0.212336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.198057 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.111331 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.094514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.189495
Printed all double excitations greater than 0.063967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.6052 %
Double Excitation Contribution : 55.3948 %
||T1||/||T2|| : 0.8973
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 | | -0.639815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.325903 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.159210 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.398364 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.156362 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.301712 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | 11248 | -0.246565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.133574
Printed all double excitations greater than 0.148855
*******************************************************************************
--------------------------
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 0.0990071771 2.6941223346
2 0.2004351846 5.4541188186
3 0.2916807056 7.9370357479
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.775730298243147
@@ 2 2 -112.674302290660691
@@ 2 3 -112.583056769664438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0917 %
Double Excitation Contribution (+/-): 0.2880 % / 1.6202 %
||T1||/||T2|| : 7.1696
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 | | 0.955816 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.028858 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.062474 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.045813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5116 %
Double Excitation Contribution (+/-): 0.2545 % / 2.2340 %
||T1||/||T2|| : 6.2599
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 | | 0.941984 |
| 1 2 | 3 1 | 48 | | -0.224581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.093798 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.034336 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.063101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197496
Printed all double excitations greater than 0.031550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7304 %
Double Excitation Contribution (+/-): 0.5082 % / 7.7614 %
||T1||/||T2|| : 3.3305
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 | | -0.912852 |
| 2 1 | 2 2 | 17 | | 0.206347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.073635 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.100752 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.064362 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.100097 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.123605 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.131288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191552
Printed all double excitations greater than 0.057514
*******************************************************************************
--------------------------
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 0.1362736900 3.7081957368
2 0.2390654090 6.5053006962
3 0.3884338288 10.5698221566
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.738463785286527
@@ 3 2 -112.635672066285522
@@ 3 3 -112.486303646471725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8385 %
Double Excitation Contribution : 9.1615 %
||T1||/||T2|| : 3.1489
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 | | 0.935249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.081494 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.079799 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.095596 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.165460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.190619
Printed all double excitations greater than 0.060536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7706 %
Double Excitation Contribution : 10.2294 %
||T1||/||T2|| : 2.9624
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 | | 0.914819 |
| 1 3 | 3 1 | 54 | | -0.212336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.094514 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.111331 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.198057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.189495
Printed all double excitations greater than 0.063967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.6052 %
Double Excitation Contribution : 55.3948 %
||T1||/||T2|| : 0.8973
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 | | -0.639815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.159210 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.325903 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.156362 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.398364 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.246565 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.301712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.133574
Printed all double excitations greater than 0.148855
*******************************************************************************
--------------------------
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 0.0990071771 2.6941223346
2 0.2004351846 5.4541188186
3 0.2916807056 7.9370357479
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.775730298243161
@@ 3 2 -112.674302290660691
@@ 3 3 -112.583056769664438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0917 %
Double Excitation Contribution (+/-): 0.2880 % / 1.6202 %
||T1||/||T2|| : 7.1696
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 | | 0.955816 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.028858 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.045813 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.062474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5116 %
Double Excitation Contribution (+/-): 0.2545 % / 2.2340 %
||T1||/||T2|| : 6.2599
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 | | 0.941984 |
| 1 3 | 3 1 | 54 | | -0.224581 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.063101 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.093798 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.034336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197496
Printed all double excitations greater than 0.031550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7304 %
Double Excitation Contribution (+/-): 0.5082 % / 7.7614 %
||T1||/||T2|| : 3.3305
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 | | -0.912852 |
| 3 1 | 2 2 | 17 | | 0.206347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.064362 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.100752 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.073635 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.100097 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.131288 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.123605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191552
Printed all double excitations greater than 0.057514
*******************************************************************************
--------------------------
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 0.0891506763 2.4259133041
2 0.0920633940 2.5051723847
3 0.4415253988 12.0145172660
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.785586799054542
@@ 4 2 -112.782674081345277
@@ 4 3 -112.433212076475584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3328 %
Double Excitation Contribution : 11.6672 %
||T1||/||T2|| : 2.7516
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 | | 0.656096 |
| 3 2 | 1 1 | 19 | | -0.656088 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.130603 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.130605 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.130605 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.130603 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.085234 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.085233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.187971
Printed all double excitations greater than 0.068315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5052 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 | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.644522 |
| 3 2 | 1 1 | 19 | | 0.644527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.159615 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.145690 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.159614 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.145691 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.080973 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.080974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.184678
Printed all double excitations greater than 0.076774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8275 %
Double Excitation Contribution : 99.1725 %
||T1||/||T2|| : 0.0913
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 | | -0.083141 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.245862 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.245862 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.874936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.018193
Printed all double excitations greater than 0.199171
*******************************************************************************
--------------------------
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 0.0721378375 1.9629704117
2 0.0844454481 2.2978775336
3 0.3973228283 10.8117041368
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.802599637828806
@@ 4 2 -112.790292027185117
@@ 4 3 -112.477414646986347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1326 %
Double Excitation Contribution (+/-): 0.3877 % / 2.4796 %
||T1||/||T2|| : 5.8202
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 | | 0.687711 |
| 3 2 | 1 1 | 19 | | 0.687705 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.059470 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047533 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.059471 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047533 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.049258 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.049257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197112
Printed all double excitations greater than 0.033867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3287 %
Double Excitation Contribution (+/-): 0.3459 % / 3.3254 %
||T1||/||T2|| : 5.1224
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 | | -0.685253 |
| 3 2 | 1 1 | 19 | | 0.685252 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.075582 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.055990 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.075582 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.055990 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.047706 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.047706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0685 %
Double Excitation Contribution (+/-): 6.0622 % / 93.8693 %
||T1||/||T2|| : 0.0262
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 | | 0.014364 |
| 2 3 | 2 1 | 35 | | 0.008438 |
| 2 3 | 3 1 | 36 | | 0.007261 |
| 3 2 | 1 1 | 19 | | -0.014365 |
| 3 2 | 2 1 | 20 | | -0.008437 |
| 3 2 | 3 1 | 21 | | -0.007261 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.263600 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.227369 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.263600 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.838507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.005233
Printed all double excitations greater than 0.199932
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 : -112.8747374753063895
Iter. 1: Coupled cluster CC3 energy : -112.9573719677120067
Iter. 2: Coupled cluster CC3 energy : -112.9497970720162954
Iter. 3: Coupled cluster CC3 energy : -112.9742532503717030
Iter. 4: Coupled cluster CC3 energy : -112.9880589800087591
Iter. 5: Coupled cluster CC3 energy : -112.9862697591688061
Iter. 6: Coupled cluster CC3 energy : -112.9868377662363912
Iter. 7: Coupled cluster CC3 energy : -112.9868698438089609
Iter. 8: Coupled cluster CC3 energy : -112.9869071930091025
Iter. 9: Coupled cluster CC3 energy : -112.9868988327682757
Iter. 10: Coupled cluster CC3 energy : -112.9869039688489352
Iter. 11: Coupled cluster CC3 energy : -112.9869050028025725
Iter. 12: Coupled cluster CC3 energy : -112.9869090257580808
Iter. 13: Coupled cluster CC3 energy : -112.9869119239843798
Iter. 14: Coupled cluster CC3 energy : -112.9869129452269334
Iter. 15: Coupled cluster CC3 energy : -112.9869130262482031
Iter. 16: Coupled cluster CC3 energy : -112.9869130039017620
Iter. 17: Coupled cluster CC3 energy : -112.9869130122128524
CC3 energy converged to within 0.10D-07 is -112.986913012213
Final 2-norm of the CC vector function: 1.06098348D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4465158774
Total RSTAR energy: -112.8747374753
Total CC3 energy: -112.9869130122
+--------------------------------------------+
! 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
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.454985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0384046569 1.0450438749
2 0.1352012060 3.6790119628
3 0.1610600371 4.3826665507
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.948508355292986
@@ 1 2 -112.851711806189115
@@ 1 3 -112.825852975101071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0804 %
Double Excitation Contribution : 75.9196 %
||T1||/||T2|| : 0.5632
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 | | 0.339619 |
| 3 3 | 1 1 | 97 | | 0.339619 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.237759 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.714630 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.237759 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.176297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.098144
Printed all double excitations greater than 0.174264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6994 %
Double Excitation Contribution : 33.3006 %
||T1||/||T2|| : 1.4153
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 | | -0.567209 |
| 3 3 | 1 1 | 97 | | 0.567209 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.348910 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.147677 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.348910 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.147677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.163339
Printed all double excitations greater than 0.115413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.4926 %
Double Excitation Contribution : 34.5074 %
||T1||/||T2|| : 1.3777
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 | | -0.256441 |
| 2 2 | 1 1 | 82 | | 0.535957 |
| 3 3 | 1 1 | 97 | | 0.535957 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.381747 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.343677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.161855
Printed all double excitations greater than 0.117486
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
2 2.41426312D-01-1.76379983D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.41426312D-01 1.76379983D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15957583
2 0.24142631
3 0.24142631
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 -0.01763800
3 0.01763800
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.31449589D-01 2.66580486D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.31449589D-01-2.66580486D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15710454
2 0.23144959
3 0.23144959
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02665805
3 -0.02665805
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.29263506D-01-3.16734213D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.29263506D-01 3.16734213D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15202117
2 0.22926351
3 0.22926351
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 -0.03167342
3 0.03167342
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.28736362D-01 3.19532912D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.28736362D-01-3.19532912D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15069199
2 0.22873636
3 0.22873636
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03195329
3 -0.03195329
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.28300531D-01 3.29335657D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.28300531D-01-3.29335657D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15068897
2 0.22830053
3 0.22830053
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03293357
3 -0.03293357
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.28198165D-01 3.27991164D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.28198165D-01-3.27991164D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15035583
2 0.22819817
3 0.22819817
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03279912
3 -0.03279912
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.28029508D-01 3.26596958D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.28029508D-01-3.26596958D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15034494
2 0.22802951
3 0.22802951
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03265970
3 -0.03265970
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.28051008D-01 3.26052768D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.28051008D-01-3.26052768D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15036352
2 0.22805101
3 0.22805101
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03260528
3 -0.03260528
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.28061068D-01 3.26095677D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.28061068D-01-3.26095677D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22806107
3 0.22806107
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03260957
3 -0.03260957
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.28086156D-01 3.26769428D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.28086156D-01-3.26769428D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22808616
3 0.22808616
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03267694
3 -0.03267694
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.28086598D-01 3.26539428D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.28086598D-01-3.26539428D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22808660
3 0.22808660
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03265394
3 -0.03265394
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.28036452D-01 3.26585389D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.28036452D-01-3.26585389D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22803645
3 0.22803645
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03265854
3 -0.03265854
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27978506D-01 3.26040630D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27978506D-01-3.26040630D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22797851
3 0.22797851
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03260406
3 -0.03260406
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27957943D-01 3.26271346D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27957943D-01-3.26271346D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22795794
3 0.22795794
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03262713
3 -0.03262713
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27960284D-01 3.26250393D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27960284D-01-3.26250393D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22796028
3 0.22796028
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03262504
3 -0.03262504
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27946540D-01 3.26113230D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27946540D-01-3.26113230D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22794654
3 0.22794654
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03261132
3 -0.03261132
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27942251D-01 3.26295600D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27942251D-01-3.26295600D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22794225
3 0.22794225
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03262956
3 -0.03262956
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27957078D-01 3.26606329D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27957078D-01-3.26606329D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22795708
3 0.22795708
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03266063
3 -0.03266063
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27965346D-01 3.26534228D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27965346D-01-3.26534228D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22796535
3 0.22796535
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03265342
3 -0.03265342
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27973594D-01 3.26538137D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27973594D-01-3.26538137D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22797359
3 0.22797359
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03265381
3 -0.03265381
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27986575D-01 3.26450977D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27986575D-01-3.26450977D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22798657
3 0.22798657
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03264510
3 -0.03264510
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27999379D-01 3.26385713D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27999379D-01-3.26385713D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22799938
3 0.22799938
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03263857
3 -0.03263857
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27963253D-01 3.26342897D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27963253D-01-3.26342897D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22796325
3 0.22796325
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03263429
3 -0.03263429
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27958120D-01 3.26318652D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27958120D-01-3.26318652D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22795812
3 0.22795812
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03263187
3 -0.03263187
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27960403D-01 3.26292223D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27960403D-01-3.26292223D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22796040
3 0.22796040
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03262922
3 -0.03262922
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27949769D-01 3.26390327D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27949769D-01-3.26390327D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22794977
3 0.22794977
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03263903
3 -0.03263903
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27957878D-01 3.26388380D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27957878D-01-3.26388380D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22795788
3 0.22795788
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03263884
3 -0.03263884
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27956665D-01 3.26616575D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27956665D-01-3.26616575D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22795666
3 0.22795666
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03266166
3 -0.03266166
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27947177D-01 3.26573350D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27947177D-01-3.26573350D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22794718
3 0.22794718
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03265734
3 -0.03265734
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27941275D-01 3.26490162D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27941275D-01-3.26490162D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22794128
3 0.22794128
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03264902
3 -0.03264902
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27954338D-01 3.26393371D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27954338D-01-3.26393371D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22795434
3 0.22795434
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03263934
3 -0.03263934
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27971106D-01 3.26402640D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27971106D-01-3.26402640D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22797111
3 0.22797111
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03264026
3 -0.03264026
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27988445D-01 3.26282124D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27988445D-01-3.26282124D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22798844
3 0.22798844
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03262821
3 -0.03262821
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27993873D-01 3.26329254D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27993873D-01-3.26329254D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22799387
3 0.22799387
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03263293
3 -0.03263293
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.28001467D-01 3.26301521D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.28001467D-01-3.26301521D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22800147
3 0.22800147
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03263015
3 -0.03263015
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27995463D-01 3.26291797D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27995463D-01-3.26291797D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22799546
3 0.22799546
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03262918
3 -0.03262918
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27995945D-01 3.26268264D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27995945D-01-3.26268264D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22799594
3 0.22799594
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03262683
3 -0.03262683
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27999524D-01 3.26344659D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27999524D-01-3.26344659D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22799952
3 0.22799952
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03263447
3 -0.03263447
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.28000133D-01 3.26392301D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.28000133D-01-3.26392301D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22800013
3 0.22800013
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03263923
3 -0.03263923
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.27999591D-01 3.26513340D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.27999591D-01-3.26513340D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15037078
2 0.22799959
3 0.22799959
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03265133
3 -0.03265133
==== 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 15:34:00 2019
Host name : nazare022.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 1 hour 7 minutes 45 seconds
Total wall time used in DALTON: 6 minutes 49 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
========================
Reference in New Issue Copy Permalink