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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 15:27:06 2019
Host name : nazare063.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 3.200
*******************************************************************
*********** 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 1.37167768 Isotope 1
6 : 0.00000000 0.00000000 -1.82832232 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 -1.8283223221
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3716776779
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 : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 19.660124 0.000000 1.000000 0.000000
IC 19.660124 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 25705.79 MHz ( 0.857453 cm-1)
@ Nuclear repulsion energy : 15.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00348749 0.00886432 0.02956818
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 0.64 seconds
Total CPU time used in HERMIT: 0.67 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
-20.681556 -11.339278 -1.364752 -0.801429 -0.534389
-0.283495
Huckel EWMO eigenvalues for symmetry : 2
-0.645071 -0.378029
Huckel EWMO eigenvalues for symmetry : 3
-0.645071 -0.378029
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:27:06 2019
Host name : nazare063.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 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.189301763 2.23D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.992507
@ MULPOP C 1.07; O -1.07;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.026268120 2.98D+00 1.63D-01 5 1 1 0
Virial theorem: -V/T = 2.026019
@ MULPOP C -0.60; O 0.60;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.449593333 4.56D-01 -4.23D-01 5 1 1 0
Virial theorem: -V/T = 2.012132
@ MULPOP C 0.22; O -0.22;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.465667081 1.05D-01 -1.61D-02 5 1 1 0
Virial theorem: -V/T = 2.008760
@ MULPOP C 0.42; O -0.42;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.468482516 8.09D-02 -2.82D-03 5 1 1 0
Virial theorem: -V/T = 2.008675
@ MULPOP C 0.43; O -0.43;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.472244577 3.43D-02 -3.76D-03 5 1 1 0
Virial theorem: -V/T = 2.008553
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 7 -112.473056033 8.39D-03 -8.11D-04 5 1 1 0
Virial theorem: -V/T = 2.008120
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 8 -112.473091151 2.85D-03 -3.51D-05 5 1 1 0
Virial theorem: -V/T = 2.008068
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 9 -112.473091880 6.00D-04 -7.29D-07 5 1 1 0
Virial theorem: -V/T = 2.008055
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 10 -112.473091929 3.97D-04 -4.91D-08 5 1 1 0
Virial theorem: -V/T = 2.008051
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 11 -112.473091946 4.71D-05 -1.71D-08 5 1 1 0
Virial theorem: -V/T = 2.008051
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 12 -112.473091947 3.30D-06 -2.04D-10 5 1 1 0
Virial theorem: -V/T = 2.008051
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 13 -112.473091947 6.78D-07 -1.08D-12 5 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -112.473091946649 6.78D-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 -20.62950383 -11.53027006 -1.24323333 -0.80800386 -0.50400289
0.17216241 0.26777803 0.40182252 0.68903375 0.79278690
0.98322186 1.14435183 1.26270232 1.77217180 1.92601099
2.51129924 2.68434166 2.88985821 3.07511163 3.14879952
3.46281827 3.99575978 4.91858425 5.50135879 5.60250700
2 B1 -0.47967525 -0.01249719 0.40521615 0.78436218 0.91233474
1.74161937 1.99618573 2.84399760 3.00095307 3.31899343
3.51057037 3.79069728 5.59637830 5.76043924 6.96071897
7.21016654
3 B2 -0.47967525 -0.01249719 0.40521615 0.78436218 0.91233474
1.74161937 1.99618573 2.84399760 3.00095307 3.31899343
3.51057037 3.79069728 5.59637830 5.76043924 6.96071897
7.21016654
4 A2 0.79278690 1.77217180 2.88985821 3.14879952 5.60250700
6.73507243
E(LUMO) : -0.01249719 au (symmetry 3)
- E(HOMO) : -0.47967525 au (symmetry 3)
------------------------------------------
gap : 0.46717806 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.415 0.087
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.473091946649
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -127.473091946649
@ Final gradient norm: 0.000000677980
Date and time (Linux) : Wed Oct 9 15:27:06 2019
Host name : nazare063.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 0.9972 -0.0030 -0.0011 0.0013 0.0029 -0.0113
2 C :s 0.0012 -0.0130 0.2395 -0.9663 0.2009 -0.3469 -0.3935
3 C :s -0.0004 0.0034 -0.0022 -0.0289 -0.0015 -0.0962 -0.8979
4 C :s 0.0007 -0.0006 -0.0366 0.1315 0.1085 -0.0930 4.2733
5 C :pz -0.0004 0.0056 0.1308 0.0714 -0.7300 -0.6329 0.1880
6 C :pz 0.0009 -0.0053 -0.0114 -0.0121 -0.0008 0.1691 0.2168
7 C :pz 0.0008 -0.0019 -0.0262 0.0075 0.0772 -0.7759 0.0195
8 C :dxx -0.0001 0.0009 -0.0023 -0.0024 0.0030 -0.0191 -0.1062
9 C :dyy -0.0001 0.0009 -0.0023 -0.0024 0.0030 -0.0191 -0.1062
10 C :dzz -0.0001 0.0012 0.0054 -0.0046 -0.0099 0.0052 -0.1079
11 C :dxx -0.0002 0.0020 -0.0053 -0.0092 -0.0022 -0.0663 -0.6733
12 C :dyy -0.0002 0.0020 -0.0053 -0.0092 -0.0022 -0.0663 -0.6733
13 C :dzz 0.0002 0.0016 0.0084 -0.0154 -0.0244 -0.0759 -0.6956
14 C :fxxz -0.0001 0.0002 -0.0002 0.0011 -0.0000 -0.0152 -0.0119
15 C :fyyz -0.0001 0.0002 -0.0002 0.0011 -0.0000 -0.0152 -0.0119
16 C :fzzz 0.0000 0.0000 0.0024 -0.0007 -0.0006 -0.0123 -0.0163
17 O :s 0.9958 -0.0001 -0.0076 0.0009 0.0036 -0.0187 0.0143
18 O :s -0.0156 -0.0001 0.8986 0.3131 0.1651 0.1927 -0.0766
19 O :s 0.0051 -0.0001 0.0033 0.0016 -0.0074 -0.0472 0.0213
20 O :s -0.0008 0.0016 -0.0069 0.0542 0.1146 0.8492 -0.5167
21 O :pz -0.0033 0.0004 -0.0343 0.2397 0.5797 -0.6493 0.0870
22 O :pz 0.0023 -0.0018 -0.0165 -0.0018 -0.0082 0.1240 -0.1370
23 O :pz 0.0016 -0.0008 0.0042 -0.0138 0.0214 -0.4978 0.1783
27 O :dxx 0.0025 -0.0002 -0.0002 0.0008 -0.0039 -0.0482 0.0247
28 O :dyy 0.0025 -0.0002 -0.0002 0.0008 -0.0039 -0.0482 0.0247
29 O :dzz 0.0021 0.0004 0.0050 -0.0083 -0.0211 -0.0357 0.0233
Orbital 8 9 10 11 12 13 14
1 C :s -0.0619 0.0528 0.0000 -0.1183 0.3327 0.5291 -0.0000
2 C :s -0.3730 0.2032 0.0000 -0.6069 1.8499 2.6850 -0.0000
3 C :s -0.1683 0.1199 -0.0000 0.1832 -1.0208 -0.9050 0.0000
4 C :s 1.5245 -0.5946 -0.0000 1.5498 3.6208 0.3888 0.0000
5 C :pz -0.4544 -0.1557 -0.0000 -0.2926 0.2623 -0.9235 -0.0000
6 C :pz -1.0770 0.5387 -0.0000 1.0821 -0.2058 1.0772 0.0000
7 C :pz 1.9667 -0.1485 -0.0000 1.1332 1.3028 -0.7556 0.0000
8 C :dxx -0.0108 0.0099 0.0134 0.0268 -0.1320 -0.1294 0.0122
9 C :dyy -0.0108 0.0099 -0.0134 0.0268 -0.1320 -0.1294 -0.0122
10 C :dzz -0.0317 0.0010 -0.0000 0.0330 -0.1421 -0.1127 0.0000
11 C :dxx -0.1751 0.0057 -0.5034 0.1621 -1.1971 -0.5847 0.0686
12 C :dyy -0.1751 0.0057 0.5034 0.1621 -1.1971 -0.5847 -0.0686
13 C :dzz 0.0011 0.3893 -0.0000 0.2467 -0.2136 -1.4575 0.0000
14 C :fxxz 0.0642 -0.0391 -0.0018 -0.0644 0.0204 -0.0841 -0.0506
15 C :fyyz 0.0642 -0.0391 0.0018 -0.0644 0.0204 -0.0841 0.0506
16 C :fzzz 0.0799 -0.0165 0.0000 -0.0473 0.0221 -0.0856 -0.0000
17 O :s 0.0468 0.0525 0.0000 0.1257 0.1134 -0.0615 -0.0000
18 O :s 0.1453 -0.1412 0.0000 0.7071 0.4894 -0.1589 -0.0000
19 O :s 0.1086 -0.5552 -0.0000 0.7897 0.4889 -0.1696 -0.0000
20 O :s -1.5986 2.1151 0.0000 -5.2943 -4.1453 2.1546 -0.0000
21 O :pz -0.3265 -0.2142 0.0000 -0.0860 0.1385 -0.1217 0.0000
22 O :pz -0.0694 -0.7034 0.0000 -1.1806 0.0712 -0.5907 -0.0000
23 O :pz 0.4758 1.1224 -0.0000 2.2359 0.8455 -0.5313 0.0000
24 O :dxx 0.0063 -0.0655 0.0003 0.0615 0.0340 -0.0055 0.0081
25 O :dyy 0.0063 -0.0655 -0.0003 0.0615 0.0340 -0.0055 -0.0081
26 O :dzz 0.0097 -0.0514 -0.0000 0.0775 0.0492 -0.0255 -0.0000
27 O :dxx 0.1181 -0.3875 -0.0290 0.6235 0.3894 -0.1641 -0.4985
28 O :dyy 0.1181 -0.3875 0.0290 0.6235 0.3894 -0.1641 0.4985
29 O :dzz 0.0496 -0.4530 -0.0000 0.6413 0.4012 -0.0783 -0.0000
30 O :fxxz -0.0005 0.0471 0.0016 0.0745 -0.0109 0.0447 0.0035
31 O :fyyz -0.0005 0.0471 -0.0016 0.0745 -0.0109 0.0447 -0.0035
32 O :fzzz 0.0045 0.0511 -0.0000 0.0760 -0.0056 0.0354 0.0000
Orbital 15
1 C :s 0.0549
2 C :s 0.4363
3 C :s -0.0564
4 C :s 0.1873
5 C :pz 3.5345
6 C :pz -4.9010
7 C :pz -0.4567
8 C :dxx 0.0190
9 C :dyy 0.0190
10 C :dzz -0.0746
11 C :dxx -0.1012
12 C :dyy -0.1012
13 C :dzz -0.0750
14 C :fxxz 0.2782
15 C :fyyz 0.2782
16 C :fzzz 0.3579
17 O :s 0.1306
18 O :s 0.6505
20 O :s -0.7439
21 O :pz -0.2104
22 O :pz -0.1090
23 O :pz 0.2420
24 O :dxx -0.0107
25 O :dyy -0.0107
27 O :dxx 0.1619
28 O :dyy 0.1619
29 O :dzz -0.3310
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.2777 -0.8447 0.2497 -0.0829 0.1091 -3.9727 2.3215
2 C :px 0.0119 0.1162 1.6243 0.1495 0.0234 5.9668 -3.6657
3 C :px -0.0232 -0.2548 -1.4878 0.2477 -0.4492 0.3524 -0.4017
4 C :dxz -0.0080 0.0015 0.0038 0.0007 0.0143 0.0082 0.0244
5 C :dxz -0.0360 0.0169 0.0362 -0.4106 -0.9822 -0.2566 -0.4264
6 C :fxxx -0.0004 -0.0099 -0.1087 -0.0156 0.0026 -0.4184 0.2114
7 C :fxyy -0.0004 -0.0099 -0.1087 -0.0156 0.0026 -0.4184 0.2114
8 C :fxzz -0.0059 -0.0056 -0.1106 0.0001 -0.0078 -0.3667 0.3973
9 O :px -0.8666 0.4072 0.0484 0.2949 0.0307 -0.1910 -0.0691
10 O :px 0.0262 -0.0648 -0.0004 1.2596 -0.8147 0.0830 -0.0167
11 O :px -0.0606 0.1200 0.1150 -1.2205 1.0874 0.3071 0.2704
12 O :dxz 0.0031 0.0022 0.0016 0.0014 0.0127 0.0039 0.0054
13 O :dxz 0.0185 0.0078 -0.0212 0.0081 0.0936 -0.4288 -0.8948
14 O :fxxx -0.0015 0.0049 -0.0004 -0.0899 0.0551 -0.0095 0.0000
15 O :fxyy -0.0015 0.0049 -0.0004 -0.0899 0.0551 -0.0095 0.0000
16 O :fxzz -0.0046 0.0044 -0.0003 -0.0872 0.0576 -0.0087 0.0047
Orbital 8 9 10 11
1 C :px 0.0000 0.1432 -0.0360 0.1273
2 C :px -0.0000 -0.1733 -0.0215 1.0896
3 C :px 0.0000 -0.1533 0.2272 -0.0941
4 C :dxz 0.0000 -0.5845 -1.0496 0.1084
5 C :dxz -0.0000 0.1433 0.7753 -0.1698
6 C :fxxx 0.2041 0.1187 -0.0570 -0.1250
7 C :fxyy -0.6123 0.1187 -0.0570 -0.1250
8 C :fxzz 0.0000 -0.4500 0.2717 -0.5362
9 O :px -0.0000 1.5480 -1.2707 -3.4102
10 O :px 0.0000 -2.4998 1.9923 5.4755
11 O :px -0.0000 -0.0311 -0.2046 0.3874
12 O :dxz 0.0000 -0.0211 0.0077 -0.0079
13 O :dxz -0.0000 -0.3753 0.3312 -0.2053
14 O :fxxx 0.0015 0.1965 -0.1391 -0.3719
15 O :fxyy -0.0044 0.1965 -0.1391 -0.3719
16 O :fxzz -0.0000 0.1251 -0.1221 -0.4365
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.2777 -0.8447 0.2497 -0.0829 0.1091 -3.9727 2.3215
2 C :py 0.0119 0.1162 1.6243 0.1495 0.0234 5.9668 -3.6657
3 C :py -0.0232 -0.2548 -1.4878 0.2477 -0.4492 0.3524 -0.4017
4 C :dyz -0.0080 0.0015 0.0038 0.0007 0.0143 0.0082 0.0244
5 C :dyz -0.0360 0.0169 0.0362 -0.4106 -0.9822 -0.2566 -0.4264
6 C :fxxy -0.0004 -0.0099 -0.1087 -0.0156 0.0026 -0.4184 0.2114
7 C :fyyy -0.0004 -0.0099 -0.1087 -0.0156 0.0026 -0.4184 0.2114
8 C :fyzz -0.0059 -0.0056 -0.1106 0.0001 -0.0078 -0.3667 0.3973
9 O :py -0.8666 0.4072 0.0484 0.2949 0.0307 -0.1910 -0.0691
10 O :py 0.0262 -0.0648 -0.0004 1.2596 -0.8147 0.0830 -0.0167
11 O :py -0.0606 0.1200 0.1150 -1.2205 1.0874 0.3071 0.2704
12 O :dyz 0.0031 0.0022 0.0016 0.0014 0.0127 0.0039 0.0054
13 O :dyz 0.0185 0.0078 -0.0212 0.0081 0.0936 -0.4288 -0.8948
14 O :fxxy -0.0015 0.0049 -0.0004 -0.0899 0.0551 -0.0095 0.0000
15 O :fyyy -0.0015 0.0049 -0.0004 -0.0899 0.0551 -0.0095 0.0000
16 O :fyzz -0.0046 0.0044 -0.0003 -0.0872 0.0576 -0.0087 0.0047
Orbital 8 9 10 11
1 C :py -0.0000 0.1432 -0.0360 0.1273
2 C :py 0.0000 -0.1733 -0.0215 1.0896
3 C :py 0.0000 -0.1533 0.2272 -0.0941
4 C :dyz 0.0000 -0.5845 -1.0496 0.1084
5 C :dyz -0.0000 0.1433 0.7753 -0.1698
6 C :fxxy -0.6123 0.1187 -0.0570 -0.1250
7 C :fyyy 0.2041 0.1187 -0.0570 -0.1250
8 C :fyzz 0.0000 -0.4500 0.2717 -0.5362
9 O :py 0.0000 1.5480 -1.2707 -3.4102
10 O :py 0.0000 -2.4998 1.9923 5.4755
11 O :py -0.0000 -0.0311 -0.2046 0.3874
12 O :dyz 0.0000 -0.0211 0.0077 -0.0079
13 O :dyz -0.0000 -0.3753 0.3312 -0.2053
14 O :fxxy -0.0044 0.1965 -0.1391 -0.3719
15 O :fyyy 0.0015 0.1965 -0.1391 -0.3719
16 O :fyzz -0.0000 0.1251 -0.1221 -0.4365
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0268 -0.0245 0.0913 1.1772 -0.0321 0.0256
2 C :dxy -1.0068 -0.1372 -0.0317 -0.6108 0.0587 -0.0537
3 C :fxyz -0.0035 0.1012 0.9906 -0.0753 0.0931 -0.0517
4 O :dxy 0.0006 -0.0161 -0.0145 0.0066 -0.0355 -1.1649
5 O :dxy -0.0580 0.9971 -0.1605 0.0732 0.0086 0.5919
6 O :fxyz 0.0032 -0.0070 -0.0471 0.0130 1.0002 -0.0332
Total CPU time used in SIRIUS : 0.46 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 15:27:06 2019
Host name : nazare063.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 -20.6295
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5303
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 : -112.9028125200015751
Iter. 1: Coupled cluster CC2 energy : -112.8948665691005431
Iter. 2: Coupled cluster CC2 energy : -112.9400070780807681
Iter. 3: Coupled cluster CC2 energy : -113.0131634965522380
Iter. 4: Coupled cluster CC2 energy : -113.0382220338203041
Iter. 5: Coupled cluster CC2 energy : -113.0126149652892167
Iter. 6: Coupled cluster CC2 energy : -113.0298519661139949
Iter. 7: Coupled cluster CC2 energy : -113.0288275710702095
Iter. 8: Coupled cluster CC2 energy : -113.0311682926423344
Iter. 9: Coupled cluster CC2 energy : -113.0308898096737948
Iter. 10: Coupled cluster CC2 energy : -113.0308379341944374
Iter. 11: Coupled cluster CC2 energy : -113.0307287435570203
Iter. 12: Coupled cluster CC2 energy : -113.0306293485931377
Iter. 13: Coupled cluster CC2 energy : -113.0306328395990221
Iter. 14: Coupled cluster CC2 energy : -113.0306239707477545
Iter. 15: Coupled cluster CC2 energy : -113.0306226652919293
Iter. 16: Coupled cluster CC2 energy : -113.0306223758770301
Iter. 17: Coupled cluster CC2 energy : -113.0306222292406630
Iter. 18: Coupled cluster CC2 energy : -113.0306223394453298
Iter. 19: Coupled cluster CC2 energy : -113.0306222769367679
Iter. 20: Coupled cluster CC2 energy : -113.0306222823111568
CC2 energy converged to within 0.10D-07 is -113.030622282311
Final 2-norm of the CC vector function: 1.71837464D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4730919466
Total MP2 energy: -112.9028125200
Total CC2 energy: -113.0306222823
+--------------------------------------------+
! 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 0.1962212481 5.3394517735
2 0.2007150668 5.4617347982
3 0.4270627697 11.6209691081
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.834401034164529
@@ 1 2 -112.829907215557569
@@ 1 3 -112.603559512610801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0971 %
Double Excitation Contribution : 19.9029 %
||T1||/||T2|| : 2.0061
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 | | -0.184343 |
| 2 2 | 1 1 | 82 | | 0.603148 |
| 3 3 | 1 1 | 97 | | 0.603148 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.166435 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.279651 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.166435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.178994
Printed all double excitations greater than 0.089225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2561 %
Double Excitation Contribution : 11.7439 %
||T1||/||T2|| : 2.7414
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 | | 0.653680 |
| 3 3 | 1 1 | 97 | | -0.653680 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.069242 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.069242 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.171829 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.084862 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.171829 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.084862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.187889
Printed all double excitations greater than 0.068539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8814 %
Double Excitation Contribution : 12.1186 %
||T1||/||T2|| : 2.6929
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 | | -0.293694 |
| 1 1 | 1 3 | 55 | | 0.843183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.104643 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | -0.149231 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.149231 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.111502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.187490
Printed all double excitations greater than 0.069623
--------------------------
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 0.1391215061 3.7856887553
2 0.1662148516 4.5229361889
3 0.3103877017 8.4460790050
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.891500776177381
@@ 1 2 -112.864407430689553
@@ 1 3 -112.720234580613152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9668 %
Double Excitation Contribution (+/-): 2.2230 % / 0.8103 %
||T1||/||T2|| : 5.6540
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 | | 0.682333 |
| 3 3 | 1 1 | 97 | | 0.682333 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.120479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.034832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2798 %
Double Excitation Contribution (+/-): 0.5341 % / 3.1861 %
||T1||/||T2|| : 5.0873
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 | | 0.682724 |
| 3 3 | 1 1 | 97 | | -0.682724 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.140343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196245
Printed all double excitations greater than 0.038576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5797 %
Double Excitation Contribution (+/-): 0.8344 % / 1.5860 %
||T1||/||T2|| : 6.3495
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 | | 0.915878 |
| 1 1 | 3 3 | 57 | | 0.248187 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.048390 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.060971 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.048390 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.060971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031115
*******************************************************************************
--------------------------
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 0.2165824596 5.8935085210
2 0.3639329931 9.9031205022
3 0.4312293084 11.7343463944
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.814039822723714
@@ 2 2 -112.666689289201997
@@ 2 3 -112.599392973878096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6138 %
Double Excitation Contribution : 10.3862 %
||T1||/||T2|| : 2.9374
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 | | 0.929066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.084819 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.145162 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.122627 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.099691 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.088018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.189329
Printed all double excitations greater than 0.064455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8543 %
Double Excitation Contribution : 9.1457 %
||T1||/||T2|| : 3.1518
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 | | 0.926440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.170481 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.138375 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.071485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.190635
Printed all double excitations greater than 0.060484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.2377 %
Double Excitation Contribution : 23.7623 %
||T1||/||T2|| : 1.7912
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 | | -0.244203 |
| 2 1 | 1 2 | 16 | | -0.789710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 1 | 4 2 | 82 | 0.099107 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.132824 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.118191 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.264717 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.223258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9190
Printed all single excitations greater than 0.174628
Printed all double excitations greater than 0.097493
*******************************************************************************
--------------------------
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 0.1770120467 4.8167428129
2 0.3225427333 8.7768342405
3 0.3470805523 9.4445422600
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.853610235596946
@@ 2 2 -112.708079548991165
@@ 2 3 -112.683541730027514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3595 %
Double Excitation Contribution (+/-): 0.7548 % / 1.8858 %
||T1||/||T2|| : 6.0722
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 | | -0.234058 |
| 2 1 | 1 3 | 31 | | 0.939534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.047741 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.048738 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.063655 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.036235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0518 %
Double Excitation Contribution (+/-): 0.6974 % / 2.2507 %
||T1||/||T2|| : 5.7375
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 | | 0.870786 |
| 1 2 | 3 1 | 48 | | 0.201287 |
| 2 1 | 1 2 | 16 | | 0.385978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.076817 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.053737 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.060398 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.039604 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.040211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0571 %
Double Excitation Contribution (+/-): 0.9664 % / 2.9765 %
||T1||/||T2|| : 4.9358
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 | | 0.733111 |
| 2 1 | 1 2 | 16 | | -0.582847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.046953 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.052127 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.044108 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.050966 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.056031 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.060989 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.076531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039713
*******************************************************************************
--------------------------
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 0.2165824596 5.8935085210
2 0.3639329931 9.9031205022
3 0.4312293084 11.7343463944
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.814039822723714
@@ 3 2 -112.666689289201997
@@ 3 3 -112.599392973878096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6138 %
Double Excitation Contribution : 10.3862 %
||T1||/||T2|| : 2.9374
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 | | 0.929066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.084819 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.122627 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.145162 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.088018 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.099691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.189329
Printed all double excitations greater than 0.064455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8543 %
Double Excitation Contribution : 9.1457 %
||T1||/||T2|| : 3.1518
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 | | 0.926440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.071485 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.138375 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.170481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.190635
Printed all double excitations greater than 0.060484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.2377 %
Double Excitation Contribution : 23.7623 %
||T1||/||T2|| : 1.7912
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 | | -0.244203 |
| 3 1 | 1 2 | 16 | | -0.789710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 2 2 1 | 19 2 | 97 | 0.099107 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.118191 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.132824 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.223258 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.264717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9190
Printed all single excitations greater than 0.174628
Printed all double excitations greater than 0.097493
*******************************************************************************
--------------------------
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 0.1770120467 4.8167428129
2 0.3225427333 8.7768342405
3 0.3470805523 9.4445422600
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.853610235596960
@@ 3 2 -112.708079548991165
@@ 3 3 -112.683541730027514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3595 %
Double Excitation Contribution (+/-): 0.7548 % / 1.8858 %
||T1||/||T2|| : 6.0722
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 | | -0.234058 |
| 3 1 | 1 3 | 31 | | 0.939534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.063655 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.047741 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.036235 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.048738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0518 %
Double Excitation Contribution (+/-): 0.6974 % / 2.2507 %
||T1||/||T2|| : 5.7375
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 | | 0.870786 |
| 1 3 | 3 1 | 54 | | 0.201287 |
| 3 1 | 1 2 | 16 | | 0.385978 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.060398 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.040211 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.039604 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.076817 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.053737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0571 %
Double Excitation Contribution (+/-): 0.9664 % / 2.9765 %
||T1||/||T2|| : 4.9358
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 | | 0.733111 |
| 3 1 | 1 2 | 16 | | -0.582847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.046953 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.050966 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.076531 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.056031 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.052127 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.060989 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.044108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039713
*******************************************************************************
--------------------------
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. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1880358315 5.1167152549
2 0.2007162627 5.4617673405
3 0.5736311387 15.6092973092
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.842586450859955
@@ 4 2 -112.829906019650139
@@ 4 3 -112.456991143637666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7799 %
Double Excitation Contribution : 14.2201 %
||T1||/||T2|| : 2.4561
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 | | -0.644543 |
| 3 2 | 1 1 | 19 | | 0.644650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.151625 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.151599 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.151609 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.151634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.185235
Printed all double excitations greater than 0.075419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9200 %
Double Excitation Contribution : 17.0800 %
||T1||/||T2|| : 2.2034
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 | | 0.633609 |
| 3 2 | 1 1 | 19 | | 0.633611 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.172389 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.160716 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.172392 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.160713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.182121
Printed all double excitations greater than 0.082656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2185 %
Double Excitation Contribution : 19.7815 %
||T1||/||T2|| : 2.0138
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 | | 0.608732 |
| 3 2 | 2 1 | 20 | | 0.608815 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.186044 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.191174 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.191147 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.186069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.179130
Printed all double excitations greater than 0.088953
*******************************************************************************
--------------------------
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. 20
3 5.77307266D-01 1.76774982D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16617519
2 0.18614486
3 0.57730727
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00176775
==== 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 0.1662177261 4.5230144086
2 0.1861867192 5.0663983515
3 0.5759436910 15.6722250598
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.864404556165880
@@ 4 2 -112.844435563091636
@@ 4 3 -112.454678591284150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2803 %
Double Excitation Contribution (+/-): 0.5341 % / 3.1857 %
||T1||/||T2|| : 5.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.682741 |
| 3 2 | 1 1 | 19 | | 0.682708 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.073273 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.067052 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.073276 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.067048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196245
Printed all double excitations greater than 0.038573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3001 %
Double Excitation Contribution (+/-): 0.5806 % / 4.1194 %
||T1||/||T2|| : 4.5030
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 | | -0.679468 |
| 3 2 | 1 1 | 19 | | 0.679544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.085835 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.073362 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.085826 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.073374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8860 %
Double Excitation Contribution (+/-): 1.8161 % / 5.2978 %
||T1||/||T2|| : 3.6134
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 | | 0.658670 |
| 3 2 | 2 1 | 20 | | 0.659732 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.073920 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.097170 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.074050 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.100011 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.099844 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.097339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192755
Printed all double excitations greater than 0.053344
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 : -113.0306222823111568
Iter. 1: Coupled cluster CCSD energy : -112.7598297891703538
Iter. 2: Coupled cluster CCSD energy : -112.8814574349719777
Iter. 3: Coupled cluster CCSD energy : -112.9102043563058828
Iter. 4: Coupled cluster CCSD energy : -112.9055611771944996
Iter. 5: Coupled cluster CCSD energy : -112.9002394985554503
Iter. 6: Coupled cluster CCSD energy : -112.8983820807557095
Iter. 7: Coupled cluster CCSD energy : -112.8975223532536489
Iter. 8: Coupled cluster CCSD energy : -112.8973934895985280
Iter. 9: Coupled cluster CCSD energy : -112.8973480265400298
Iter. 10: Coupled cluster CCSD energy : -112.8973734452481636
Iter. 11: Coupled cluster CCSD energy : -112.8973550540477504
Iter. 12: Coupled cluster CCSD energy : -112.8973530700556864
Iter. 13: Coupled cluster CCSD energy : -112.8973525314671349
Iter. 14: Coupled cluster CCSD energy : -112.8973525405274643
CCSD energy converged to within 0.10D-07 is -112.897352540527
Final 2-norm of the CC vector function: 7.72747670D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4730919466
Total RSTAR energy: -113.0306222823
Total CCSD energy: -112.8973525405
+--------------------------------------------+
! 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 0.1051769033 2.8620091262
2 0.1996642762 5.4331413337
3 0.4659151817 12.6781970186
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.792175637207791
@@ 1 2 -112.697688264290107
@@ 1 3 -112.431437358822620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3454 %
Double Excitation Contribution : 9.6546 %
||T1||/||T2|| : 3.0590
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 | | 0.663429 |
| 3 3 | 1 1 | 97 | | -0.663429 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.069654 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.069654 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.154742 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.154742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.190100
Printed all double excitations greater than 0.062144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2997 %
Double Excitation Contribution : 9.7003 %
||T1||/||T2|| : 3.0511
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 | | -0.411693 |
| 2 2 | 1 1 | 82 | | 0.585140 |
| 3 3 | 1 1 | 97 | | 0.585140 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.130977 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.140811 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.130977 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.076487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.190052
Printed all double excitations greater than 0.062291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1043 %
Double Excitation Contribution : 18.8957 %
||T1||/||T2|| : 2.0718
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 | | -0.378253 |
| 1 1 | 1 3 | 55 | | 0.657073 |
| 1 1 | 2 3 | 56 | | 0.205804 |
| 2 2 | 1 1 | 82 | | 0.269912 |
| 3 3 | 1 1 | 97 | | 0.269912 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.090068 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | -0.125479 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.125479 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.090417 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.090417 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | 6697 | -0.099307 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.106636 |
| 1 2 2 1 | 1 1 1 2 | 46 16 | 7267 | -0.104359 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | 9778 | -0.099307 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.106636 |
| 1 3 3 1 | 1 1 1 2 | 52 16 | 10639 | -0.104359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.180116
Printed all double excitations greater than 0.086938
--------------------------
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 0.0598696747 1.6291367209
2 0.0842213609 2.2917798110
3 0.2514864717 6.8432950051
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.837482865823745
@@ 1 2 -112.813131179594109
@@ 1 3 -112.645866068823480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9361 %
Double Excitation Contribution (+/-): 1.0673 % / 0.9966 %
||T1||/||T2|| : 6.8885
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 | | 0.686148 |
| 3 3 | 1 1 | 97 | | 0.686148 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.036114 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.038866 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.036114 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.038866 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.072867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3968 %
Double Excitation Contribution (+/-): 0.3373 % / 2.2659 %
||T1||/||T2|| : 6.1168
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 | | 0.688473 |
| 3 3 | 1 1 | 97 | | -0.688473 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.041913 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.041913 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.104339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197380
Printed all double excitations greater than 0.032269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5606 %
Double Excitation Contribution (+/-): 0.2844 % / 1.1551 %
||T1||/||T2|| : 8.2747
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 | | 0.927526 |
| 1 1 | 3 3 | 57 | | 0.300579 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.024856 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.035741 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.024250 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.024856 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.035741 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.024250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023995
*******************************************************************************
--------------------------
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 0.1486042065 4.0437261582
2 0.2679486326 7.2912531890
3 0.3899404468 10.6108193157
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.748748334029585
@@ 2 2 -112.629403907973696
@@ 2 3 -112.507412093769233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6295 %
Double Excitation Contribution : 8.3705 %
||T1||/||T2|| : 3.3086
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 | | 0.940140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.082248 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.065121 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.151036 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.086822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.191447
Printed all double excitations greater than 0.057864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3085 %
Double Excitation Contribution : 9.6915 %
||T1||/||T2|| : 3.0526
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 | | 0.908516 |
| 1 2 | 3 1 | 48 | | 0.246942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.186856 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.104790 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.086529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.190062
Printed all double excitations greater than 0.062262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9235 %
Double Excitation Contribution : 52.0765 %
||T1||/||T2|| : 0.9593
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 | | -0.662854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.304488 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.404371 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.164221 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.294393 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | 11248 | -0.230665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.138454
Printed all double excitations greater than 0.144328
*******************************************************************************
--------------------------
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 0.1092088992 2.9717253161
2 0.2289920487 6.2311906187
3 0.2992402730 8.1427420393
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.788143641298277
@@ 2 2 -112.668360491810247
@@ 2 3 -112.598112267540685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2268 %
Double Excitation Contribution (+/-): 0.2713 % / 1.5019 %
||T1||/||T2|| : 7.4429
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 | | 0.957575 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.032126 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.058267 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.038727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6621 %
Double Excitation Contribution (+/-): 0.2388 % / 2.0991 %
||T1||/||T2|| : 6.4633
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 | | 0.931020 |
| 1 2 | 3 1 | 48 | | 0.263400 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.088650 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.031562 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.058599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197648
Printed all double excitations greater than 0.030580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4619 %
Double Excitation Contribution (+/-): 0.5038 % / 7.0343 %
||T1||/||T2|| : 3.5023
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 | | -0.910143 |
| 2 1 | 2 2 | 17 | | 0.198278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.070811 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.088482 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.058163 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.102155 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.121032 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.122015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.192314
Printed all double excitations greater than 0.054911
*******************************************************************************
--------------------------
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 0.1486042065 4.0437261582
2 0.2679486326 7.2912531890
3 0.3899404468 10.6108193157
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.748748334029600
@@ 3 2 -112.629403907973696
@@ 3 3 -112.507412093769247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6295 %
Double Excitation Contribution : 8.3705 %
||T1||/||T2|| : 3.3086
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 | | 0.940140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.082248 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.065121 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.086822 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.151036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.191447
Printed all double excitations greater than 0.057864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3085 %
Double Excitation Contribution : 9.6915 %
||T1||/||T2|| : 3.0526
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 | | 0.908516 |
| 1 3 | 3 1 | 54 | | 0.246942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.086529 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.104790 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.186856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.190062
Printed all double excitations greater than 0.062262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9235 %
Double Excitation Contribution : 52.0765 %
||T1||/||T2|| : 0.9593
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 | | -0.662854 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.304488 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.164221 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.404371 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.230665 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.294393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.138454
Printed all double excitations greater than 0.144328
*******************************************************************************
--------------------------
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 0.1092088992 2.9717253161
2 0.2289920487 6.2311906187
3 0.2992402730 8.1427420393
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.788143641298291
@@ 3 2 -112.668360491810233
@@ 3 3 -112.598112267540699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2268 %
Double Excitation Contribution (+/-): 0.2713 % / 1.5019 %
||T1||/||T2|| : 7.4429
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 | | 0.957575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.032126 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.038727 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.058267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6621 %
Double Excitation Contribution (+/-): 0.2388 % / 2.0991 %
||T1||/||T2|| : 6.4633
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 | | 0.931020 |
| 1 3 | 3 1 | 54 | | 0.263400 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.058599 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.088650 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.031562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197648
Printed all double excitations greater than 0.030580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4619 %
Double Excitation Contribution (+/-): 0.5038 % / 7.0343 %
||T1||/||T2|| : 3.5023
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 | | -0.910143 |
| 3 1 | 2 2 | 17 | | 0.198278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.058163 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.088482 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.070811 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.102155 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.122015 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.121032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.192314
Printed all double excitations greater than 0.054911
*******************************************************************************
--------------------------
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 0.1024113418 2.7867543685
2 0.1051758045 2.8619792259
3 0.4628151800 12.5938416821
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.794941198753151
@@ 4 2 -112.792176736025823
@@ 4 3 -112.434537360492854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0880 %
Double Excitation Contribution : 10.9120 %
||T1||/||T2|| : 2.8573
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 | | -0.658857 |
| 3 2 | 1 1 | 19 | | 0.658859 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.128401 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.128401 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.128401 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.128401 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.072352 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.072353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.188773
Printed all double excitations greater than 0.066067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0009 %
Double Excitation Contribution : 13.9991 %
||T1||/||T2|| : 2.4786
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 | | 0.647280 |
| 3 2 | 1 1 | 19 | | 0.647281 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.157901 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.144046 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.157901 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.144046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.185473
Printed all double excitations greater than 0.074831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9193 %
Double Excitation Contribution : 99.0807 %
||T1||/||T2|| : 0.0963
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 | | -0.091275 |
| 4 1 | 4 3 | 16 | | 0.019573 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.246616 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.246616 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.877914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.019176
Printed all double excitations greater than 0.199079
*******************************************************************************
--------------------------
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 0.0842165441 2.2916487375
2 0.0971401319 2.6433174506
3 0.4184474242 11.3865336322
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.813135996459707
@@ 4 2 -112.800212408654588
@@ 4 3 -112.478905116303068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3966 %
Double Excitation Contribution (+/-): 0.3373 % / 2.2661 %
||T1||/||T2|| : 6.1165
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 | | 0.688478 |
| 3 2 | 1 1 | 19 | | 0.688464 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.058187 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.046153 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.058189 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.046151 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.041919 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.041919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6024 %
Double Excitation Contribution (+/-): 0.3026 % / 3.0950 %
||T1||/||T2|| : 5.3322
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 | | -0.686197 |
| 3 2 | 1 1 | 19 | | 0.686187 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.074407 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.054758 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.074408 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.054758 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.040205 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.040204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196573
Printed all double excitations greater than 0.036865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0185 %
Double Excitation Contribution (+/-): 6.6396 % / 93.3419 %
||T1||/||T2|| : 0.0136
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 | | -0.003254 |
| 2 3 | 2 1 | 35 | | 0.007544 |
| 2 3 | 3 1 | 36 | | 0.004013 |
| 3 2 | 1 1 | 19 | | 0.003249 |
| 3 2 | 2 1 | 20 | | -0.007539 |
| 3 2 | 3 1 | 21 | | -0.004024 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.260809 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.238438 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.260849 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.838822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.002718
Printed all double excitations greater than 0.199982
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 : -112.8973525405274643
Iter. 1: Coupled cluster CC3 energy : -112.9767510198824709
Iter. 2: Coupled cluster CC3 energy : -112.9679128520643587
Iter. 3: Coupled cluster CC3 energy : -112.9837556605348254
Iter. 4: Coupled cluster CC3 energy : -112.9923840204554324
Iter. 5: Coupled cluster CC3 energy : -112.9915937875556011
Iter. 6: Coupled cluster CC3 energy : -112.9919153374308962
Iter. 7: Coupled cluster CC3 energy : -112.9919962637468984
Iter. 8: Coupled cluster CC3 energy : -112.9920318528795349
Iter. 9: Coupled cluster CC3 energy : -112.9920229398797744
Iter. 10: Coupled cluster CC3 energy : -112.9920258717746009
Iter. 11: Coupled cluster CC3 energy : -112.9920260714414439
Iter. 12: Coupled cluster CC3 energy : -112.9920297875931681
Iter. 13: Coupled cluster CC3 energy : -112.9920314756141977
Iter. 14: Coupled cluster CC3 energy : -112.9920322012693248
Iter. 15: Coupled cluster CC3 energy : -112.9920322784055315
Iter. 16: Coupled cluster CC3 energy : -112.9920322654886462
Iter. 17: Coupled cluster CC3 energy : -112.9920322710209746
CC3 energy converged to within 0.10D-07 is -112.992032271021
Final 2-norm of the CC vector function: 5.34931965D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4730919466
Total RSTAR energy: -112.8973525405
Total CC3 energy: -112.9920322710
+--------------------------------------------+
! 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
2 1.78062074D-01 2.77720137D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.78062074D-01-2.77720137D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14053769
2 0.17806207
3 0.17806207
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02777201
3 -0.02777201
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.64997118D-01 3.13061057D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.64997118D-01-3.13061057D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14008985
2 0.16499712
3 0.16499712
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03130611
3 -0.03130611
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59551588D-01 3.38643386D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59551588D-01-3.38643386D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14047140
2 0.15955159
3 0.15955159
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03386434
3 -0.03386434
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59087025D-01 3.24897579D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59087025D-01-3.24897579D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050647
2 0.15908702
3 0.15908702
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03248976
3 -0.03248976
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59299480D-01 3.17497483D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59299480D-01-3.17497483D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052438
2 0.15929948
3 0.15929948
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03174975
3 -0.03174975
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59287253D-01 3.14706446D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59287253D-01-3.14706446D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14051536
2 0.15928725
3 0.15928725
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03147064
3 -0.03147064
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59325692D-01 3.13719323D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59325692D-01-3.13719323D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15932569
3 0.15932569
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03137193
3 -0.03137193
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59329765D-01 3.13692617D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59329765D-01-3.13692617D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15932976
3 0.15932976
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03136926
3 -0.03136926
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59346683D-01 3.13564826D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59346683D-01-3.13564826D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15934668
3 0.15934668
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03135648
3 -0.03135648
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59363771D-01 3.13559137D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59363771D-01-3.13559137D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15936377
3 0.15936377
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03135591
3 -0.03135591
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59345115D-01 3.13646562D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59345115D-01-3.13646562D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15934512
3 0.15934512
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03136466
3 -0.03136466
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59393691D-01 3.13811426D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59393691D-01-3.13811426D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15939369
3 0.15939369
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03138114
3 -0.03138114
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59416810D-01 3.13853785D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59416810D-01-3.13853785D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15941681
3 0.15941681
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03138538
3 -0.03138538
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59408107D-01 3.13850147D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59408107D-01-3.13850147D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15940811
3 0.15940811
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03138501
3 -0.03138501
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59439855D-01 3.13876605D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59439855D-01-3.13876605D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15943985
3 0.15943985
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03138766
3 -0.03138766
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59457847D-01 3.13884031D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59457847D-01-3.13884031D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15945785
3 0.15945785
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03138840
3 -0.03138840
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59429276D-01 3.13796598D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59429276D-01-3.13796598D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15942928
3 0.15942928
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03137966
3 -0.03137966
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59361859D-01 3.13205913D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59361859D-01-3.13205913D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15936186
3 0.15936186
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03132059
3 -0.03132059
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59357506D-01 3.13302623D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59357506D-01-3.13302623D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15935751
3 0.15935751
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03133026
3 -0.03133026
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59353921D-01 3.13284853D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59353921D-01-3.13284853D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15935392
3 0.15935392
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03132849
3 -0.03132849
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59351874D-01 3.13273781D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59351874D-01-3.13273781D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15935187
3 0.15935187
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03132738
3 -0.03132738
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59354088D-01 3.13269522D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59354088D-01-3.13269522D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15935409
3 0.15935409
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03132695
3 -0.03132695
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59346212D-01 3.13225969D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59346212D-01-3.13225969D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15934621
3 0.15934621
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03132260
3 -0.03132260
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59340522D-01 3.13116136D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59340522D-01-3.13116136D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15934052
3 0.15934052
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03131161
3 -0.03131161
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59344299D-01 3.13136959D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59344299D-01-3.13136959D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15934430
3 0.15934430
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03131370
3 -0.03131370
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59341289D-01 3.13140728D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59341289D-01-3.13140728D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15934129
3 0.15934129
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03131407
3 -0.03131407
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59340831D-01 3.13171269D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59340831D-01-3.13171269D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15934083
3 0.15934083
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03131713
3 -0.03131713
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59339124D-01 3.13215068D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59339124D-01-3.13215068D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15933912
3 0.15933912
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03132151
3 -0.03132151
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59335123D-01 3.13248269D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59335123D-01-3.13248269D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15933512
3 0.15933512
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03132483
3 -0.03132483
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59332683D-01 3.13265155D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59332683D-01-3.13265155D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15933268
3 0.15933268
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03132652
3 -0.03132652
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59336538D-01 3.13231315D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59336538D-01-3.13231315D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15933654
3 0.15933654
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03132313
3 -0.03132313
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59346568D-01 3.13213427D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59346568D-01-3.13213427D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15934657
3 0.15934657
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03132134
3 -0.03132134
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59377985D-01 3.13224722D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59377985D-01-3.13224722D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15937798
3 0.15937798
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03132247
3 -0.03132247
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59402359D-01 3.13203083D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59402359D-01-3.13203083D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15940236
3 0.15940236
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03132031
3 -0.03132031
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59390737D-01 3.13235084D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59390737D-01-3.13235084D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15939074
3 0.15939074
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03132351
3 -0.03132351
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59372370D-01 3.13220953D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59372370D-01-3.13220953D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15937237
3 0.15937237
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03132210
3 -0.03132210
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59359587D-01 3.13165559D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59359587D-01-3.13165559D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14050644
2 0.15935959
3 0.15935959
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03131656
3 -0.03131656
==== 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 15:32:24 2019
Host name : nazare063.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 52 minutes 41 seconds
Total wall time used in DALTON: 5 minutes 18 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