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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:54:04 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 0.63 seconds
Total CPU time used in HERMIT: 0.66 seconds
Total wall time used in HERMIT: 0.16 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 14:54:05 2019
Host name : nazare079.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
-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 0.22 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 : 0.418 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 14:54:05 2019
Host name : nazare079.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 : 0.47 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 14:54:05 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -112.9280456016429071
Iter. 1: Coupled cluster CC2 energy : -112.9201095936930415
Iter. 2: Coupled cluster CC2 energy : -112.9653660912862847
Iter. 3: Coupled cluster CC2 energy : -113.0374963774419967
Iter. 4: Coupled cluster CC2 energy : -113.0647644791915241
Iter. 5: Coupled cluster CC2 energy : -113.0365802093114809
Iter. 6: Coupled cluster CC2 energy : -113.0547641037212685
Iter. 7: Coupled cluster CC2 energy : -113.0545950386521952
Iter. 8: Coupled cluster CC2 energy : -113.0569727354082374
Iter. 9: Coupled cluster CC2 energy : -113.0566655905453644
Iter. 10: Coupled cluster CC2 energy : -113.0566174787498568
Iter. 11: Coupled cluster CC2 energy : -113.0564888122739262
Iter. 12: Coupled cluster CC2 energy : -113.0563913974606720
Iter. 13: Coupled cluster CC2 energy : -113.0563951293610216
Iter. 14: Coupled cluster CC2 energy : -113.0563856625437182
Iter. 15: Coupled cluster CC2 energy : -113.0563842285218215
Iter. 16: Coupled cluster CC2 energy : -113.0563838995822579
Iter. 17: Coupled cluster CC2 energy : -113.0563837354963113
Iter. 18: Coupled cluster CC2 energy : -113.0563838552356941
Iter. 19: Coupled cluster CC2 energy : -113.0563837825460922
Iter. 20: Coupled cluster CC2 energy : -113.0563837877923845
CC2 energy converged to within 0.10D-07 is -113.056383787792
Final 2-norm of the CC vector function: 1.94065118D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4730919466
Total MP2 energy: -112.9280456016
Total CC2 energy: -113.0563837878
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1963210465 5.3421674237
2 0.2008369194 5.4650505765
3 0.4267113866 11.6114074865
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.860062741331589
@@ 1 2 -112.855546868424582
@@ 1 3 -112.629672401231460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0830 %
Double Excitation Contribution : 19.9170 %
||T1||/||T2|| : 2.0052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.184106 |
| 2 2 | 1 1 | 136 | | 0.603050 |
| 3 3 | 1 1 | 151 | | 0.603050 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.166420 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.279631 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.166420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.178978
Printed all double excitations greater than 0.089257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2437 %
Double Excitation Contribution : 11.7563 %
||T1||/||T2|| : 2.7397
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 | 136 | | 0.653527 |
| 3 3 | 1 1 | 151 | | -0.653527 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.069173 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.069173 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.171810 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.085061 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.171810 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.085061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.187876
Printed all double excitations greater than 0.068575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8232 %
Double Excitation Contribution : 12.1768 %
||T1||/||T2|| : 2.6856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | -0.298083 |
| 1 1 | 1 5 | 109 | | 0.840945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.104891 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.149730 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | -0.149730 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.111630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.187428
Printed all double excitations greater than 0.069791
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1391162698 3.7855462665
2 0.1662799685 4.5247081100
3 0.3101371907 8.4392622547
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.917267518026009
@@ 1 2 -112.890103819265278
@@ 1 3 -112.746246597064513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9647 %
Double Excitation Contribution (+/-): 2.2241 % / 0.8112 %
||T1||/||T2|| : 5.6520
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 | 136 | | 0.682211 |
| 3 3 | 1 1 | 151 | | 0.682211 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.120450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.034844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2771 %
Double Excitation Contribution (+/-): 0.5347 % / 3.1883 %
||T1||/||T2|| : 5.0853
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 | 136 | | 0.682606 |
| 3 3 | 1 1 | 151 | | -0.682606 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.140323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5678 %
Double Excitation Contribution (+/-): 0.8388 % / 1.5934 %
||T1||/||T2|| : 6.3337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | -0.198306 |
| 1 1 | 1 5 | 109 | | 0.914906 |
| 1 1 | 3 5 | 111 | | 0.249239 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | -0.048491 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.061121 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | -0.048491 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.061121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197553
Printed all double excitations greater than 0.031191
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 77
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2164820858 5.8907772103
2 0.3639701280 9.9041309946
3 0.4295892307 11.6897176091
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.839901702028968
@@ 2 2 -112.692413659769784
@@ 2 3 -112.626794557089710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5974 %
Double Excitation Contribution : 10.4026 %
||T1||/||T2|| : 2.9348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.928712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.145523 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.122903 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.087725 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.084899 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.099335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.189312
Printed all double excitations greater than 0.064506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8415 %
Double Excitation Contribution : 9.1585 %
||T1||/||T2|| : 3.1494
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 | 76 | | 0.925982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.071384 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.170454 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.138319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.190622
Printed all double excitations greater than 0.060526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3449 %
Double Excitation Contribution : 23.6551 %
||T1||/||T2|| : 1.7965
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 | 76 | | -0.249706 |
| 2 1 | 1 4 | 46 | | -0.790211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 21 1 2 | 10 48 | 5086 | 0.099183 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.132247 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.118097 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.222877 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.264116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.174751
Printed all double excitations greater than 0.097273
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 77
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1769173788 4.8141667673
2 0.3223181265 8.7707223783
3 0.3465072837 9.4289428277
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.879466409017240
@@ 2 2 -112.734065661282486
@@ 2 3 -112.709876504115101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3550 %
Double Excitation Contribution (+/-): 0.7563 % / 1.8887 %
||T1||/||T2|| : 6.0669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.235479 |
| 2 1 | 1 5 | 61 | | 0.938986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.047814 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.048817 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.063777 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.036086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.032527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0196 %
Double Excitation Contribution (+/-): 0.7051 % / 2.2753 %
||T1||/||T2|| : 5.7055
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 | 76 | | 0.864770 |
| 1 2 | 3 1 | 78 | | 0.200933 |
| 2 1 | 1 4 | 46 | | 0.398470 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.041793 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.040875 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.076504 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.053383 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.059982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1064 %
Double Excitation Contribution (+/-): 0.9553 % / 2.9383 %
||T1||/||T2|| : 4.9682
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 | 76 | | 0.743680 |
| 2 1 | 1 4 | 46 | | -0.569177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.046216 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.059781 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.074971 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.054681 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.053183 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.044783 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.051707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.196068
Printed all double excitations greater than 0.039464
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2164820858 5.8907772103
2 0.3639701280 9.9041309946
3 0.4295892307 11.6897176091
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.839901702028968
@@ 3 2 -112.692413659769784
@@ 3 3 -112.626794557089710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5974 %
Double Excitation Contribution : 10.4026 %
||T1||/||T2|| : 2.9348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.928712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.122903 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.145523 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.099335 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.084899 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.087725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.189312
Printed all double excitations greater than 0.064506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8415 %
Double Excitation Contribution : 9.1585 %
||T1||/||T2|| : 3.1494
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 | 82 | | 0.925982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.138319 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.170454 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.071384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.190622
Printed all double excitations greater than 0.060526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3449 %
Double Excitation Contribution : 23.6551 %
||T1||/||T2|| : 1.7965
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 | 82 | | -0.249706 |
| 3 1 | 1 4 | 46 | | -0.790211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 21 2 2 | 25 48 | 5101 | 0.099183 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.132247 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.118097 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.264116 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.222877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.174751
Printed all double excitations greater than 0.097273
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1769173788 4.8141667673
2 0.3223181265 8.7707223783
3 0.3465072837 9.4289428277
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.879466409017240
@@ 3 2 -112.734065661282486
@@ 3 3 -112.709876504115101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3550 %
Double Excitation Contribution (+/-): 0.7563 % / 1.8887 %
||T1||/||T2|| : 6.0669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.235479 |
| 3 1 | 1 5 | 61 | | 0.938986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.063777 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.047814 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.036086 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.048817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.032527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0196 %
Double Excitation Contribution (+/-): 0.7051 % / 2.2753 %
||T1||/||T2|| : 5.7055
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 | 82 | | 0.864770 |
| 1 3 | 3 1 | 84 | | 0.200933 |
| 3 1 | 1 4 | 46 | | 0.398470 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.040875 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.059982 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.076504 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.041793 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.053383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1064 %
Double Excitation Contribution (+/-): 0.9553 % / 2.9383 %
||T1||/||T2|| : 4.9682
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 | 82 | | 0.743680 |
| 3 1 | 1 4 | 46 | | -0.569177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.046216 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.054681 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.051707 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.053183 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.074971 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.059781 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.044783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.196068
Printed all double excitations greater than 0.039464
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1881394302 5.1195343190
2 0.2008381981 5.4650853728
3 0.5738570502 15.6154446735
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.868244357636016
@@ 4 2 -112.855545589682322
@@ 4 3 -112.482526737630565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7709 %
Double Excitation Contribution : 14.2291 %
||T1||/||T2|| : 2.4552
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 | 46 | | -0.644404 |
| 3 2 | 1 1 | 31 | | 0.644512 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.151617 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.151581 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.151592 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.151607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.185225
Printed all double excitations greater than 0.075443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9085 %
Double Excitation Contribution : 17.0915 %
||T1||/||T2|| : 2.2025
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 | 46 | | 0.633461 |
| 3 2 | 1 1 | 31 | | 0.633465 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.160694 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.160696 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.172375 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.172372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.182108
Printed all double excitations greater than 0.082684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2068 %
Double Excitation Contribution : 19.7932 %
||T1||/||T2|| : 2.0130
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 | 47 | | 0.608508 |
| 3 2 | 2 1 | 32 | | 0.608614 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.191199 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.191234 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.186135 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.186103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.179116
Printed all double excitations greater than 0.088979
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
3 5.77541370D-01 1.90992782D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16624111
2 0.18621261
3 0.57754137
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00190993
==== 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 0.1662836652 4.5248087025
2 0.1862526603 5.0681926984
3 0.5761563106 15.6780107324
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.890100122558181
@@ 4 2 -112.870131127533355
@@ 4 3 -112.480227477205432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2775 %
Double Excitation Contribution (+/-): 0.5346 % / 3.1878 %
||T1||/||T2|| : 5.0857
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 | 46 | | 0.682616 |
| 3 2 | 1 1 | 31 | | 0.682595 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.067037 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.067043 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.073269 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.073267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2966 %
Double Excitation Contribution (+/-): 0.5811 % / 4.1222 %
||T1||/||T2|| : 4.5013
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 | 46 | | -0.679378 |
| 3 2 | 1 1 | 31 | | 0.679382 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.073358 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.073354 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.085822 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.085818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8803 %
Double Excitation Contribution (+/-): 1.8175 % / 5.3022 %
||T1||/||T2|| : 3.6119
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 | 47 | | 0.658593 |
| 3 2 | 2 1 | 32 | | 0.659459 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.074074 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.099898 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.100036 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.097367 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.073966 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.097228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.192749
Printed all double excitations greater than 0.053365
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.0563837877923845
Iter. 1: Coupled cluster CCSD energy : -112.7840286076537524
Iter. 2: Coupled cluster CCSD energy : -112.9067238910392064
Iter. 3: Coupled cluster CCSD energy : -112.9355524984558059
Iter. 4: Coupled cluster CCSD energy : -112.9308275555169558
Iter. 5: Coupled cluster CCSD energy : -112.9254154572644069
Iter. 6: Coupled cluster CCSD energy : -112.9235558100589003
Iter. 7: Coupled cluster CCSD energy : -112.9226928622140349
Iter. 8: Coupled cluster CCSD energy : -112.9225673688626586
Iter. 9: Coupled cluster CCSD energy : -112.9225248618961359
Iter. 10: Coupled cluster CCSD energy : -112.9225479063504167
Iter. 11: Coupled cluster CCSD energy : -112.9225294822659578
Iter. 12: Coupled cluster CCSD energy : -112.9225284693787046
Iter. 13: Coupled cluster CCSD energy : -112.9225279216330904
Iter. 14: Coupled cluster CCSD energy : -112.9225278861667761
Iter. 15: Coupled cluster CCSD energy : -112.9225282452825923
Iter. 16: Coupled cluster CCSD energy : -112.9225286353583186
Iter. 17: Coupled cluster CCSD energy : -112.9225285871019224
Iter. 18: Coupled cluster CCSD energy : -112.9225286445771985
Iter. 19: Coupled cluster CCSD energy : -112.9225286407663589
CCSD energy converged to within 0.10D-07 is -112.922528640766
Final 2-norm of the CC vector function: 1.94579547D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4730919466
Total RSTAR energy: -113.0563837878
Total CCSD energy: -112.9225286408
+--------------------------------------------+
! 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: 27462
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 0.1051288070 2.8607003583
2 0.1996050486 5.4315296678
3 0.4660802378 12.6826884232
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.817399833785061
@@ 1 2 -112.722923592163525
@@ 1 3 -112.456448402974871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3941 %
Double Excitation Contribution : 9.6059 %
||T1||/||T2|| : 3.0676
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 | 136 | | 0.663522 |
| 3 3 | 1 1 | 151 | | -0.663522 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.069462 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.069462 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.154318 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.154318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.190152
Printed all double excitations greater than 0.061987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3549 %
Double Excitation Contribution : 9.6451 %
||T1||/||T2|| : 3.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | -0.411926 |
| 2 2 | 1 1 | 136 | | 0.585146 |
| 3 3 | 1 1 | 151 | | 0.585146 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.130537 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.140512 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.130537 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.076002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.190110
Printed all double excitations greater than 0.062113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0400 %
Double Excitation Contribution : 17.9600 %
||T1||/||T2|| : 2.1373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | -0.387940 |
| 1 1 | 1 5 | 109 | | 0.658484 |
| 1 1 | 2 5 | 110 | | 0.200110 |
| 2 2 | 1 1 | 136 | | 0.271499 |
| 3 3 | 1 1 | 151 | | 0.271499 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.091093 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.125567 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | -0.125567 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.089659 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.089659 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | 15571 | -0.091874 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.093005 |
| 1 2 2 1 | 1 1 1 4 | 76 46 | 16591 | -0.104218 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | 21457 | -0.091874 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.093005 |
| 1 3 3 1 | 1 1 1 4 | 82 46 | 22948 | -0.104218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.181152
Printed all double excitations greater than 0.084758
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.0596601205 1.6234344609
2 0.0840466114 2.2870246340
3 0.2511456967 6.8340220444
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.862868520268961
@@ 1 2 -112.838482029378298
@@ 1 3 -112.671382944110590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9448 %
Double Excitation Contribution (+/-): 1.0638 % / 0.9914 %
||T1||/||T2|| : 6.9034
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 | 136 | | 0.686078 |
| 3 3 | 1 1 | 151 | | 0.686078 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.035972 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.038718 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.035972 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.038718 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.072751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4086 %
Double Excitation Contribution (+/-): 0.3368 % / 2.2546 %
||T1||/||T2|| : 6.1310
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 | 136 | | 0.688425 |
| 3 3 | 1 1 | 151 | | -0.688425 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.041754 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.041754 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.104075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5708 %
Double Excitation Contribution (+/-): 0.2840 % / 1.1452 %
||T1||/||T2|| : 8.3047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.927104 |
| 1 1 | 3 5 | 111 | | 0.301699 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | -0.024791 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.035648 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.024060 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | -0.024791 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.035648 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.024060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023910
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.1484049604 4.0383043957
2 0.2678576205 7.2887766247
3 0.3901657049 10.6169489008
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.774123680381379
@@ 2 2 -112.654671020277391
@@ 2 3 -112.532362935895108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6959 %
Double Excitation Contribution : 8.3041 %
||T1||/||T2|| : 3.3230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.940336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.064799 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.086415 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.081873 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.150109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.191516
Printed all double excitations greater than 0.057634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3917 %
Double Excitation Contribution : 9.6083 %
||T1||/||T2|| : 3.0672
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 | 76 | | 0.908574 |
| 1 2 | 3 1 | 78 | | 0.248085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.086120 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.185993 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.104428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.2953 %
Double Excitation Contribution : 50.7047 %
||T1||/||T2|| : 0.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.673106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.299955 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.163261 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.399075 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.288297 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | 22726 | -0.226856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.140421
Printed all double excitations greater than 0.142415
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1088923375 2.9631112320
2 0.2288306304 6.2267982040
3 0.2987829283 8.1302970576
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.813636303309991
@@ 2 2 -112.693698010321839
@@ 2 3 -112.623745712456810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2398 %
Double Excitation Contribution (+/-): 0.2708 % / 1.4895 %
||T1||/||T2|| : 7.4706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.957279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.032051 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.038519 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.057919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.026535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6799 %
Double Excitation Contribution (+/-): 0.2388 % / 2.0812 %
||T1||/||T2|| : 6.4886
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 | 76 | | 0.930561 |
| 1 2 | 3 1 | 78 | | 0.264458 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.088217 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.031514 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.058332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7730 %
Double Excitation Contribution (+/-): 0.4853 % / 6.7417 %
||T1||/||T2|| : 3.5829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.911196 |
| 2 1 | 2 4 | 47 | | 0.199208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.069050 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.056911 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.087399 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.100846 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.117027 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.118722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.192637
Printed all double excitations greater than 0.053766
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.1484049604 4.0383043957
2 0.2678576205 7.2887766247
3 0.3901657049 10.6169489008
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.774123680381379
@@ 3 2 -112.654671020277377
@@ 3 3 -112.532362935895108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6959 %
Double Excitation Contribution : 8.3041 %
||T1||/||T2|| : 3.3230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.940336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.064799 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.150109 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.081873 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.086415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.191516
Printed all double excitations greater than 0.057634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3917 %
Double Excitation Contribution : 9.6083 %
||T1||/||T2|| : 3.0672
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 | 82 | | 0.908574 |
| 1 3 | 3 1 | 84 | | 0.248085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.104428 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.185993 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.086120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.2953 %
Double Excitation Contribution : 50.7047 %
||T1||/||T2|| : 0.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.673106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.299955 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.399075 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.163261 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.288297 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.226856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.140421
Printed all double excitations greater than 0.142415
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1088923375 2.9631112320
2 0.2288306304 6.2267982040
3 0.2987829283 8.1302970576
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.813636303309991
@@ 3 2 -112.693698010321825
@@ 3 3 -112.623745712456810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2398 %
Double Excitation Contribution (+/-): 0.2708 % / 1.4895 %
||T1||/||T2|| : 7.4706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.957279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.032051 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.057919 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.038519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.026535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6799 %
Double Excitation Contribution (+/-): 0.2388 % / 2.0812 %
||T1||/||T2|| : 6.4886
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 | 82 | | 0.930561 |
| 1 3 | 3 1 | 84 | | 0.264458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.058332 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.088217 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.031514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7730 %
Double Excitation Contribution (+/-): 0.4853 % / 6.7417 %
||T1||/||T2|| : 3.5829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.911196 |
| 3 1 | 2 4 | 47 | | 0.199208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.056911 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.069050 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.087399 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.100846 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.117027 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.118722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.192637
Printed all double excitations greater than 0.053766
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.1022778015 2.7831205523
2 0.1051277819 2.8606724643
3 0.4652029920 12.6588173503
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.820250839282423
@@ 4 2 -112.817400858871366
@@ 4 3 -112.457325648788057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1403 %
Double Excitation Contribution : 10.8597 %
||T1||/||T2|| : 2.8650
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 | 46 | | -0.658963 |
| 3 2 | 1 1 | 31 | | 0.658965 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.072142 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.128038 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.128037 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.128037 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.072142 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.128038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.188828
Printed all double excitations greater than 0.065908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0711 %
Double Excitation Contribution : 13.9289 %
||T1||/||T2|| : 2.4858
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 | 46 | | 0.647461 |
| 3 2 | 1 1 | 31 | | 0.647461 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.143662 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.143662 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.157499 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.157499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.185549
Printed all double excitations greater than 0.074643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9240 %
Double Excitation Contribution : 99.0760 %
||T1||/||T2|| : 0.0966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | -0.091524 |
| 4 1 | 4 5 | 28 | | 0.019530 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.247067 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.247067 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.877697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.019225
Printed all double excitations greater than 0.199074
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.0840418095 2.2868939673
2 0.0970446580 2.6407194743
3 0.4209526239 11.4547035841
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.838486831291391
@@ 4 2 -112.825483982769953
@@ 4 3 -112.501576016830128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4083 %
Double Excitation Contribution (+/-): 0.3368 % / 2.2549 %
||T1||/||T2|| : 6.1307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.688421 |
| 3 2 | 1 1 | 31 | | 0.688424 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.041762 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.046051 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.046052 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.058025 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.041760 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.058024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6196 %
Double Excitation Contribution (+/-): 0.3023 % / 3.0780 %
||T1||/||T2|| : 5.3463
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 | 46 | | -0.686168 |
| 3 2 | 1 1 | 31 | | 0.686157 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.040055 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.054636 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.054635 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.074208 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.040056 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.074207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196591
Printed all double excitations greater than 0.036772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0184 %
Double Excitation Contribution (+/-): 6.5990 % / 93.3826 %
||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 | 46 | | -0.003094 |
| 2 3 | 2 1 | 47 | | 0.007580 |
| 2 3 | 3 1 | 48 | | 0.004027 |
| 3 2 | 1 1 | 31 | | 0.003085 |
| 3 2 | 2 1 | 32 | | -0.007576 |
| 3 2 | 3 1 | 33 | | -0.004039 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.261077 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.237733 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.261102 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.838929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.002712
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 : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -112.9225286407663589
Iter. 1: Coupled cluster CC3 energy : -113.0025479993925330
Iter. 2: Coupled cluster CC3 energy : -112.9936970597589436
Iter. 3: Coupled cluster CC3 energy : -113.0096951087240313
Iter. 4: Coupled cluster CC3 energy : -113.0184748048330903
Iter. 5: Coupled cluster CC3 energy : -113.0176602158318957
Iter. 6: Coupled cluster CC3 energy : -113.0179770772075614
Iter. 7: Coupled cluster CC3 energy : -113.0180677306026382
Iter. 8: Coupled cluster CC3 energy : -113.0181000168889653
Iter. 9: Coupled cluster CC3 energy : -113.0180914804353449
Iter. 10: Coupled cluster CC3 energy : -113.0180943858531606
Iter. 11: Coupled cluster CC3 energy : -113.0180947553582769
Iter. 12: Coupled cluster CC3 energy : -113.0180986687200289
Iter. 13: Coupled cluster CC3 energy : -113.0181003853004995
Iter. 14: Coupled cluster CC3 energy : -113.0181011431278932
Iter. 15: Coupled cluster CC3 energy : -113.0181012237405866
Iter. 16: Coupled cluster CC3 energy : -113.0181012081093854
Iter. 17: Coupled cluster CC3 energy : -113.0181012142672046
CC3 energy converged to within 0.10D-07 is -113.018101214267
Final 2-norm of the CC vector function: 5.60648893D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4730919466
Total RSTAR energy: -112.9225286408
Total CC3 energy: -113.0181012143
+--------------------------------------------+
! 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: 27462
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 1.77541326D-01 2.69198413D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.77541326D-01-2.69198413D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14053718
2 0.17754133
3 0.17754133
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02691984
3 -0.02691984
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.64533635D-01 3.07944587D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.64533635D-01-3.07944587D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14011198
2 0.16453363
3 0.16453363
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03079446
3 -0.03079446
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.59059390D-01 3.33098505D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.59059390D-01-3.33098505D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14049429
2 0.15905939
3 0.15905939
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03330985
3 -0.03330985
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58611165D-01 3.19484170D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58611165D-01-3.19484170D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052618
2 0.15861117
3 0.15861117
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03194842
3 -0.03194842
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58799086D-01 3.12214348D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58799086D-01-3.12214348D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14054704
2 0.15879909
3 0.15879909
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03122143
3 -0.03122143
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58783303D-01 3.09276268D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58783303D-01-3.09276268D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14053689
2 0.15878330
3 0.15878330
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03092763
3 -0.03092763
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58826494D-01 3.08245151D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58826494D-01-3.08245151D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15882649
3 0.15882649
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03082452
3 -0.03082452
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58832476D-01 3.08196853D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58832476D-01-3.08196853D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15883248
3 0.15883248
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03081969
3 -0.03081969
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58851678D-01 3.08079747D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58851678D-01-3.08079747D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15885168
3 0.15885168
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03080797
3 -0.03080797
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58868015D-01 3.08065892D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58868015D-01-3.08065892D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15886802
3 0.15886802
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03080659
3 -0.03080659
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58857128D-01 3.08173535D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58857128D-01-3.08173535D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15885713
3 0.15885713
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03081735
3 -0.03081735
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58905289D-01 3.08378051D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58905289D-01-3.08378051D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15890529
3 0.15890529
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03083781
3 -0.03083781
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58935222D-01 3.08490181D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58935222D-01-3.08490181D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15893522
3 0.15893522
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03084902
3 -0.03084902
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58927239D-01 3.08466780D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58927239D-01-3.08466780D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15892724
3 0.15892724
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03084668
3 -0.03084668
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58949206D-01 3.08466015D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58949206D-01-3.08466015D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15894921
3 0.15894921
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03084660
3 -0.03084660
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58948566D-01 3.08444004D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58948566D-01-3.08444004D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15894857
3 0.15894857
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03084440
3 -0.03084440
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58912312D-01 3.08319800D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58912312D-01-3.08319800D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15891231
3 0.15891231
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03083198
3 -0.03083198
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58850572D-01 3.07772105D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58850572D-01-3.07772105D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15885057
3 0.15885057
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03077721
3 -0.03077721
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58862730D-01 3.07881616D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58862730D-01-3.07881616D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15886273
3 0.15886273
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03078816
3 -0.03078816
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58862234D-01 3.07663291D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58862234D-01-3.07663291D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15886223
3 0.15886223
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03076633
3 -0.03076633
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58862337D-01 3.07607528D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58862337D-01-3.07607528D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15886234
3 0.15886234
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03076075
3 -0.03076075
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58870864D-01 3.07585449D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58870864D-01-3.07585449D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15887086
3 0.15887086
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03075854
3 -0.03075854
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58868703D-01 3.07550412D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58868703D-01-3.07550412D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15886870
3 0.15886870
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03075504
3 -0.03075504
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58863051D-01 3.07442382D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58863051D-01-3.07442382D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15886305
3 0.15886305
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03074424
3 -0.03074424
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58880312D-01 3.07522674D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58880312D-01-3.07522674D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15888031
3 0.15888031
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03075227
3 -0.03075227
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58879780D-01 3.07510601D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58879780D-01-3.07510601D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15887978
3 0.15887978
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03075106
3 -0.03075106
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58879444D-01 3.07505579D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58879444D-01-3.07505579D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15887944
3 0.15887944
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03075056
3 -0.03075056
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58883186D-01 3.07550004D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58883186D-01-3.07550004D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15888319
3 0.15888319
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03075500
3 -0.03075500
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58969111D-01 3.07909046D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58969111D-01-3.07909046D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15896911
3 0.15896911
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03079090
3 -0.03079090
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58956715D-01 3.07900727D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58956715D-01-3.07900727D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15895671
3 0.15895671
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03079007
3 -0.03079007
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58954456D-01 3.07936800D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58954456D-01-3.07936800D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15895446
3 0.15895446
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03079368
3 -0.03079368
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58950874D-01 3.07961819D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58950874D-01-3.07961819D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15895087
3 0.15895087
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03079618
3 -0.03079618
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58949258D-01 3.07958224D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58949258D-01-3.07958224D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15894926
3 0.15894926
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03079582
3 -0.03079582
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58948427D-01 3.07980820D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58948427D-01-3.07980820D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15894843
3 0.15894843
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03079808
3 -0.03079808
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58944061D-01 3.07966151D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58944061D-01-3.07966151D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15894406
3 0.15894406
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03079662
3 -0.03079662
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58937995D-01 3.07977455D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58937995D-01-3.07977455D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15893799
3 0.15893799
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03079775
3 -0.03079775
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.58938794D-01 3.07922182D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.58938794D-01-3.07922182D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14052797
2 0.15893879
3 0.15893879
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03079222
3 -0.03079222
==== 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 15:04:17 2019
Host name : nazare079.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 1 hour 41 minutes 33 seconds
Total wall time used in DALTON: 10 minutes 12 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