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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 14:40:59 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 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-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8283223221
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: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00348749 0.00886432 0.02956818
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.07 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 14:41:00 2019
Host name : nazare072.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.178545208 2.02D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.994719
@ MULPOP C 0.99; O -0.99;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.003105303 2.91D+00 1.75D-01 5 1 1 0
Virial theorem: -V/T = 2.025295
@ MULPOP C -0.63; O 0.63;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.413419285 5.71D-01 -4.10D-01 5 1 1 0
Virial theorem: -V/T = 2.013407
@ MULPOP C 0.17; O -0.17;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.436305953 9.74D-02 -2.29D-02 5 1 1 0
Virial theorem: -V/T = 2.009509
@ MULPOP C 0.43; O -0.43;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.439341569 8.09D-02 -3.04D-03 5 1 1 0
Virial theorem: -V/T = 2.009342
@ MULPOP C 0.45; O -0.45;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.443342548 3.43D-02 -4.00D-03 5 1 1 0
Virial theorem: -V/T = 2.009132
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 7 -112.443830762 5.45D-03 -4.88D-04 5 1 1 0
Virial theorem: -V/T = 2.008727
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 8 -112.443847235 2.37D-03 -1.65D-05 5 1 1 0
Virial theorem: -V/T = 2.008658
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 9 -112.443847746 5.45D-04 -5.12D-07 5 1 1 0
Virial theorem: -V/T = 2.008654
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 10 -112.443847778 4.86D-05 -3.19D-08 5 1 1 0
Virial theorem: -V/T = 2.008651
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 11 -112.443847778 3.02D-05 -1.97D-10 5 1 1 0
Virial theorem: -V/T = 2.008651
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 12 -112.443847779 3.99D-06 -1.24D-10 5 1 1 0
Virial theorem: -V/T = 2.008651
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 13 -112.443847779 5.46D-07 -1.31D-12 5 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -112.443847778544 5.46D-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 -20.63103182 -11.52740126 -1.24135503 -0.80317518 -0.49747206
0.19488559 0.58557562 0.62500239 1.22717836 1.30831628
1.57802010 1.85952725 2.46501982 2.97415979 3.42888724
5.81508792
2 B1 -0.47342284 -0.00526653 0.64526312 1.18676569 1.42939657
3.05563272
3 B2 -0.47342284 -0.00526653 0.64526312 1.18676569 1.42939657
3.05563272
4 A2 1.30831628 2.97415979
E(LUMO) : -0.00526653 au (symmetry 2)
- E(HOMO) : -0.47342284 au (symmetry 3)
------------------------------------------
gap : 0.46815632 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.039 0.010
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.443847778544
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -127.443847778544
@ Final gradient norm: 0.000000546013
Date and time (Linux) : Wed Oct 9 14:41:00 2019
Host name : nazare072.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 -0.0001 0.9997 -0.0007 -0.0245 0.0010 -0.0116 -0.4437
2 C :s -0.0001 -0.0006 0.2461 -1.0374 0.2040 -0.3840 -1.8918
3 C :s 0.0011 0.0027 -0.0543 0.1445 0.0921 -0.1909 2.5516
4 C :pz 0.0003 0.0018 0.1300 0.0536 -0.7417 -0.6439 1.0042
5 C :pz 0.0006 -0.0013 -0.0335 0.0142 0.0852 -0.4420 -1.1984
6 C :dxx -0.0001 -0.0009 -0.0037 -0.0000 0.0023 -0.0134 -0.1237
7 C :dyy -0.0001 -0.0009 -0.0037 -0.0000 0.0023 -0.0134 -0.1237
8 C :dzz 0.0001 -0.0004 0.0126 -0.0078 -0.0286 0.0198 -0.1580
9 O :s 1.0003 0.0000 -0.0047 0.0030 0.0006 -0.0186 -0.0372
10 O :s 0.0020 0.0003 0.9114 0.3258 0.1656 0.2096 -0.1699
11 O :s -0.0008 -0.0001 -0.0000 0.0432 0.0830 0.4195 0.2834
12 O :pz -0.0015 -0.0004 -0.0488 0.2389 0.5766 -0.6526 0.1510
13 O :pz 0.0017 0.0004 -0.0019 -0.0083 0.0246 -0.3332 -0.0933
14 O :dxx -0.0005 0.0000 -0.0028 0.0010 0.0014 -0.0065 -0.0136
15 O :dyy -0.0005 0.0000 -0.0028 0.0010 0.0014 -0.0065 -0.0136
16 O :dzz -0.0007 -0.0001 0.0025 -0.0094 -0.0142 -0.0095 -0.0075
Orbital 8 9 10 11 12 13 14
1 C :s -0.4671 -0.0419 0.0000 -0.0587 -0.2629 -0.1612 0.0000
2 C :s -1.9292 -0.1631 0.0000 -0.1455 -1.0866 -2.5080 0.0000
3 C :s 2.8703 -0.0068 -0.0000 0.1724 1.9431 -0.3976 -0.0000
4 C :pz -1.0125 -0.2460 0.0000 -0.3584 0.1502 -0.0519 0.0000
5 C :pz 1.6900 0.0544 -0.0000 0.2414 1.0295 -0.2231 -0.0000
6 C :dxx -0.1105 0.0969 -0.4996 -0.2688 -0.1867 0.7878 0.0210
7 C :dyy -0.1105 0.0969 0.4996 -0.2688 -0.1867 0.7878 -0.0210
8 C :dzz -0.1278 -0.2668 0.0000 0.3328 0.5225 0.6432 -0.0000
9 O :s 0.0289 0.2537 0.0000 -0.2219 0.6337 -0.1449 0.0000
10 O :s -0.0449 1.2069 0.0000 -1.0339 2.3934 -0.6411 0.0000
11 O :s -0.7377 -1.3665 -0.0000 1.1681 -4.1850 1.0060 -0.0000
12 O :pz -0.2587 1.0056 -0.0000 0.9928 -0.2551 0.1800 -0.0000
13 O :pz 0.5089 -1.4755 0.0000 -1.0661 1.2661 -0.2879 0.0000
14 O :dxx 0.0202 0.0812 -0.0127 -0.0490 0.0860 -0.0520 -0.4999
15 O :dyy 0.0202 0.0812 0.0127 -0.0490 0.0860 -0.0520 0.4999
16 O :dzz -0.0250 0.0444 0.0000 -0.0475 0.2660 0.0747 0.0000
Orbital 15
1 C :s 0.1143
2 C :s 0.8584
3 C :s -0.5558
4 C :pz -0.3572
5 C :pz -0.2773
6 C :dxx -0.0834
7 C :dyy -0.0834
8 C :dzz -0.5358
9 O :s -0.2437
10 O :s -0.9334
11 O :s 1.5341
12 O :pz 0.1351
13 O :pz -0.7116
14 O :dxx -0.3081
15 O :dyy -0.3081
16 O :dzz 0.5813
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.2763 -0.7962 -1.5531 0.0091 -0.1078 -0.0060
2 C :px -0.0374 -0.2053 1.7888 -0.1697 0.2925 0.1129
3 C :dxz -0.0330 0.0099 -0.0335 0.5181 0.8620 0.2419
4 O :px -0.8521 0.3854 -0.0848 -1.1745 0.7850 0.0831
5 O :px -0.0582 0.0909 -0.0680 1.3356 -1.1790 -0.1588
6 O :dxz 0.0155 0.0066 0.0066 -0.0370 -0.1125 1.0025
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.2763 -0.7962 -1.5531 0.0091 -0.1078 -0.0060
2 C :py -0.0374 -0.2053 1.7888 -0.1697 0.2925 0.1129
3 C :dyz -0.0330 0.0099 -0.0335 0.5181 0.8620 0.2419
4 O :py -0.8521 0.3854 -0.0848 -1.1745 0.7850 0.0831
5 O :py -0.0582 0.0909 -0.0680 1.3356 -1.1790 -0.1588
6 O :dyz 0.0155 0.0066 0.0066 -0.0370 -0.1125 1.0025
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9993 -0.0420
2 O :dxy -0.0254 0.9998
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:41:00 2019
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6310
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5274
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -112.8095383243601475
Iter. 1: Coupled cluster CC2 energy : -112.7995699430123437
Iter. 2: Coupled cluster CC2 energy : -112.8493823777435381
Iter. 3: Coupled cluster CC2 energy : -112.9394788223610959
Iter. 4: Coupled cluster CC2 energy : -112.9408076611157128
Iter. 5: Coupled cluster CC2 energy : -112.9343763941266872
Iter. 6: Coupled cluster CC2 energy : -112.9396097752141799
Iter. 7: Coupled cluster CC2 energy : -112.9386961633477000
Iter. 8: Coupled cluster CC2 energy : -112.9394168961447917
Iter. 9: Coupled cluster CC2 energy : -112.9392956897226696
Iter. 10: Coupled cluster CC2 energy : -112.9392182165790217
Iter. 11: Coupled cluster CC2 energy : -112.9392073739823843
Iter. 12: Coupled cluster CC2 energy : -112.9391264866610669
Iter. 13: Coupled cluster CC2 energy : -112.9391232444558000
Iter. 14: Coupled cluster CC2 energy : -112.9391194985536515
Iter. 15: Coupled cluster CC2 energy : -112.9391185992705289
Iter. 16: Coupled cluster CC2 energy : -112.9391183640505290
Iter. 17: Coupled cluster CC2 energy : -112.9391183901742295
Iter. 18: Coupled cluster CC2 energy : -112.9391183839687898
CC2 energy converged to within 0.10D-07 is -112.939118383969
Final 2-norm of the CC vector function: 2.74898566D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4438477785
Total MP2 energy: -112.8095383244
Total CC2 energy: -112.9391183840
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2097995387 5.7089358550
2 0.2112476079 5.7483398221
3 0.4495565027 12.2330547194
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.729318845257239
@@ 1 2 -112.727870776066382
@@ 1 3 -112.489561881256733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6807 %
Double Excitation Contribution : 18.3193 %
||T1||/||T2|| : 2.1116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.218468 |
| 2 2 | 1 1 | 34 | | 0.610734 |
| 3 3 | 1 1 | 39 | | 0.610734 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.164125 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.275411 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.164125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.180755
Printed all double excitations greater than 0.085602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4719 %
Double Excitation Contribution : 10.5281 %
||T1||/||T2|| : 2.9152
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 | 34 | | -0.663162 |
| 3 3 | 1 1 | 39 | | 0.663162 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.073733 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.073733 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.169934 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.074714 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.169934 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.074714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.189179
Printed all double excitations greater than 0.064894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3745 %
Double Excitation Contribution : 12.6255 %
||T1||/||T2|| : 2.6307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.334388 |
| 1 1 | 1 3 | 23 | | 0.823394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.127051 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.158258 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.158258 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.073237 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.123168 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.073237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.186949
Printed all double excitations greater than 0.071065
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1414384082 3.8487348678
2 0.1722325793 4.6866868885
3 0.3156043634 8.5880315903
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.797679975759792
@@ 1 2 -112.766885804679049
@@ 1 3 -112.623514020587379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2828 %
Double Excitation Contribution (+/-): 2.0339 % / 0.6833 %
||T1||/||T2|| : 5.9835
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 | 34 | | 0.688435 |
| 3 3 | 1 1 | 39 | | 0.688435 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.034668 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.034668 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.117796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6428 %
Double Excitation Contribution (+/-): 0.4704 % / 2.8868 %
||T1||/||T2|| : 5.3653
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 | 34 | | 0.689171 |
| 3 3 | 1 1 | 39 | | -0.689171 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.137671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7010 %
Double Excitation Contribution (+/-): 0.8074 % / 1.4916 %
||T1||/||T2|| : 6.5190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.203364 |
| 1 1 | 1 3 | 23 | | 0.947932 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.050150 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.063038 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.050150 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.063038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197688
Printed all double excitations greater than 0.030325
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2244355630 6.1072023346
2 0.3765952664 10.2476784862
3 0.4441828439 12.0868300239
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.714682820989395
@@ 2 2 -112.562523117547713
@@ 2 3 -112.494935540104322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3047 %
Double Excitation Contribution : 9.6953 %
||T1||/||T2|| : 3.0519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.939352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093204 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.125322 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.148495 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.095642 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.084633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.190058
Printed all double excitations greater than 0.062274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8904 %
Double Excitation Contribution : 8.1096 %
||T1||/||T2|| : 3.3662
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 | 16 | | 0.947131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.161717 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.129661 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.071100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191719
Printed all double excitations greater than 0.056955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3521 %
Double Excitation Contribution : 23.6479 %
||T1||/||T2|| : 1.7969
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 | 16 | | 0.267121 |
| 2 1 | 1 2 | 6 | | 0.811054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | -0.102902 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.102571 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.131303 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.141786 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.271923 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.229618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.174759
Printed all double excitations greater than 0.097258
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1818108710 4.9473254657
2 0.3294275369 8.9641792759
3 0.3542124754 9.6386117613
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.757307512919894
@@ 2 2 -112.609690847068237
@@ 2 3 -112.584905908525201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5571 %
Double Excitation Contribution (+/-): 0.7091 % / 1.7338 %
||T1||/||T2|| : 6.3194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.238155 |
| 2 1 | 1 3 | 11 | | 0.947253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.034983 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.050042 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.065364 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.048977 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.033110 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.033475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2220 %
Double Excitation Contribution (+/-): 0.6366 % / 2.1414 %
||T1||/||T2|| : 5.9158
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 | 16 | | 0.872895 |
| 2 1 | 1 2 | 6 | | 0.431146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.072401 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.049024 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.055538 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.044924 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.035983 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.046271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.033335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4887 %
Double Excitation Contribution (+/-): 0.8576 % / 2.6538 %
||T1||/||T2|| : 5.2421
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 | 16 | | 0.794155 |
| 2 1 | 1 2 | 6 | | -0.538029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.048395 |
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.053630 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.044154 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.051131 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.051264 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.057583 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.072164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037477
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2244355630 6.1072023346
2 0.3765952664 10.2476784862
3 0.4441828439 12.0868300239
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.714682820989395
@@ 3 2 -112.562523117547713
@@ 3 3 -112.494935540104322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3047 %
Double Excitation Contribution : 9.6953 %
||T1||/||T2|| : 3.0519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.939352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.093204 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.148495 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.084633 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.125322 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.095642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.190058
Printed all double excitations greater than 0.062274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8904 %
Double Excitation Contribution : 8.1096 %
||T1||/||T2|| : 3.3662
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 | 18 | | 0.947131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.129661 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.161717 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.071100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.191719
Printed all double excitations greater than 0.056955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3521 %
Double Excitation Contribution : 23.6479 %
||T1||/||T2|| : 1.7969
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 | 18 | | 0.267121 |
| 3 1 | 1 2 | 6 | | 0.811054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | -0.102902 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.141786 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.131303 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.229618 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.102571 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.271923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.174759
Printed all double excitations greater than 0.097258
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1818108710 4.9473254657
2 0.3294275369 8.9641792759
3 0.3542124754 9.6386117613
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.757307512919894
@@ 3 2 -112.609690847068237
@@ 3 3 -112.584905908525201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5571 %
Double Excitation Contribution (+/-): 0.7091 % / 1.7338 %
||T1||/||T2|| : 6.3194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.238155 |
| 3 1 | 1 3 | 11 | | 0.947253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.034983 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048977 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.065364 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.033110 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.033475 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.050042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2220 %
Double Excitation Contribution (+/-): 0.6366 % / 2.1414 %
||T1||/||T2|| : 5.9158
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 | 18 | | 0.872895 |
| 3 1 | 1 2 | 6 | | 0.431146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.055538 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.072401 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.046271 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.044924 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.035983 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.049024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.033335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4887 %
Double Excitation Contribution (+/-): 0.8576 % / 2.6538 %
||T1||/||T2|| : 5.2421
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 | 18 | | 0.794155 |
| 3 1 | 1 2 | 6 | | -0.538029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.048395 |
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.051131 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.053630 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.072164 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.051264 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.057583 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.044154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037477
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1972287627 5.3668676403
2 0.2112488061 5.7483724280
3 0.7350806374 20.0025616497
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.741889621222867
@@ 4 2 -112.727869577818964
@@ 4 3 -112.204037746566570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9642 %
Double Excitation Contribution : 13.0358 %
||T1||/||T2|| : 2.5829
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 | 12 | | 0.653893 |
| 3 2 | 1 1 | 7 | | -0.653836 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.149855 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.149860 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.149870 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.149871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.186509
Printed all double excitations greater than 0.072210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1325 %
Double Excitation Contribution : 15.8675 %
||T1||/||T2|| : 2.3027
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 | 12 | | 0.642998 |
| 3 2 | 1 1 | 7 | | 0.643141 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.171014 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.158593 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.158550 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.170984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.183448
Printed all double excitations greater than 0.079668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6915 %
Double Excitation Contribution : 23.3085 %
||T1||/||T2|| : 1.8139
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 | 13 | | -0.594235 |
| 3 2 | 2 1 | 8 | | -0.594120 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.194944 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.099226 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.099218 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.195060 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.194979 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.195096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.175147
Printed all double excitations greater than 0.096558
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1722380263 4.6868351091
2 0.1936687385 5.2699944530
3 0.7370614274 20.0564616873
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.766880357672548
@@ 4 2 -112.745449645459317
@@ 4 3 -112.202056956568114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6429 %
Double Excitation Contribution (+/-): 0.4704 % / 2.8867 %
||T1||/||T2|| : 5.3654
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 | 12 | | 0.689117 |
| 3 2 | 1 1 | 7 | | 0.689223 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.072102 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.065583 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.065569 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.072092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7172 %
Double Excitation Contribution (+/-): 0.5095 % / 3.7733 %
||T1||/||T2|| : 4.7275
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 | 12 | | 0.686057 |
| 3 2 | 1 1 | 7 | | -0.685976 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.084696 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.071552 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.071556 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.084707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195670
Printed all double excitations greater than 0.041390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4844 %
Double Excitation Contribution (+/-): 1.8819 % / 6.6336 %
||T1||/||T2|| : 3.2777
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 | 13 | | -0.653854 |
| 3 2 | 2 1 | 8 | | -0.651524 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.102175 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.063276 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | -0.074417 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.063655 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.102181 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | 0.074684 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.102551 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.102537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191295
Printed all double excitations greater than 0.058363
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.9391183839687898
Iter. 1: Coupled cluster CCSD energy : -112.6764705814380818
Iter. 2: Coupled cluster CCSD energy : -112.7969135920486394
Iter. 3: Coupled cluster CCSD energy : -112.8238083581642854
Iter. 4: Coupled cluster CCSD energy : -112.8205874226808163
Iter. 5: Coupled cluster CCSD energy : -112.8149445238731374
Iter. 6: Coupled cluster CCSD energy : -112.8132954156749292
Iter. 7: Coupled cluster CCSD energy : -112.8125656283760208
Iter. 8: Coupled cluster CCSD energy : -112.8123995436216518
Iter. 9: Coupled cluster CCSD energy : -112.8123472932514488
Iter. 10: Coupled cluster CCSD energy : -112.8123758820943152
Iter. 11: Coupled cluster CCSD energy : -112.8123589233369444
Iter. 12: Coupled cluster CCSD energy : -112.8123540765635369
Iter. 13: Coupled cluster CCSD energy : -112.8123539382549581
Iter. 14: Coupled cluster CCSD energy : -112.8123541934500338
Iter. 15: Coupled cluster CCSD energy : -112.8123545027551700
Iter. 16: Coupled cluster CCSD energy : -112.8123547407828084
Iter. 17: Coupled cluster CCSD energy : -112.8123547111505331
Iter. 18: Coupled cluster CCSD energy : -112.8123547488825267
Iter. 19: Coupled cluster CCSD energy : -112.8123547477609634
CCSD energy converged to within 0.10D-07 is -112.812354747761
Final 2-norm of the CC vector function: 1.29261564D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4438477785
Total RSTAR energy: -112.9391183840
Total CCSD energy: -112.8123547478
+--------------------------------------------+
! 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: 1937
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 0.1055692940 2.8726866189
2 0.2069509974 5.6314231017
3 0.4767268369 12.9723971234
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.706785453796002
@@ 1 2 -112.605403750403511
@@ 1 3 -112.335627910811510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0873 %
Double Excitation Contribution : 9.9127 %
||T1||/||T2|| : 3.0146
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 | 34 | | -0.666581 |
| 3 3 | 1 1 | 39 | | 0.666581 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.075337 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.075337 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.169445 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.169445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.189829
Printed all double excitations greater than 0.062969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7895 %
Double Excitation Contribution : 10.2105 %
||T1||/||T2|| : 2.9654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | -0.449130 |
| 2 2 | 1 1 | 34 | | 0.580827 |
| 3 3 | 1 1 | 39 | | 0.580827 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.142856 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.147500 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.142856 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.092228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.189515
Printed all double excitations greater than 0.063908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8770 %
Double Excitation Contribution : 98.1230 %
||T1||/||T2|| : 0.1383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | -0.093925 |
| 1 1 | 1 3 | 23 | | -0.048065 |
| 1 1 | 2 3 | 24 | | -0.062405 |
| 1 1 | 6 3 | 28 | | -0.034195 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.290093 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.593681 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.290093 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.593681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.027401
Printed all double excitations greater than 0.198114
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.0563654747 1.5337825878
2 0.0834340730 2.2703566156
3 0.2557974194 6.9606018585
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.755989273078882
@@ 1 2 -112.728920674798729
@@ 1 3 -112.556557328387726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0215 %
Double Excitation Contribution (+/-): 1.0765 % / 0.9019 %
||T1||/||T2|| : 7.0387
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 | 34 | | 0.690890 |
| 3 3 | 1 1 | 39 | | 0.690890 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.039625 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.043241 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.039625 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.043241 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.076243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.028132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3776 %
Double Excitation Contribution (+/-): 0.2949 % / 2.3275 %
||T1||/||T2|| : 6.0937
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 | 34 | | 0.692861 |
| 3 3 | 1 1 | 39 | | -0.692861 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.046599 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.046599 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.113223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5834 %
Double Excitation Contribution (+/-): 0.2708 % / 1.1457 %
||T1||/||T2|| : 8.3423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.968460 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.027011 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.039818 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027184 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.027011 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.039818 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023804
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.1527740751 4.1571940536
2 0.2741906973 7.4611084107
3 0.3865575530 10.5187660934
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.659580672706980
@@ 2 2 -112.538164050472247
@@ 2 3 -112.425797194782746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1584 %
Double Excitation Contribution : 8.8416 %
||T1||/||T2|| : 3.2109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.944858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.091149 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.074029 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.060497 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.169775 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.093832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190954
Printed all double excitations greater than 0.059470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5249 %
Double Excitation Contribution : 10.4751 %
||T1||/||T2|| : 2.9234
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 | 16 | | 0.933355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.211337 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.114655 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.095885 |
| 3 3 2 1 | 4 2 1 3 | 10 12 | 1390 | -0.067878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.189235
Printed all double excitations greater than 0.064731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1590 %
Double Excitation Contribution : 60.8410 %
||T1||/||T2|| : 0.8023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.601545 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.327957 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.444470 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.169020 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | 1518 | 0.256685 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.346309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.125154
Printed all double excitations greater than 0.156001
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1111683278 3.0250440796
2 0.2325473862 6.3279362736
3 0.2987596740 8.1296642754
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.701186419965950
@@ 2 2 -112.579807361534449
@@ 2 3 -112.513595073770077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1661 %
Double Excitation Contribution (+/-): 0.2619 % / 1.5720 %
||T1||/||T2|| : 7.3164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.966354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035159 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.029019 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.066003 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.041847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198158
Printed all double excitations greater than 0.027084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5508 %
Double Excitation Contribution (+/-): 0.2073 % / 2.2419 %
||T1||/||T2|| : 6.3111
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 | 16 | | 0.963989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.099996 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.031973 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.065245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1607 %
Double Excitation Contribution (+/-): 0.6911 % / 10.1482 %
||T1||/||T2|| : 2.8681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.902103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.068771 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.103998 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.091508 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.117525 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.155422 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.162737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.188850
Printed all double excitations greater than 0.065846
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.1527740751 4.1571940536
2 0.2741906973 7.4611084107
3 0.3865575530 10.5187660934
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.659580672706980
@@ 3 2 -112.538164050472247
@@ 3 3 -112.425797194782746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1584 %
Double Excitation Contribution : 8.8416 %
||T1||/||T2|| : 3.2109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.944858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.091149 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.060497 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.074029 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.093832 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.169775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190954
Printed all double excitations greater than 0.059470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5249 %
Double Excitation Contribution : 10.4751 %
||T1||/||T2|| : 2.9234
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 | 18 | | 0.933355 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.114655 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.211337 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.095885 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | 1528 | -0.067878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.189235
Printed all double excitations greater than 0.064731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1590 %
Double Excitation Contribution : 60.8410 %
||T1||/||T2|| : 0.8023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.601545 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.327957 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.169020 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.444470 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.346309 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | 1378 | 0.256685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.125154
Printed all double excitations greater than 0.156001
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1111683278 3.0250440796
2 0.2325473862 6.3279362736
3 0.2987596740 8.1296642754
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.701186419965950
@@ 3 2 -112.579807361534449
@@ 3 3 -112.513595073770077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1661 %
Double Excitation Contribution (+/-): 0.2619 % / 1.5720 %
||T1||/||T2|| : 7.3164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.966354 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.041847 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.035159 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.029019 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.066003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198158
Printed all double excitations greater than 0.027084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5508 %
Double Excitation Contribution (+/-): 0.2073 % / 2.2419 %
||T1||/||T2|| : 6.3111
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 | 18 | | 0.963989 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.065245 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.099996 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.031973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1607 %
Double Excitation Contribution (+/-): 0.6911 % / 10.1482 %
||T1||/||T2|| : 2.8681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.902103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.091508 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.103998 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.117525 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.068771 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.162737 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.155422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.188850
Printed all double excitations greater than 0.065846
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.1028191738 2.7978520415
2 0.1055660821 2.8725992191
3 0.4530841107 12.3290458165
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.709535573996263
@@ 4 2 -112.706788665677209
@@ 4 3 -112.359270637032367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3369 %
Double Excitation Contribution : 11.6631 %
||T1||/||T2|| : 2.7521
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 | 12 | | 0.660105 |
| 3 2 | 1 1 | 7 | | -0.660105 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.141532 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.078688 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.141532 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.141532 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.078688 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.141532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.187975
Printed all double excitations greater than 0.068303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9641 %
Double Excitation Contribution : 15.0359 %
||T1||/||T2|| : 2.3771
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 | 12 | | 0.647351 |
| 3 2 | 1 1 | 7 | | 0.647351 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.171329 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.157766 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.157766 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.171329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.184352
Printed all double excitations greater than 0.077552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4073 %
Double Excitation Contribution : 99.5927 %
||T1||/||T2|| : 0.0640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.062409 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.234774 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.234774 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.895869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.012764
Printed all double excitations greater than 0.199592
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.0834362547 2.2704159831
2 0.0964369992 2.6241842376
3 0.4074405789 11.0870221364
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.728918493081494
@@ 4 2 -112.715917748550453
@@ 4 3 -112.404914168816802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3777 %
Double Excitation Contribution (+/-): 0.2949 % / 2.3274 %
||T1||/||T2|| : 6.0937
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 | 12 | | 0.692835 |
| 3 2 | 1 1 | 7 | | 0.692889 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.063120 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.046603 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.050113 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.050108 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.046597 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.063113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5174 %
Double Excitation Contribution (+/-): 0.2573 % / 3.2253 %
||T1||/||T2|| : 5.2644
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 | 12 | | 0.690085 |
| 3 2 | 1 1 | 7 | | -0.690080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.079925 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.044443 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.059288 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.059288 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.044448 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.079929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196487
Printed all double excitations greater than 0.037323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0087 %
Double Excitation Contribution (+/-): 6.0851 % / 93.9062 %
||T1||/||T2|| : 0.0093
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 | 13 | | 0.005184 |
| 2 3 | 3 1 | 14 | | 0.003714 |
| 3 2 | 2 1 | 8 | | -0.005189 |
| 3 2 | 3 1 | 9 | | -0.003714 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | 0.251979 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.233061 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | 0.251982 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.859536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.001867
Printed all double excitations greater than 0.199991
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.8123547477609634
Iter. 1: Coupled cluster CC3 energy : -112.8883870405049521
Iter. 2: Coupled cluster CC3 energy : -112.8795503732849141
Iter. 3: Coupled cluster CC3 energy : -112.8953383243973718
Iter. 4: Coupled cluster CC3 energy : -112.9019923355846089
Iter. 5: Coupled cluster CC3 energy : -112.9014563324344493
Iter. 6: Coupled cluster CC3 energy : -112.9016886694686832
Iter. 7: Coupled cluster CC3 energy : -112.9016868106602800
Iter. 8: Coupled cluster CC3 energy : -112.9017382468796882
Iter. 9: Coupled cluster CC3 energy : -112.9017243955753571
Iter. 10: Coupled cluster CC3 energy : -112.9017275751855465
Iter. 11: Coupled cluster CC3 energy : -112.9017264571817236
Iter. 12: Coupled cluster CC3 energy : -112.9017286731176881
Iter. 13: Coupled cluster CC3 energy : -112.9017300546984046
Iter. 14: Coupled cluster CC3 energy : -112.9017303223693176
Iter. 15: Coupled cluster CC3 energy : -112.9017303550386089
Iter. 16: Coupled cluster CC3 energy : -112.9017303506837919
CC3 energy converged to within 0.10D-07 is -112.901730350684
Final 2-norm of the CC vector function: 8.18465796D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4438477785
Total RSTAR energy: -112.8123547478
Total CC3 energy: -112.9017303507
+--------------------------------------------+
! 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: 1937
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 2.18646635D-01 3.62941927D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.18646635D-01-3.62941927D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14848278
2 0.21864663
3 0.21864663
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03629419
3 -0.03629419
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.89793653D-01 4.67973266D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.89793653D-01-4.67973266D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14652654
2 0.18979365
3 0.18979365
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.04679733
3 -0.04679733
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.69815666D-01 4.28468752D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.69815666D-01-4.28468752D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14658302
2 0.16981567
3 0.16981567
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.04284688
3 -0.04284688
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.64628316D-01 3.97491411D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.64628316D-01-3.97491411D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14698093
2 0.16462832
3 0.16462832
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03974914
3 -0.03974914
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63771040D-01 3.52201826D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63771040D-01-3.52201826D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14695730
2 0.16377104
3 0.16377104
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03522018
3 -0.03522018
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63943025D-01 3.41460198D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63943025D-01-3.41460198D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14695982
2 0.16394303
3 0.16394303
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03414602
3 -0.03414602
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63960741D-01 3.41616076D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63960741D-01-3.41616076D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16396074
3 0.16396074
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03416161
3 -0.03416161
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.64002559D-01 3.41496906D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.64002559D-01-3.41496906D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16400256
3 0.16400256
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03414969
3 -0.03414969
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63899872D-01 3.41925358D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63899872D-01-3.41925358D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16389987
3 0.16389987
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03419254
3 -0.03419254
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63776570D-01 3.42411658D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63776570D-01-3.42411658D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16377657
3 0.16377657
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03424117
3 -0.03424117
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63726467D-01 3.42549065D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63726467D-01-3.42549065D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16372647
3 0.16372647
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03425491
3 -0.03425491
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63412152D-01 3.42896239D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63412152D-01-3.42896239D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16341215
3 0.16341215
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03428962
3 -0.03428962
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63459537D-01 3.43237137D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63459537D-01-3.43237137D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16345954
3 0.16345954
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03432371
3 -0.03432371
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63399551D-01 3.42912222D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63399551D-01-3.42912222D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16339955
3 0.16339955
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03429122
3 -0.03429122
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63369891D-01 3.43085693D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63369891D-01-3.43085693D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16336989
3 0.16336989
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03430857
3 -0.03430857
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63373620D-01 3.43144260D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63373620D-01-3.43144260D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16337362
3 0.16337362
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03431443
3 -0.03431443
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63376774D-01 3.43097131D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63376774D-01-3.43097131D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16337677
3 0.16337677
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03430971
3 -0.03430971
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63370688D-01 3.43158835D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63370688D-01-3.43158835D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16337069
3 0.16337069
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03431588
3 -0.03431588
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63390556D-01 3.43173273D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63390556D-01-3.43173273D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16339056
3 0.16339056
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03431733
3 -0.03431733
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63407818D-01 3.43154073D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63407818D-01-3.43154073D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16340782
3 0.16340782
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03431541
3 -0.03431541
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63405557D-01 3.43173397D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63405557D-01-3.43173397D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16340556
3 0.16340556
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03431734
3 -0.03431734
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63396922D-01 3.43178088D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63396922D-01-3.43178088D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16339692
3 0.16339692
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03431781
3 -0.03431781
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63391379D-01 3.43196823D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63391379D-01-3.43196823D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16339138
3 0.16339138
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03431968
3 -0.03431968
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63392848D-01 3.43218678D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63392848D-01-3.43218678D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16339285
3 0.16339285
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03432187
3 -0.03432187
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63395669D-01 3.43215480D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63395669D-01-3.43215480D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16339567
3 0.16339567
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03432155
3 -0.03432155
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63406152D-01 3.43211602D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63406152D-01-3.43211602D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16340615
3 0.16340615
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03432116
3 -0.03432116
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63414473D-01 3.43224734D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63414473D-01-3.43224734D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16341447
3 0.16341447
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03432247
3 -0.03432247
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63422622D-01 3.43214792D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63422622D-01-3.43214792D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16342262
3 0.16342262
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03432148
3 -0.03432148
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63423681D-01 3.43192391D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63423681D-01-3.43192391D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16342368
3 0.16342368
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03431924
3 -0.03431924
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63428977D-01 3.43230226D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63428977D-01-3.43230226D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16342898
3 0.16342898
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03432302
3 -0.03432302
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63429293D-01 3.43240011D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63429293D-01-3.43240011D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16342929
3 0.16342929
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03432400
3 -0.03432400
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63426756D-01 3.43251663D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63426756D-01-3.43251663D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16342676
3 0.16342676
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03432517
3 -0.03432517
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63420896D-01 3.43276729D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63420896D-01-3.43276729D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16342090
3 0.16342090
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03432767
3 -0.03432767
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63427794D-01 3.43262453D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63427794D-01-3.43262453D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16342779
3 0.16342779
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03432625
3 -0.03432625
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63423896D-01 3.43214729D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63423896D-01-3.43214729D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16342390
3 0.16342390
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03432147
3 -0.03432147
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63425444D-01 3.43149354D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63425444D-01-3.43149354D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16342544
3 0.16342544
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03431494
3 -0.03431494
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63424330D-01 3.43133885D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63424330D-01-3.43133885D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16342433
3 0.16342433
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03431339
3 -0.03431339
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 1.63429204D-01 3.43160877D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.63429204D-01-3.43160877D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.14694618
2 0.16342920
3 0.16342920
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03431609
3 -0.03431609
==== 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 14:41:41 2019
Host name : nazare072.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 6 minutes 5 seconds
Total wall time used in DALTON: 41.92 seconds
QTRACE dump of internal trace stack
========================
level module
========================
6 CCEQ_SOL
5 CC_EXCI
4 CC_DRV
3 CC
2 DALTON
1 DALTON main
========================
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