loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/CO/DZ/co_co-23.out

8204 lines
326 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 14:36:58 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.98589333 Isotope 1
6 : 0.00000000 0.00000000 -1.31410667 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 -1.3141066690
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9858933310
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.156451 0.000000 1.000000 0.000000
IC 10.156451 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 49759.41 MHz ( 1.659795 cm-1)
@ Nuclear repulsion energy : 20.869565217391 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 0.00250663 0.00637123 0.02125213
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: 0.05 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
-20.684579 -11.345678 -1.539720 -0.800524 -0.471556
-0.162842
Huckel EWMO eigenvalues for symmetry : 2
-0.700707 -0.322393
Huckel EWMO eigenvalues for symmetry : 3
-0.700707 -0.322393
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:36:58 2019
Host name : nazare070.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
-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 -112.501956216 1.92D+00 -1.13D+02 5 1 1 0
Virial theorem: -V/T = 2.007367
@ MULPOP C 0.33; O -0.33;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.713173356 4.17D-01 -2.11D-01 5 1 1 0
Virial theorem: -V/T = 2.005835
@ MULPOP C 0.05; O -0.05;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.722819570 2.43D-01 -9.65D-03 5 1 1 0
Virial theorem: -V/T = 2.003418
@ MULPOP C 0.24; O -0.24;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.725450258 6.17D-02 -2.63D-03 5 1 1 0
Virial theorem: -V/T = 2.006024
@ MULPOP C 0.17; O -0.17;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.725728840 9.64D-03 -2.79D-04 5 1 1 0
Virial theorem: -V/T = 2.005444
@ MULPOP C 0.18; O -0.18;
-----------------------------------------------------------------------------
@ 6 -112.725741787 4.34D-03 -1.29D-05 5 1 1 0
Virial theorem: -V/T = 2.005419
@ MULPOP C 0.18; O -0.18;
-----------------------------------------------------------------------------
@ 7 -112.725743380 6.29D-04 -1.59D-06 5 1 1 0
Virial theorem: -V/T = 2.005435
@ MULPOP C 0.18; O -0.18;
-----------------------------------------------------------------------------
@ 8 -112.725743431 6.40D-05 -5.16D-08 5 1 1 0
Virial theorem: -V/T = 2.005437
@ MULPOP C 0.18; O -0.18;
-----------------------------------------------------------------------------
@ 9 -112.725743432 5.19D-06 -5.23D-10 5 1 1 0
Virial theorem: -V/T = 2.005437
@ MULPOP C 0.18; O -0.18;
-----------------------------------------------------------------------------
@ 10 -112.725743432 6.24D-07 -3.38D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.725743431678 6.24D-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 -20.67168737 -11.40295649 -1.46336109 -0.79483570 -0.55727941
0.37176028 0.63741857 0.87654049 1.06685139 1.34098121
1.82641658 2.11571241 2.64617974 2.92930435 3.74479350
5.96645010
2 B1 -0.59840231 0.11921253 0.66862866 1.23762775 1.49382063
3.34200954
3 B2 -0.59840231 0.11921253 0.66862866 1.23762775 1.49382063
3.34200954
4 A2 1.34098121 2.92930435
E(LUMO) : 0.11921253 au (symmetry 2)
- E(HOMO) : -0.55727941 au (symmetry 1)
------------------------------------------
gap : 0.67649195 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.725743431678
@ Nuclear repulsion: 20.869565217391
@ Electronic energy: -133.595308649069
@ Final gradient norm: 0.000000623847
Date and time (Linux) : Wed Oct 9 14:36:58 2019
Host name : nazare070.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 1.0003 -0.0095 0.0139 -0.0055 -0.0817 -0.5596
2 C :s 0.0003 0.0038 0.4053 0.6903 0.5589 -0.1397 -2.4031
3 C :s 0.0010 0.0018 -0.1558 -0.1945 0.2222 1.6495 3.3237
4 C :pz -0.0001 0.0043 0.2835 0.1503 -0.6862 0.1528 0.6354
5 C :pz 0.0006 -0.0015 -0.1159 -0.1093 0.1556 1.6248 -0.6364
6 C :dxx 0.0000 -0.0013 -0.0107 -0.0035 0.0073 -0.0218 -0.1642
7 C :dyy 0.0000 -0.0013 -0.0107 -0.0035 0.0073 -0.0218 -0.1642
8 C :dzz -0.0003 -0.0000 0.0259 0.0119 -0.0244 0.0119 -0.1828
9 O :s 1.0005 -0.0001 -0.0062 -0.0023 -0.0015 0.0680 -0.0078
10 O :s 0.0037 0.0011 0.8345 -0.4682 -0.0204 -0.1799 -0.0911
11 O :s -0.0020 -0.0034 -0.1037 -0.1142 0.0452 -1.6923 -0.1059
12 O :pz -0.0022 -0.0005 -0.1976 -0.6606 0.4399 0.1727 -0.1317
13 O :pz 0.0018 0.0018 0.0608 0.0590 -0.0146 0.5859 0.0944
14 O :dxx -0.0007 0.0001 -0.0023 -0.0031 0.0022 0.0271 0.0005
15 O :dyy -0.0007 0.0001 -0.0023 -0.0031 0.0022 0.0271 0.0005
16 O :dzz -0.0004 0.0000 0.0119 0.0152 -0.0096 0.0015 0.0065
Orbital 8 9 10 11 12 13 14
1 C :s -0.3008 -0.2471 -0.0000 0.0854 0.0546 0.1352 0.0000
2 C :s -1.4846 -0.8301 -0.0000 0.3358 -0.5123 2.3459 0.0000
3 C :s 1.4003 -0.0600 0.0000 1.8852 -0.3096 -0.0936 -0.0000
4 C :pz -1.4584 -0.4593 -0.0000 0.6632 -0.3482 -0.6205 0.0000
5 C :pz 1.3593 -0.1145 0.0000 1.1140 -0.1249 0.0180 -0.0000
6 C :dxx -0.1179 0.0828 0.4940 -0.1543 0.5085 -0.6499 -0.0940
7 C :dyy -0.1179 0.0828 -0.4940 -0.1543 0.5085 -0.6499 0.0940
8 C :dzz 0.1227 -0.3050 0.0000 0.2881 -0.4534 -1.0920 -0.0000
9 O :s 0.0444 0.0465 -0.0000 0.7829 0.3058 0.1006 -0.0000
10 O :s 0.4197 0.3514 0.0000 3.0040 1.2886 0.4071 -0.0000
11 O :s -0.5136 0.4524 0.0000 -6.0710 -0.8695 0.2857 0.0000
12 O :pz -0.5508 0.9563 0.0000 0.2050 -1.1256 -0.5659 -0.0000
13 O :pz -0.1487 -1.9717 -0.0000 1.0723 0.9602 -0.1287 0.0000
14 O :dxx 0.0351 0.0277 0.0408 0.1195 0.0586 -0.0016 0.5012
15 O :dyy 0.0351 0.0277 -0.0408 0.1195 0.0586 -0.0016 -0.5012
16 O :dzz -0.0582 0.0350 0.0000 0.2263 0.0736 0.0989 -0.0000
Orbital 15
1 C :s 0.3676
2 C :s 1.5906
3 C :s -0.2009
4 C :pz 1.3922
5 C :pz -0.1717
6 C :dxx -0.0936
7 C :dyy -0.0936
8 C :dzz 0.3029
9 O :s 0.2820
10 O :s 1.0087
11 O :s -2.5599
12 O :pz 0.2480
13 O :pz 0.9563
14 O :dxx 0.3554
15 O :dyy 0.3554
16 O :dzz -0.6772
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.4166 -0.6999 -1.5471 0.0665 -0.1333 0.3085
2 C :px 0.0483 -0.3822 1.7740 -0.5137 0.3196 0.0495
3 C :dxz -0.0595 0.0103 -0.0411 -0.1736 1.0381 0.5882
4 O :px -0.8004 0.4984 -0.0049 -1.3791 -0.3561 0.0302
5 O :px -0.0058 0.2243 -0.0621 1.9312 -0.1685 -0.4041
6 O :dxz 0.0280 0.0094 0.0415 0.0358 -0.1158 1.0914
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.4166 -0.6999 -1.5471 0.0665 -0.1333 0.3085
2 C :py 0.0483 -0.3822 1.7740 -0.5137 0.3196 0.0495
3 C :dyz -0.0595 0.0103 -0.0411 -0.1736 1.0381 0.5882
4 O :py -0.8004 0.4984 -0.0049 -1.3791 -0.3561 0.0302
5 O :py -0.0058 0.2243 -0.0621 1.9312 -0.1685 -0.4041
6 O :dyz 0.0280 0.0094 0.0415 0.0358 -0.1158 1.0914
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9880 -0.1880
2 O :dxy -0.0817 1.0024
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 14:36:58 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -113.0386681431199776
Iter. 1: Coupled cluster CC2 energy : -113.0374978703818130
Iter. 2: Coupled cluster CC2 energy : -113.0467707406861990
Iter. 3: Coupled cluster CC2 energy : -113.0505041072693899
Iter. 4: Coupled cluster CC2 energy : -113.0503327556872364
Iter. 5: Coupled cluster CC2 energy : -113.0503131682372526
Iter. 6: Coupled cluster CC2 energy : -113.0503224296060409
Iter. 7: Coupled cluster CC2 energy : -113.0503208566551763
Iter. 8: Coupled cluster CC2 energy : -113.0503202742324902
Iter. 9: Coupled cluster CC2 energy : -113.0503203325654766
Iter. 10: Coupled cluster CC2 energy : -113.0503204203578207
Iter. 11: Coupled cluster CC2 energy : -113.0503204275368745
CC2 energy converged to within 0.10D-07 is -113.050320427537
Final 2-norm of the CC vector function: 2.54527622D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7257434317
Total MP2 energy: -113.0386681431
Total CC2 energy: -113.0503204275
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3435774338 9.3492175568
2 0.4657749906 12.6743822239
3 0.6034280280 16.4201119129
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.706742993744712
@@ 1 2 -112.584545436963978
@@ 1 3 -112.446892399538243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4936 %
Double Excitation Contribution : 3.5064 %
||T1||/||T2|| : 5.2459
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 | 56 | | -0.687094 |
| 3 3 | 1 1 | 61 | | 0.687094 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.080898 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.080898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196462
Printed all double excitations greater than 0.037451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8141 %
Double Excitation Contribution : 6.1859 %
||T1||/||T2|| : 3.8943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.274160 |
| 2 2 | 1 1 | 56 | | 0.633870 |
| 3 3 | 1 1 | 61 | | 0.633870 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.088946 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.146171 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.088946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.193715
Printed all double excitations greater than 0.049743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7401 %
Double Excitation Contribution : 4.2599 %
||T1||/||T2|| : 4.7407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.935359 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.073812 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.071602 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.071602 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.049867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.195694
Printed all double excitations greater than 0.041279
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2691332518 7.3234883178
2 0.3023288272 8.2267858735
3 0.5396929292 14.6857916515
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.781187175757466
@@ 1 2 -112.747991600381539
@@ 1 3 -112.510627498351113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0574 %
Double Excitation Contribution (+/-): 0.5268 % / 0.4158 %
||T1||/||T2|| : 10.2512
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 | 56 | | 0.691717 |
| 3 3 | 1 1 | 61 | | 0.691717 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.054107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9072 %
Double Excitation Contribution (+/-): 0.2184 % / 0.8744 %
||T1||/||T2|| : 9.5137
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 | 56 | | 0.693485 |
| 3 3 | 1 1 | 61 | | -0.693485 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.063476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8651 %
Double Excitation Contribution (+/-): 0.3448 % / 0.7901 %
||T1||/||T2|| : 9.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.977277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.023225 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.025256 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.032932 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.022184 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.025256 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.032932 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.022184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021306
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2974047269 8.0927942887
2 0.5003105826 13.6141434878
3 0.6518371522 17.7373911899
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.752915700666250
@@ 2 2 -112.550009844922101
@@ 2 3 -112.398483275371788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9312 %
Double Excitation Contribution : 4.0688 %
||T1||/||T2|| : 4.8557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.949028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098204 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080869 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.041888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0815 %
Double Excitation Contribution : 7.9185 %
||T1||/||T2|| : 3.4101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.925214 |
| 2 1 | 1 5 | 21 | | 0.202615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.086387 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.077731 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.139993 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.110051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.191918
Printed all double excitations greater than 0.056280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6749 %
Double Excitation Contribution : 4.3251 %
||T1||/||T2|| : 4.7033
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 | 26 | | 0.965222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.112836 |
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | 0.043957 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.092715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195627
Printed all double excitations greater than 0.041594
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2188591547 5.9554605471
2 0.4264066212 11.6031144001
3 0.6181073633 16.8195569471
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.831461272813272
@@ 2 2 -112.623913806300976
@@ 2 3 -112.432213064187451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2181 %
Double Excitation Contribution (+/-): 0.2220 % / 0.5598 %
||T1||/||T2|| : 11.2651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.979610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.022543 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022503 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.029915 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.019685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9566 %
Double Excitation Contribution (+/-): 0.5850 % / 1.4584 %
||T1||/||T2|| : 6.9237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.972940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.044830 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.041449 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.046724 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.033628 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.033023 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.045339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7733 %
Double Excitation Contribution (+/-): 0.3251 % / 0.9015 %
||T1||/||T2|| : 8.9734
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 | 26 | | 0.973212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.049312 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.038133 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.044534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022151
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2974047269 8.0927942887
2 0.5003105826 13.6141434878
3 0.6518371522 17.7373911899
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.752915700666250
@@ 3 2 -112.550009844922101
@@ 3 3 -112.398483275371788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9312 %
Double Excitation Contribution : 4.0688 %
||T1||/||T2|| : 4.8557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.949028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080869 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098204 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.041888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0815 %
Double Excitation Contribution : 7.9185 %
||T1||/||T2|| : 3.4101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.925214 |
| 3 1 | 1 5 | 21 | | 0.202615 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.077731 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.086387 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.110051 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.139993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.191918
Printed all double excitations greater than 0.056280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6749 %
Double Excitation Contribution : 4.3251 %
||T1||/||T2|| : 4.7033
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 | 28 | | 0.965222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.092715 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.112836 |
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | 0.043957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195627
Printed all double excitations greater than 0.041594
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2188591547 5.9554605471
2 0.4264066212 11.6031144001
3 0.6181073633 16.8195569471
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.831461272813272
@@ 3 2 -112.623913806300976
@@ 3 3 -112.432213064187451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2181 %
Double Excitation Contribution (+/-): 0.2220 % / 0.5598 %
||T1||/||T2|| : 11.2651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.979610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.029915 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.022543 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.019685 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9566 %
Double Excitation Contribution (+/-): 0.5850 % / 1.4584 %
||T1||/||T2|| : 6.9237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.972940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.046724 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.044830 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.045339 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.033628 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.033023 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.041449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7733 %
Double Excitation Contribution (+/-): 0.3251 % / 0.9015 %
||T1||/||T2|| : 8.9734
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 | 28 | | 0.973212 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.044534 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.049312 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.038133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022151
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3312680162 9.0142612655
2 0.3435770866 9.3492081099
3 0.8651433552 23.5417482341
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.719052411327866
@@ 4 2 -112.706743340912169
@@ 4 3 -112.185177072372781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8950 %
Double Excitation Contribution : 4.1050 %
||T1||/||T2|| : 4.8333
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 | 16 | | 0.684259 |
| 3 2 | 1 1 | 11 | | -0.684254 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.072032 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.072031 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.072033 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.072032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0555 %
Double Excitation Contribution : 4.9445 %
||T1||/||T2|| : 4.3846
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 | 16 | | 0.681947 |
| 3 2 | 1 1 | 11 | | 0.681962 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.083527 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.077063 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.077061 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.083525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194993
Printed all double excitations greater than 0.044473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1747 %
Double Excitation Contribution : 7.8253 %
||T1||/||T2|| : 3.4321
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 | 17 | | 0.670860 |
| 3 2 | 2 1 | 12 | | 0.670903 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.107577 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.106657 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.106651 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.107571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192015
Printed all double excitations greater than 0.055948
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3023254177 8.2266930976
2 0.3281685637 8.9299208711
3 0.8629420414 23.4818474387
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.747995009833573
@@ 4 2 -112.722151863886822
@@ 4 3 -112.187378386164767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9072 %
Double Excitation Contribution (+/-): 0.2184 % / 0.8744 %
||T1||/||T2|| : 9.5134
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 | 16 | | 0.693487 |
| 3 2 | 1 1 | 11 | | 0.693483 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.033359 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.030115 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.030114 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.033356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6310 %
Double Excitation Contribution (+/-): 0.2454 % / 1.1236 %
||T1||/||T2|| : 8.4879
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 | 16 | | -0.693938 |
| 3 2 | 1 1 | 11 | | 0.693940 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.039676 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033118 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.033118 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.039675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6860 %
Double Excitation Contribution (+/-): 0.5323 % / 1.7818 %
||T1||/||T2|| : 6.4973
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 | 17 | | 0.690164 |
| 3 2 | 2 1 | 12 | | 0.690216 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.034847 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.051906 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.051416 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.034843 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.051410 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.051900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030424
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -113.0503204275368745
Iter. 1: Coupled cluster CCSD energy : -113.0288869685653594
Iter. 2: Coupled cluster CCSD energy : -113.0383981022039990
Iter. 3: Coupled cluster CCSD energy : -113.0414058486590676
Iter. 4: Coupled cluster CCSD energy : -113.0416508375948865
Iter. 5: Coupled cluster CCSD energy : -113.0416817500147744
Iter. 6: Coupled cluster CCSD energy : -113.0416564284532512
Iter. 7: Coupled cluster CCSD energy : -113.0416488335917080
Iter. 8: Coupled cluster CCSD energy : -113.0416472597177346
Iter. 9: Coupled cluster CCSD energy : -113.0416466386267160
Iter. 10: Coupled cluster CCSD energy : -113.0416466489681824
Iter. 11: Coupled cluster CCSD energy : -113.0416465277276643
Iter. 12: Coupled cluster CCSD energy : -113.0416465186039829
CCSD energy converged to within 0.10D-07 is -113.041646518604
Final 2-norm of the CC vector function: 1.69356599D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7257434317
Total RSTAR energy: -113.0503204275
Total CCSD energy: -113.0416465186
+--------------------------------------------+
! 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: 3902
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 0.3205087672 8.7214872065
2 0.4826032646 13.1323028551
3 0.6062545043 16.4970242462
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.721137751419050
@@ 1 2 -112.559043253965328
@@ 1 3 -112.435392014277497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1169 %
Double Excitation Contribution : 5.8831 %
||T1||/||T2|| : 3.9997
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 | 56 | | -0.677776 |
| 3 3 | 1 1 | 61 | | 0.677776 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.111757 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.111757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194028
Printed all double excitations greater than 0.048510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1076 %
Double Excitation Contribution : 6.8924 %
||T1||/||T2|| : 3.6754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.313999 |
| 2 2 | 1 1 | 56 | | 0.619226 |
| 3 3 | 1 1 | 61 | | 0.619226 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.104574 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.106291 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.104574 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.068689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.192985
Printed all double excitations greater than 0.052507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1180 %
Double Excitation Contribution : 7.8820 %
||T1||/||T2|| : 3.4186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.901132 |
| 2 2 | 1 1 | 56 | | -0.212042 |
| 3 3 | 1 1 | 61 | | -0.212042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.096523 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.064754 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.064434 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.064754 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.064434 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.060691 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.060691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191956
Printed all double excitations greater than 0.056150
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.2520801812 6.8594506627
2 0.2869777265 7.8090611754
3 0.5389572245 14.6657721087
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.789566337391577
@@ 1 2 -112.754668792108276
@@ 1 3 -112.502689294101003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9727 %
Double Excitation Contribution (+/-): 0.5142 % / 0.5131 %
||T1||/||T2|| : 9.8154
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 | 56 | | 0.691066 |
| 3 3 | 1 1 | 61 | | 0.691066 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.054115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6760 %
Double Excitation Contribution (+/-): 0.1570 % / 1.1669 %
||T1||/||T2|| : 8.6331
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 | 56 | | 0.692265 |
| 3 3 | 1 1 | 61 | | -0.692265 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.075106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2340 %
Double Excitation Contribution (+/-): 0.2284 % / 1.5376 %
||T1||/||T2|| : 7.4583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.972146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.030561 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.033112 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.034890 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.033112 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.034890 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.027031 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.032918 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.027031 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.032918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026578
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2950833590 8.0296266563
2 0.4868735959 13.2485044795
3 0.6381649199 17.3653508236
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.746563159581271
@@ 2 2 -112.554772922711479
@@ 2 3 -112.403481598744051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6861 %
Double Excitation Contribution : 5.3139 %
||T1||/||T2|| : 4.2212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.946035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.109765 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.072710 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.056717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.194614
Printed all double excitations greater than 0.046104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0013 %
Double Excitation Contribution : 19.9987 %
||T1||/||T2|| : 2.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.871455 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.321012 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.155858 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.173527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.178887
Printed all double excitations greater than 0.089440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4256 %
Double Excitation Contribution : 12.5744 %
||T1||/||T2|| : 2.6368
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 | 26 | | 0.920969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.126736 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.079901 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.080180 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.206817 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.123244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.187003
Printed all double excitations greater than 0.070921
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.2155954100 5.8666495365
2 0.4250157882 11.5652679077
3 0.5682708702 15.4634369856
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.826051108563334
@@ 2 2 -112.616630730415295
@@ 2 3 -112.473375648359166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9391 %
Double Excitation Contribution (+/-): 0.1793 % / 0.8816 %
||T1||/||T2|| : 9.6571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.977022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.033242 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.030164 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.032430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4509 %
Double Excitation Contribution (+/-): 0.3675 % / 2.1816 %
||T1||/||T2|| : 6.1829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.968876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.047610 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035320 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.034201 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.076977 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.058436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197434
Printed all double excitations greater than 0.031932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9683 %
Double Excitation Contribution (+/-): 12.8862 % / 70.1455 %
||T1||/||T2|| : 0.4521
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 | 26 | | 0.331626 |
| 1 2 | 3 1 | 28 | | -0.086514 |
| 2 1 | 1 4 | 16 | | 0.155806 |
| 2 1 | 1 5 | 21 | | 0.103890 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.470903 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.335435 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.623192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.082385
Printed all double excitations greater than 0.182243
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2950833590 8.0296266563
2 0.4868735959 13.2485044795
3 0.6381649199 17.3653508236
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.746563159581271
@@ 3 2 -112.554772922711479
@@ 3 3 -112.403481598744051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6861 %
Double Excitation Contribution : 5.3139 %
||T1||/||T2|| : 4.2212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.946035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.072710 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.109765 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.056717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.194614
Printed all double excitations greater than 0.046104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0013 %
Double Excitation Contribution : 19.9987 %
||T1||/||T2|| : 2.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.871455 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.155858 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.321012 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.173527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.178887
Printed all double excitations greater than 0.089440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4256 %
Double Excitation Contribution : 12.5744 %
||T1||/||T2|| : 2.6368
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 | 28 | | 0.920969 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.079901 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.080180 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.126736 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.123244 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.206817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.187003
Printed all double excitations greater than 0.070921
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.2155954100 5.8666495365
2 0.4250157882 11.5652679077
3 0.5682708702 15.4634369856
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.826051108563348
@@ 3 2 -112.616630730415295
@@ 3 3 -112.473375648359166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9391 %
Double Excitation Contribution (+/-): 0.1793 % / 0.8816 %
||T1||/||T2|| : 9.6571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.977022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.033242 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.030164 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.032430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4509 %
Double Excitation Contribution (+/-): 0.3675 % / 2.1816 %
||T1||/||T2|| : 6.1829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.968876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035320 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.047610 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.076977 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.034201 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.058436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197434
Printed all double excitations greater than 0.031932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9683 %
Double Excitation Contribution (+/-): 12.8862 % / 70.1455 %
||T1||/||T2|| : 0.4521
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 | 28 | | 0.331626 |
| 1 3 | 3 1 | 30 | | -0.086514 |
| 3 1 | 1 4 | 16 | | 0.155806 |
| 3 1 | 1 5 | 21 | | 0.103890 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.470903 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.335435 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.623192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.082385
Printed all double excitations greater than 0.182243
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.3158848024 8.5956627232
2 0.3205088917 8.7214905936
3 0.6723654827 18.2959954799
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.725761716240825
@@ 4 2 -112.721137626947126
@@ 4 3 -112.369281035880363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1055 %
Double Excitation Contribution : 5.8945 %
||T1||/||T2|| : 3.9956
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 | 16 | | 0.677279 |
| 3 2 | 1 1 | 11 | | -0.677279 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.093318 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.093318 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.093318 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.093318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194016
Printed all double excitations greater than 0.048557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4201 %
Double Excitation Contribution : 8.5799 %
||T1||/||T2|| : 3.2642
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 | 16 | | 0.667995 |
| 3 2 | 1 1 | 11 | | 0.667995 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.076738 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.115562 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.104734 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.104734 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.115562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.191228
Printed all double excitations greater than 0.058583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1655 %
Double Excitation Contribution : 98.8345 %
||T1||/||T2|| : 0.1086
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 | 16 | | 0.039103 |
| 3 2 | 1 1 | 11 | | 0.039103 |
| 4 1 | 1 4 | 7 | | 0.028171 |
| 4 1 | 1 5 | 9 | | -0.087607 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.908343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9147
Printed all single excitations greater than 0.021591
Printed all double excitations greater than 0.198831
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.2869722110 7.8089110921
2 0.3072420403 8.3604812032
3 0.6262935322 17.0423139318
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.754674307567626
@@ 4 2 -112.734404478336231
@@ 4 3 -112.415352986446223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6759 %
Double Excitation Contribution (+/-): 0.1572 % / 1.1670 %
||T1||/||T2|| : 8.6326
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 | 16 | | 0.692266 |
| 3 2 | 1 1 | 11 | | 0.692266 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042376 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.032733 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.032733 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9565 %
Double Excitation Contribution (+/-): 0.1707 % / 1.8728 %
||T1||/||T2|| : 6.9236
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 | 16 | | -0.691033 |
| 3 2 | 1 1 | 11 | | 0.691033 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.039972 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.053810 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.038181 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.038181 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.053810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4176 %
Double Excitation Contribution (+/-): 7.1015 % / 91.4809 %
||T1||/||T2|| : 0.1199
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 | 16 | | -0.082711 |
| 3 2 | 1 1 | 11 | | 0.082711 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.248952 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.866485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9091
Printed all single excitations greater than 0.023813
Printed all double excitations greater than 0.198577
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -113.0416465186039829
Iter. 1: Coupled cluster CC3 energy : -113.0589763053064445
Iter. 2: Coupled cluster CC3 energy : -113.0570182447423377
Iter. 3: Coupled cluster CC3 energy : -113.0576687348153797
Iter. 4: Coupled cluster CC3 energy : -113.0578484860969013
Iter. 5: Coupled cluster CC3 energy : -113.0578464452970735
Iter. 6: Coupled cluster CC3 energy : -113.0578557599803986
Iter. 7: Coupled cluster CC3 energy : -113.0578564092736258
Iter. 8: Coupled cluster CC3 energy : -113.0578565042634551
Iter. 9: Coupled cluster CC3 energy : -113.0578565035253860
CC3 energy converged to within 0.10D-07 is -113.057856503525
Final 2-norm of the CC vector function: 8.83269996D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7257434317
Total RSTAR energy: -113.0416465186
Total CC3 energy: -113.0578565035
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.606255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3218803609 8.7588101712
2 0.4770403777 12.9809290012
3 0.5938946054 16.1606942869
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.735976142584803
@@ 1 2 -112.580816125828420
@@ 1 3 -112.463961898155418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7538 %
Double Excitation Contribution : 7.2462 %
||T1||/||T2|| : 3.5778
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 | 56 | | -0.673120 |
| 3 3 | 1 1 | 61 | | 0.673120 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.127358 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.053983 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.127358 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.053983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192618
Printed all double excitations greater than 0.053837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6747 %
Double Excitation Contribution : 10.3253 %
||T1||/||T2|| : 2.9470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.320077 |
| 2 2 | 1 1 | 56 | | 0.604385 |
| 3 3 | 1 1 | 61 | | 0.604385 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.132892 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.142935 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.132892 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.096601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.189393
Printed all double excitations greater than 0.064266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9164 %
Double Excitation Contribution : 13.0836 %
||T1||/||T2|| : 2.5774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.887945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.100785 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.074453 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.074113 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.074453 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.074113 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.138876 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.138876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.186458
Printed all double excitations greater than 0.072342
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321917 8.759799
2 0.477008 12.980043
3 0.593979 16.162992
Converged root to diff. -0.000084 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.463877448307358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7650 %
Double Excitation Contribution : 7.2350 %
||T1||/||T2|| : 3.5807
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 | 56 | | -0.673161 |
| 3 3 | 1 1 | 61 | | 0.673161 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.127223 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.053915 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.127223 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.053915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192629
Printed all double excitations greater than 0.053796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7100 %
Double Excitation Contribution : 10.2900 %
||T1||/||T2|| : 2.9527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.319699 |
| 2 2 | 1 1 | 56 | | 0.604634 |
| 3 3 | 1 1 | 61 | | 0.604634 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.132630 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.142461 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.132630 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.096492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.189431
Printed all double excitations greater than 0.064156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9920 %
Double Excitation Contribution : 13.0080 %
||T1||/||T2|| : 2.5860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.888347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.100801 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.074409 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.074077 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.074409 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.074077 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.137921 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.137921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.186539
Printed all double excitations greater than 0.072133
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.477008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322260 8.769150
2 0.476775 12.973721
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.476775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322261 8.769158
2 0.476775 12.973704
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.581081621482639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8710 %
Double Excitation Contribution : 7.1290 %
||T1||/||T2|| : 3.6093
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 | 56 | | -0.673547 |
| 3 3 | 1 1 | 61 | | 0.673547 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.125921 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.125921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.192739
Printed all double excitations greater than 0.053400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0209 %
Double Excitation Contribution : 9.9791 %
||T1||/||T2|| : 3.0035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.316679 |
| 2 2 | 1 1 | 56 | | 0.606737 |
| 3 3 | 1 1 | 61 | | 0.606737 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.130292 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.138434 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.130292 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.095237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.189759
Printed all double excitations greater than 0.063180
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322674 8.780397
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322673 8.780384
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.735183310591182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9909 %
Double Excitation Contribution : 7.0091 %
||T1||/||T2|| : 3.6424
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 | 56 | | -0.673984 |
| 3 3 | 1 1 | 61 | | 0.673984 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.124450 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.124450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192864
Printed all double excitations greater than 0.052950
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.538957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2588124823 7.0426458941
2 0.2916881752 7.9372390049
3 0.5289122616 14.3924347630
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.799044021227701
@@ 1 2 -112.766168328324909
@@ 1 3 -112.528944241954150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6922 %
Double Excitation Contribution (+/-): 0.7418 % / 0.5660 %
||T1||/||T2|| : 8.6869
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 | 56 | | 0.690424 |
| 3 3 | 1 1 | 61 | | 0.690424 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.068781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2891 %
Double Excitation Contribution (+/-): 0.1683 % / 1.5426 %
||T1||/||T2|| : 7.5794
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 | 56 | | 0.691152 |
| 3 3 | 1 1 | 61 | | -0.691152 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.091706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7466 %
Double Excitation Contribution (+/-): 0.2645 % / 1.9888 %
||T1||/||T2|| : 6.5862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.969930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.031984 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.037287 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.039708 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.037287 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.039708 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.036307 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.040093 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.036307 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.040093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030022
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.528912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258806 7.042462
2 0.291694 7.937410
3 0.528974 14.394119
Converged root to diff. -0.000062 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.528882340012501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6940 %
Double Excitation Contribution (+/-): 0.7402 % / 0.5657 %
||T1||/||T2|| : 8.6932
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 | 56 | | 0.690428 |
| 3 3 | 1 1 | 61 | | 0.690428 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.068693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2914 %
Double Excitation Contribution (+/-): 0.1681 % / 1.5405 %
||T1||/||T2|| : 7.5847
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 | 56 | | 0.691158 |
| 3 3 | 1 1 | 61 | | -0.691158 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.091616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7477 %
Double Excitation Contribution (+/-): 0.2643 % / 1.9880 %
||T1||/||T2|| : 6.5878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.969938 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.031982 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.037263 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.039702 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.037263 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.039702 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.036302 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.040088 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.036302 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.040088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030015
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258602 7.036912
2 0.291816 7.940710
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258602 7.036919
2 0.291816 7.940715
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.766040588666641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7395 %
Double Excitation Contribution (+/-): 0.6979 % / 0.5627 %
||T1||/||T2|| : 8.8505
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 | 56 | | 0.690575 |
| 3 3 | 1 1 | 61 | | 0.690575 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.066009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3513 %
Double Excitation Contribution (+/-): 0.1673 % / 1.4815 %
||T1||/||T2|| : 7.7235
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 | 56 | | 0.691367 |
| 3 3 | 1 1 | 61 | | -0.691367 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.088930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025681
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258585 7.036442
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.799272001305056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7447 %
Double Excitation Contribution (+/-): 0.6930 % / 0.5622 %
||T1||/||T2|| : 8.8693
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 | 56 | | 0.690593 |
| 3 3 | 1 1 | 61 | | 0.690593 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022408
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.638165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2905391348 7.9059720238
2 0.4680913888 12.7374146257
3 0.6002459988 16.3335244938
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.767317368770492
@@ 2 2 -112.589765114738569
@@ 2 3 -112.457610504725224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1831 %
Double Excitation Contribution : 6.8169 %
||T1||/||T2|| : 3.6972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.942551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.130994 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.090984 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.069183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.193063
Printed all double excitations greater than 0.052218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6737 %
Double Excitation Contribution : 34.3263 %
||T1||/||T2|| : 1.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.793962 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.421938 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.212946 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.243621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.162079
Printed all double excitations greater than 0.117177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9196 %
Double Excitation Contribution : 77.0804 %
||T1||/||T2|| : 0.5453
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 | 26 | | -0.197721 |
| 2 1 | 1 4 | 16 | | 0.391647 |
| 2 1 | 1 5 | 21 | | 0.146857 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.320907 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.424255 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.609980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.095749
Printed all double excitations greater than 0.175591
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290741 7.911454
2 0.468527 12.749279
3 0.601114 16.357134
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.601114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290736 7.911338
2 0.468517 12.749000
3 0.601098 16.356720
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.456758085115524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2123 %
Double Excitation Contribution : 6.7877 %
||T1||/||T2|| : 3.7057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.942604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.130536 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.090529 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.069121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.193093
Printed all double excitations greater than 0.052107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9394 %
Double Excitation Contribution : 34.0606 %
||T1||/||T2|| : 1.3914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.795476 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.420484 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.211733 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.242976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.162406
Printed all double excitations greater than 0.116723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9521 %
Double Excitation Contribution : 77.0479 %
||T1||/||T2|| : 0.5458
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 | 26 | | -0.200978 |
| 2 1 | 1 4 | 16 | | 0.390263 |
| 2 1 | 1 5 | 21 | | 0.146758 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.323558 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.422441 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.609261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.095817
Printed all double excitations greater than 0.175554
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.468517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291395 7.929257
2 0.469922 12.787225
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.469922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291389 7.929091
2 0.469908 12.786847
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.587948518992093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3051 %
Double Excitation Contribution : 6.6949 %
||T1||/||T2|| : 3.7332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.942770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.129084 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.089101 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.068867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.193189
Printed all double excitations greater than 0.051749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.7969 %
Double Excitation Contribution : 33.2031 %
||T1||/||T2|| : 1.4184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.800324 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.415702 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.207880 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.240595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.163459
Printed all double excitations greater than 0.115244
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292172 7.950391
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292169 7.950312
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.765687900382702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4129 %
Double Excitation Contribution : 6.5871 %
||T1||/||T2|| : 3.7658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.942979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.127406 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.087501 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.068541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193301
Printed all double excitations greater than 0.051331
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.568271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2111034987 5.7444184125
2 0.4210036180 11.4560912043
3 0.5059693997 13.7681277335
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.846753004778861
@@ 2 2 -112.636852885482966
@@ 2 3 -112.551887103835128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6136 %
Double Excitation Contribution (+/-): 0.2362 % / 1.1502 %
||T1||/||T2|| : 8.4340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.024659 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039911 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.039990 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.042648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8075 %
Double Excitation Contribution (+/-): 0.7930 % / 4.3995 %
||T1||/||T2|| : 4.2730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.952873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.069566 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.055077 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.061677 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.118616 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.101684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194738
Printed all double excitations greater than 0.045574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7323 %
Double Excitation Contribution (+/-): 13.6879 % / 71.5798 %
||T1||/||T2|| : 0.4157
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 | 26 | | 0.107629 |
| 2 1 | 1 4 | 16 | | 0.312465 |
| 2 1 | 1 5 | 21 | | 0.139746 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.483573 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.348556 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.634370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.076765
Printed all double excitations greater than 0.184681
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211467 5.754311
2 0.421240 11.462511
3 0.507346 13.805575
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211461 5.754141
2 0.421247 11.462718
3 0.507317 13.804801
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.550539370515196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6217 %
Double Excitation Contribution (+/-): 0.2346 % / 1.1436 %
||T1||/||T2|| : 8.4590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.024486 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039727 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.039839 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.042413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9307 %
Double Excitation Contribution (+/-): 0.7675 % / 4.3018 %
||T1||/||T2|| : 4.3274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.953696 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.068521 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.054028 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.060415 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.117113 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.100382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194865
Printed all double excitations greater than 0.045030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4799 %
Double Excitation Contribution (+/-): 13.7321 % / 71.7880 %
||T1||/||T2|| : 0.4115
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 | 26 | | 0.109522 |
| 2 1 | 1 4 | 16 | | 0.307926 |
| 2 1 | 1 5 | 21 | | 0.139244 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.483586 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.349088 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.635501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.076105
Printed all double excitations greater than 0.184954
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211928 5.766850
2 0.421547 11.470869
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211927 5.766817
2 0.421548 11.470916
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.636308095953737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6322 %
Double Excitation Contribution (+/-): 0.2329 % / 1.1349 %
||T1||/||T2|| : 8.4918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.024278 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039491 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.039622 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.042101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0835 %
Double Excitation Contribution (+/-): 0.7375 % / 4.1790 %
||T1||/||T2|| : 4.3977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.954715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.067240 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.052745 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.058913 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.115209 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.098636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195022
Printed all double excitations greater than 0.044346
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212927 5.794041
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212924 5.793952
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.844932695159500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6556 %
Double Excitation Contribution (+/-): 0.2292 % / 1.1152 %
||T1||/||T2|| : 8.5662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.023817 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038946 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.039112 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.041421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023190
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.638165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2905391348 7.9059720238
2 0.4680913888 12.7374146257
3 0.6002459988 16.3335244938
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.767317368770492
@@ 3 2 -112.589765114738569
@@ 3 3 -112.457610504725224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1831 %
Double Excitation Contribution : 6.8169 %
||T1||/||T2|| : 3.6972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.942551 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.090984 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.130994 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.069183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.193063
Printed all double excitations greater than 0.052218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6737 %
Double Excitation Contribution : 34.3263 %
||T1||/||T2|| : 1.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.793962 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.212946 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.421938 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.243621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.162079
Printed all double excitations greater than 0.117177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9196 %
Double Excitation Contribution : 77.0804 %
||T1||/||T2|| : 0.5453
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 | 28 | | -0.197721 |
| 3 1 | 1 4 | 16 | | 0.391647 |
| 3 1 | 1 5 | 21 | | 0.146857 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.320907 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.609980 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.424255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.095749
Printed all double excitations greater than 0.175591
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290741 7.911454
2 0.468527 12.749279
3 0.601114 16.357134
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.601114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290736 7.911338
2 0.468517 12.749000
3 0.601098 16.356720
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.456758085115524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2123 %
Double Excitation Contribution : 6.7877 %
||T1||/||T2|| : 3.7057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.942604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.090529 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.130536 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.069121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.193093
Printed all double excitations greater than 0.052107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9394 %
Double Excitation Contribution : 34.0606 %
||T1||/||T2|| : 1.3914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.795476 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.211733 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.420484 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.242976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.162406
Printed all double excitations greater than 0.116723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9521 %
Double Excitation Contribution : 77.0479 %
||T1||/||T2|| : 0.5458
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 | 28 | | -0.200978 |
| 3 1 | 1 4 | 16 | | 0.390263 |
| 3 1 | 1 5 | 21 | | 0.146758 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.323558 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.609261 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.422441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.095817
Printed all double excitations greater than 0.175554
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.468517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291395 7.929257
2 0.469922 12.787225
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.469922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291389 7.929091
2 0.469908 12.786847
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.587948518992093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3051 %
Double Excitation Contribution : 6.6949 %
||T1||/||T2|| : 3.7332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.942770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.089101 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.129084 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.068867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.193189
Printed all double excitations greater than 0.051749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.7969 %
Double Excitation Contribution : 33.2031 %
||T1||/||T2|| : 1.4184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.800324 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.207880 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.415702 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.240595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.163459
Printed all double excitations greater than 0.115244
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292172 7.950391
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292169 7.950312
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.765687900382702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4129 %
Double Excitation Contribution : 6.5871 %
||T1||/||T2|| : 3.7658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.942979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.087501 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.127406 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.068541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.193301
Printed all double excitations greater than 0.051331
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.568271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2111034987 5.7444184125
2 0.4210036180 11.4560912043
3 0.5059693997 13.7681277335
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.846753004778847
@@ 3 2 -112.636852885482966
@@ 3 3 -112.551887103835128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6136 %
Double Excitation Contribution (+/-): 0.2362 % / 1.1502 %
||T1||/||T2|| : 8.4340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039911 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.039990 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.042648 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.024659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8075 %
Double Excitation Contribution (+/-): 0.7930 % / 4.3995 %
||T1||/||T2|| : 4.2730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.952873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.055077 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.069566 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.118616 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.061677 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.101684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194738
Printed all double excitations greater than 0.045574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7323 %
Double Excitation Contribution (+/-): 13.6879 % / 71.5798 %
||T1||/||T2|| : 0.4157
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 | 28 | | 0.107629 |
| 3 1 | 1 4 | 16 | | 0.312465 |
| 3 1 | 1 5 | 21 | | 0.139746 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.483573 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.348556 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.634370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.076765
Printed all double excitations greater than 0.184681
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211467 5.754311
2 0.421240 11.462511
3 0.507346 13.805575
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211461 5.754141
2 0.421247 11.462718
3 0.507317 13.804801
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.550539370515196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6217 %
Double Excitation Contribution (+/-): 0.2346 % / 1.1436 %
||T1||/||T2|| : 8.4590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039727 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.039839 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.042413 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.024486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9307 %
Double Excitation Contribution (+/-): 0.7675 % / 4.3018 %
||T1||/||T2|| : 4.3274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.953696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.054028 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.068521 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.117113 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.060415 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.100382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194865
Printed all double excitations greater than 0.045030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4799 %
Double Excitation Contribution (+/-): 13.7321 % / 71.7880 %
||T1||/||T2|| : 0.4115
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 | 28 | | 0.109522 |
| 3 1 | 1 4 | 16 | | 0.307926 |
| 3 1 | 1 5 | 21 | | 0.139244 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.483586 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.349088 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.635501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.076105
Printed all double excitations greater than 0.184954
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211928 5.766850
2 0.421547 11.470869
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211927 5.766817
2 0.421548 11.470916
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.636308095953737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6322 %
Double Excitation Contribution (+/-): 0.2329 % / 1.1349 %
||T1||/||T2|| : 8.4918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039491 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.039622 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.042101 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.024278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0835 %
Double Excitation Contribution (+/-): 0.7375 % / 4.1790 %
||T1||/||T2|| : 4.3977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.954715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.052745 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.067240 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.115209 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.058913 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.098636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195022
Printed all double excitations greater than 0.044346
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212927 5.794041
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212924 5.793952
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.844932695159500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6556 %
Double Excitation Contribution (+/-): 0.2292 % / 1.1152 %
||T1||/||T2|| : 8.5662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038946 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.039112 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.041421 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.023817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023190
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.672365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3177915851 8.6475489196
2 0.3216712832 8.7531208755
3 0.5902172427 16.0606281584
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.740064918469542
@@ 4 2 -112.736185220360099
@@ 4 3 -112.467639260825877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1722 %
Double Excitation Contribution : 7.8278 %
||T1||/||T2|| : 3.4315
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 | 16 | | 0.670484 |
| 3 2 | 1 1 | 11 | | -0.670484 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.112499 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.112499 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.112499 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.112499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192013
Printed all double excitations greater than 0.055957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2005 %
Double Excitation Contribution : 10.7995 %
||T1||/||T2|| : 2.8740
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 | 16 | | 0.660100 |
| 3 2 | 1 1 | 11 | | 0.660100 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.093861 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.132087 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.119408 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.119408 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.132087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.188892
Printed all double excitations greater than 0.065725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1411 %
Double Excitation Contribution : 98.8589 %
||T1||/||T2|| : 0.1074
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 | 16 | | 0.052045 |
| 3 2 | 1 1 | 11 | | 0.052045 |
| 4 1 | 1 4 | 7 | | 0.028382 |
| 4 1 | 1 5 | 9 | | -0.070816 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.222357 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.222357 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.896294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.021365
Printed all double excitations greater than 0.198856
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317956 8.652020
2 0.321930 8.760152
3 0.592836 16.131895
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.592836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317949 8.651843
2 0.321921 8.759911
3 0.592755 16.129696
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.465101052684460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2856 %
Double Excitation Contribution : 7.7144 %
||T1||/||T2|| : 3.4587
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 | 16 | | 0.670899 |
| 3 2 | 1 1 | 11 | | -0.670899 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.111403 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.111403 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.111403 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.111403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192131
Printed all double excitations greater than 0.055549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3314 %
Double Excitation Contribution : 10.6686 %
||T1||/||T2|| : 2.8937
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 | 16 | | 0.660585 |
| 3 2 | 1 1 | 11 | | 0.660585 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.093026 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.131086 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118509 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.118509 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.131086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.189031
Printed all double excitations greater than 0.065326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1318 %
Double Excitation Contribution : 98.8682 %
||T1||/||T2|| : 0.1070
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 | 16 | | 0.051317 |
| 3 2 | 1 1 | 11 | | 0.051317 |
| 4 1 | 1 4 | 7 | | 0.028443 |
| 4 1 | 1 5 | 9 | | -0.071234 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.221282 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.221282 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.896532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.021277
Printed all double excitations greater than 0.198865
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318458 8.665685
2 0.322673 8.780386
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318457 8.665643
2 0.322671 8.780331
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.735185275631991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5869 %
Double Excitation Contribution : 7.4131 %
||T1||/||T2|| : 3.5341
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 | 16 | | 0.672000 |
| 3 2 | 1 1 | 11 | | -0.672000 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.108456 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.108456 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.108456 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.108456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192444
Printed all double excitations greater than 0.054454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6847 %
Double Excitation Contribution : 10.3153 %
||T1||/||T2|| : 2.9486
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 | 16 | | 0.661894 |
| 3 2 | 1 1 | 11 | | 0.661894 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.090684 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.128345 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.116108 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.116108 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.128345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.189404
Printed all double excitations greater than 0.064235
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318465 8.665877
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.739391378300382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5869 %
Double Excitation Contribution : 7.4131 %
||T1||/||T2|| : 3.5341
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 | 16 | | 0.672000 |
| 3 2 | 1 1 | 11 | | -0.672000 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.108456 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.108456 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.108456 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.108456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192444
Printed all double excitations greater than 0.054454
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.626294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2916559120 7.9363610788
2 0.3091079247 8.4112545008
3 0.5406771160 14.7125727367
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.766200591514661
@@ 4 2 -112.748748578844484
@@ 4 3 -112.517179387537411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2620 %
Double Excitation Contribution (+/-): 0.1686 % / 1.5694 %
||T1||/||T2|| : 7.5190
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 | 16 | | 0.691057 |
| 3 2 | 1 1 | 11 | | 0.691057 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.052400 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.040509 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.040509 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.052400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3528 %
Double Excitation Contribution (+/-): 0.1917 % / 2.4555 %
||T1||/||T2|| : 6.0643
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 | 16 | | -0.689156 |
| 3 2 | 1 1 | 11 | | 0.689156 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.050531 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.063479 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044662 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.044662 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.063479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3992 %
Double Excitation Contribution (+/-): 8.0918 % / 89.5090 %
||T1||/||T2|| : 0.1568
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 | 16 | | -0.107562 |
| 3 2 | 1 1 | 11 | | 0.107562 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.216242 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.268265 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.216242 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.841707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.030979
Printed all double excitations greater than 0.197586
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291687 7.937213
2 0.309311 8.416781
3 0.543519 14.789896
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291693 7.937375
2 0.309314 8.416874
3 0.543428 14.787418
Converged root to diff. 0.000091 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.514428891196175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2886 %
Double Excitation Contribution (+/-): 0.1682 % / 1.5432 %
||T1||/||T2|| : 7.5784
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 | 16 | | 0.691149 |
| 3 2 | 1 1 | 11 | | 0.691149 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.051789 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.039942 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.039942 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.051789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3908 %
Double Excitation Contribution (+/-): 0.1909 % / 2.4183 %
||T1||/||T2|| : 6.1095
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 | 16 | | -0.689290 |
| 3 2 | 1 1 | 11 | | 0.689290 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.049987 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.062863 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044145 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.044145 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.062863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.032306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3361 %
Double Excitation Contribution (+/-): 8.0706 % / 89.5933 %
||T1||/||T2|| : 0.1547
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 | 16 | | -0.106150 |
| 3 2 | 1 1 | 11 | | 0.106150 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.214970 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.267865 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.214970 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.842546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.030569
Printed all double excitations greater than 0.197650
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291805 7.940427
2 0.309818 8.430584
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291806 7.940448
2 0.309819 8.430597
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.748037738039102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3474 %
Double Excitation Contribution (+/-): 0.1673 % / 1.4853 %
||T1||/||T2|| : 7.7143
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 | 16 | | 0.691354 |
| 3 2 | 1 1 | 11 | | 0.691354 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.050401 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.038701 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.038701 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.050401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4761 %
Double Excitation Contribution (+/-): 0.1892 % / 2.3347 %
||T1||/||T2|| : 6.2146
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 | 16 | | -0.689592 |
| 3 2 | 1 1 | 11 | | 0.689592 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.048728 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.061441 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.043020 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.043020 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.061441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031773
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291821 7.940863
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.766035131002482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3504 %
Double Excitation Contribution (+/-): 0.1672 % / 1.4824 %
||T1||/||T2|| : 7.7216
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 | 16 | | 0.691364 |
| 3 2 | 1 1 | 11 | | 0.691364 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.050339 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.038643 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.038643 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.050339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025687
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7257434317
Total MP2 energy: -113.0386681431
Total CC2 energy: -113.0503204275
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3435774 | 9.34922 | 75406.530 | 96.49 |
| ^1A1 | 2 | 0.4657750 | 12.67438 | 102225.793 | 93.81 |
| ^1A1 | 3 | 0.6034280 | 16.42011 | 132437.143 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2691333 | 7.32349 | 59067.921 | 99.06 |
| ^3A1 | 2 | 0.3023288 | 8.22679 | 66353.507 | 98.91 |
| ^3A1 | 3 | 0.5396929 | 14.68579 | 118448.906 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2974047 | 8.09279 | 65272.792 | 95.93 |
| ^1B1 | 2 | 0.5003106 | 13.61414 | 109805.480 | 92.08 |
| ^1B1 | 3 | 0.6518372 | 17.73739 | 143061.717 | 95.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2188592 | 5.95546 | 48034.032 | 99.22 |
| ^3B1 | 2 | 0.4264066 | 11.60311 | 93585.435 | 97.96 |
| ^3B1 | 3 | 0.6181074 | 16.81956 | 135658.884 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2974047 | 8.09279 | 65272.792 | 95.93 |
| ^1B2 | 2 | 0.5003106 | 13.61414 | 109805.480 | 92.08 |
| ^1B2 | 3 | 0.6518372 | 17.73739 | 143061.717 | 95.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2188592 | 5.95546 | 48034.032 | 99.22 |
| ^3B2 | 2 | 0.4264066 | 11.60311 | 93585.435 | 97.96 |
| ^3B2 | 3 | 0.6181074 | 16.81956 | 135658.884 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3312680 | 9.01426 | 72704.925 | 95.90 |
| ^1A2 | 2 | 0.3435771 | 9.34921 | 75406.454 | 95.06 |
| ^1A2 | 3 | 0.8651434 | 23.54175 | 189877.017 | 92.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3023254 | 8.22669 | 66352.759 | 98.91 |
| ^3A2 | 2 | 0.3281686 | 8.92992 | 72024.674 | 98.63 |
| ^3A2 | 3 | 0.8629420 | 23.48185 | 189393.885 | 97.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7067429937
2 ^1A1 -112.5845454370
3 ^1A1 -112.4468923995
1 ^3A1 -112.7811871758
2 ^3A1 -112.7479916004
3 ^3A1 -112.5106274984
1 ^1B1 -112.7529157007
2 ^1B1 -112.5500098449
3 ^1B1 -112.3984832754
1 ^3B1 -112.8314612728
2 ^3B1 -112.6239138063
3 ^3B1 -112.4322130642
1 ^1B2 -112.7529157007
2 ^1B2 -112.5500098449
3 ^1B2 -112.3984832754
1 ^3B2 -112.8314612728
2 ^3B2 -112.6239138063
3 ^3B2 -112.4322130642
1 ^1A2 -112.7190524113
2 ^1A2 -112.7067433409
3 ^1A2 -112.1851770724
1 ^3A2 -112.7479950098
2 ^3A2 -112.7221518639
3 ^3A2 -112.1873783862
Total SCF energy: -112.7257434317
Total RSTAR energy: -113.0503204275
Total CCSD energy: -113.0416465186
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3205088 | 8.72149 | 70343.543 | 94.12 |
| ^1A1 | 2 | 0.4826033 | 13.13230 | 105919.173 | 93.11 |
| ^1A1 | 3 | 0.6062545 | 16.49702 | 133057.483 | 92.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2520802 | 6.85945 | 55325.204 | 98.97 |
| ^3A1 | 2 | 0.2869777 | 7.80906 | 62984.330 | 98.68 |
| ^3A1 | 3 | 0.5389572 | 14.66577 | 118287.437 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2950834 | 8.02963 | 64763.311 | 94.69 |
| ^1B1 | 2 | 0.4868736 | 13.24850 | 106856.402 | 80.00 |
| ^1B1 | 3 | 0.6381649 | 17.36535 | 140061.009 | 87.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2155954 | 5.86665 | 47317.723 | 98.94 |
| ^3B1 | 2 | 0.4250158 | 11.56527 | 93280.183 | 97.45 |
| ^3B1 | 3 | 0.5682709 | 15.46344 | 124721.039 | 16.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2950834 | 8.02963 | 64763.311 | 94.69 |
| ^1B2 | 2 | 0.4868736 | 13.24850 | 106856.402 | 80.00 |
| ^1B2 | 3 | 0.6381649 | 17.36535 | 140061.009 | 87.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2155954 | 5.86665 | 47317.723 | 98.94 |
| ^3B2 | 2 | 0.4250158 | 11.56527 | 93280.183 | 97.45 |
| ^3B2 | 3 | 0.5682709 | 15.46344 | 124721.039 | 16.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3158848 | 8.59566 | 69328.700 | 94.11 |
| ^1A2 | 2 | 0.3205089 | 8.72149 | 70343.570 | 91.42 |
| ^1A2 | 3 | 0.6723655 | 18.29600 | 147567.165 | 1.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2869722 | 7.80891 | 62983.120 | 98.68 |
| ^3A2 | 2 | 0.3072420 | 8.36048 | 67431.833 | 97.96 |
| ^3A2 | 3 | 0.6262935 | 17.04231 | 137455.541 | 1.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7211377514
2 ^1A1 -112.5590432540
3 ^1A1 -112.4353920143
1 ^3A1 -112.7895663374
2 ^3A1 -112.7546687921
3 ^3A1 -112.5026892941
1 ^1B1 -112.7465631596
2 ^1B1 -112.5547729227
3 ^1B1 -112.4034815987
1 ^3B1 -112.8260511086
2 ^3B1 -112.6166307304
3 ^3B1 -112.4733756484
1 ^1B2 -112.7465631596
2 ^1B2 -112.5547729227
3 ^1B2 -112.4034815987
1 ^3B2 -112.8260511086
2 ^3B2 -112.6166307304
3 ^3B2 -112.4733756484
1 ^1A2 -112.7257617162
2 ^1A2 -112.7211376269
3 ^1A2 -112.3692810359
1 ^3A2 -112.7546743076
2 ^3A2 -112.7344044783
3 ^3A2 -112.4153529864
Total SCF energy: -112.7257434317
Total RSTAR energy: -113.0416465186
Total CC3 energy: -113.0578565035
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3226732 | 8.78038 | 70818.579 | 92.99 |
| ^1A1 | 2 | 0.4767749 | 12.97370 | 104639.991 | 90.02 |
| ^1A1 | 3 | 0.5939791 | 16.16299 | 130363.333 | 86.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2585845 | 7.03644 | 56752.738 | 98.74 |
| ^3A1 | 2 | 0.2918159 | 7.94071 | 64046.190 | 98.35 |
| ^3A1 | 3 | 0.5289742 | 14.39412 | 116096.408 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2921686 | 7.95031 | 64123.596 | 93.41 |
| ^1B1 | 2 | 0.4699080 | 12.78685 | 103132.881 | 66.80 |
| ^1B1 | 3 | 0.6010984 | 16.35672 | 131925.853 | 22.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2129238 | 5.79395 | 46731.374 | 98.66 |
| ^3B1 | 2 | 0.4215484 | 11.47092 | 92519.181 | 95.08 |
| ^3B1 | 3 | 0.5073171 | 13.80480 | 111343.240 | 14.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2921686 | 7.95031 | 64123.596 | 93.41 |
| ^1B2 | 2 | 0.4699080 | 12.78685 | 103132.881 | 66.80 |
| ^1B2 | 3 | 0.6010984 | 16.35672 | 131925.853 | 22.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2129238 | 5.79395 | 46731.374 | 98.66 |
| ^3B2 | 2 | 0.4215484 | 11.47092 | 92519.181 | 95.08 |
| ^3B2 | 3 | 0.5073171 | 13.80480 | 111343.240 | 14.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3184651 | 8.66588 | 69895.015 | 92.59 |
| ^1A2 | 2 | 0.3226712 | 8.78033 | 70818.148 | 89.68 |
| ^1A2 | 3 | 0.5927555 | 16.12970 | 130094.783 | 1.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2918214 | 7.94086 | 64047.388 | 98.35 |
| ^3A2 | 2 | 0.3098188 | 8.43060 | 67997.359 | 97.48 |
| ^3A2 | 3 | 0.5434276 | 14.78742 | 119268.574 | 2.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7351833106
2 ^1A1 -112.5810816215
3 ^1A1 -112.4638774483
1 ^3A1 -112.7992720013
2 ^3A1 -112.7660405887
3 ^3A1 -112.5288823400
1 ^1B1 -112.7656879004
2 ^1B1 -112.5879485190
3 ^1B1 -112.4567580851
1 ^3B1 -112.8449326952
2 ^3B1 -112.6363080960
3 ^3B1 -112.5505393705
1 ^1B2 -112.7656879004
2 ^1B2 -112.5879485190
3 ^1B2 -112.4567580851
1 ^3B2 -112.8449326952
2 ^3B2 -112.6363080960
3 ^3B2 -112.5505393705
1 ^1A2 -112.7393913783
2 ^1A2 -112.7351852756
3 ^1A2 -112.4651010527
1 ^3A2 -112.7660351310
2 ^3A2 -112.7480377380
3 ^3A2 -112.5144288912
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1619.448 215.399
Date and time (Linux) : Wed Oct 9 14:40:34 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 27 minutes 0 seconds
Total wall time used in DALTON: 3 minutes 35 seconds
Date and time (Linux) : Wed Oct 9 14:40:34 2019
Host name : nazare070.cluster
Reference in New Issue Copy Permalink