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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:36:51 2019
Host name : nazare064.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 1.600
*******************************************************************
*********** 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 0.68583884 Isotope 1
6 : 0.00000000 0.00000000 -0.91416116 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 -0.9141611611
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6858388389
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.915031 0.000000 1.000000 0.000000
IC 4.915031 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 102823.16 MHz ( 3.429811 cm-1)
@ Nuclear repulsion energy : 30.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00174375 0.00443216 0.01478409
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: 0.08 seconds
Total wall time used in HERMIT: 0.04 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
-20.694945 -11.381309 -1.685329 -0.783329 -0.390735
-0.069253
Huckel EWMO eigenvalues for symmetry : 2
-0.784347 -0.238753
Huckel EWMO eigenvalues for symmetry : 3
-0.784347 -0.238753
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:36:51 2019
Host name : nazare064.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 -111.819787017 3.30D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.991915
@ MULPOP C -0.09; O 0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.352214777 8.87D-01 -5.32D-01 5 1 1 0
Virial theorem: -V/T = 1.963921
@ MULPOP C -0.06; O 0.06;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.381722989 2.02D-01 -2.95D-02 5 1 1 0
Virial theorem: -V/T = 1.974965
@ MULPOP C -0.22; O 0.22;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.384385430 7.63D-02 -2.66D-03 5 1 1 0
Virial theorem: -V/T = 1.973945
@ MULPOP C -0.18; O 0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.384693045 1.15D-02 -3.08D-04 5 1 1 0
Virial theorem: -V/T = 1.974459
@ MULPOP C -0.21; O 0.21;
-----------------------------------------------------------------------------
@ 6 -112.384703295 1.12D-03 -1.03D-05 5 1 1 0
Virial theorem: -V/T = 1.974396
@ MULPOP C -0.21; O 0.21;
-----------------------------------------------------------------------------
@ 7 -112.384703415 1.35D-04 -1.20D-07 5 1 1 0
Virial theorem: -V/T = 1.974404
@ MULPOP C -0.22; O 0.22;
-----------------------------------------------------------------------------
@ 8 -112.384703417 1.31D-05 -1.36D-09 5 1 1 0
Virial theorem: -V/T = 1.974403
@ MULPOP C -0.22; O 0.22;
-----------------------------------------------------------------------------
@ 9 -112.384703417 1.83D-06 -1.22D-11 5 1 1 0
Virial theorem: -V/T = 1.974403
@ MULPOP C -0.22; O 0.22;
-----------------------------------------------------------------------------
@ 10 -112.384703417 3.24D-07 -2.56D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.384703416706 3.24D-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 -20.65539090 -11.27225787 -1.71169577 -0.82103160 -0.50201721
0.39278728 0.65772856 1.00136154 1.34454107 1.53332846
1.96369918 2.79031183 3.03393465 3.27914145 4.43327227
6.36114434
2 B1 -0.79059945 0.27783696 0.69310822 1.18542364 1.88125303
3.74718322
3 B2 -0.79059945 0.27783696 0.69310822 1.18542364 1.88125303
3.74718322
4 A2 1.34454107 3.03393465
E(LUMO) : 0.27783696 au (symmetry 2)
- E(HOMO) : -0.50201721 au (symmetry 1)
------------------------------------------
gap : 0.77985417 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.031 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.384703416706
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -142.384703416706
@ Final gradient norm: 0.000000324457
Date and time (Linux) : Wed Oct 9 14:36:51 2019
Host name : nazare064.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 -0.0011 1.0005 -0.0697 -0.0308 -0.0043 0.0111 -0.2561
2 C :s -0.0042 0.0129 0.4801 0.3427 0.6105 -0.0110 -1.2819
3 C :s 0.0030 -0.0007 -0.2070 -0.2052 0.2867 2.0831 2.6138
4 C :pz -0.0025 0.0102 0.4200 0.2877 -0.6466 0.1340 0.9441
5 C :pz 0.0016 -0.0034 -0.1777 -0.1552 0.1208 1.7119 -0.9704
6 C :dxx 0.0004 -0.0019 -0.0032 0.0016 0.0044 -0.0394 -0.1535
7 C :dyy 0.0004 -0.0019 -0.0032 0.0016 0.0044 -0.0394 -0.1535
8 C :dzz -0.0003 0.0009 0.0391 0.0193 -0.0252 -0.0018 -0.1802
9 O :s 1.0016 -0.0038 -0.0307 -0.0064 0.0069 0.0742 0.0650
10 O :s 0.0104 0.0045 0.8012 -0.4302 -0.1647 -0.1441 0.1758
11 O :s -0.0047 -0.0097 -0.2903 -0.2163 0.0158 -2.2859 -0.6589
12 O :pz -0.0053 -0.0067 -0.3660 -0.8690 0.1843 -0.0633 -0.2342
13 O :pz 0.0027 0.0058 0.1851 0.1488 -0.0590 0.3193 0.6669
14 O :dxx -0.0012 -0.0009 -0.0093 -0.0105 0.0084 0.0351 0.0141
15 O :dyy -0.0012 -0.0009 -0.0093 -0.0105 0.0084 0.0351 0.0141
16 O :dzz 0.0000 0.0016 0.0282 0.0213 -0.0145 -0.0010 -0.0381
Orbital 8 9 10 11 12 13 14
1 C :s 0.7602 -0.0000 0.2262 -0.5532 0.1080 0.0000 0.2328
2 C :s 2.8785 -0.0000 0.9473 -2.2205 -1.6274 -0.0000 0.1017
3 C :s -1.5766 0.0000 -1.7431 -0.7859 0.0007 -0.0000 0.3136
4 C :pz 0.2373 -0.0000 0.5009 -0.7131 0.7640 0.0000 -1.2702
5 C :pz 0.0276 -0.0000 -1.1830 -0.8552 0.0983 -0.0000 0.5940
6 C :dxx 0.0367 -0.4803 0.3496 -0.0234 0.8126 0.2087 0.3334
7 C :dyy 0.0367 0.4803 0.3496 -0.0234 0.8126 -0.2087 0.3334
8 C :dzz 0.1509 0.0000 -0.5501 0.0534 1.0503 0.0000 -0.6837
9 O :s -0.0332 -0.0000 -0.0198 -0.7502 -0.0992 -0.0000 1.0199
10 O :s -0.2554 -0.0000 -0.5188 -2.7784 -0.2892 -0.0000 3.7990
11 O :s -0.9895 0.0000 1.7620 6.4116 -1.5863 0.0000 -3.6381
12 O :pz -0.7118 -0.0000 0.1900 -0.6743 -0.0704 0.0000 -1.1146
13 O :pz 2.1119 -0.0000 0.2945 -0.6285 0.8589 -0.0000 1.4843
14 O :dxx -0.0313 -0.0565 -0.0506 -0.0583 -0.0412 -0.5206 0.2316
15 O :dyy -0.0313 0.0565 -0.0506 -0.0583 -0.0412 0.5206 0.2316
16 O :dzz 0.0134 -0.0000 0.0121 -0.2886 0.1563 -0.0000 -0.3108
Orbital 15
1 C :s 1.6673
2 C :s 5.7538
3 C :s -2.1427
4 C :pz 3.0466
5 C :pz -0.9557
6 C :dxx -0.2098
7 C :dyy -0.2098
8 C :dzz 0.3443
9 O :s -0.3456
10 O :s -1.5074
11 O :s -2.4865
12 O :pz 1.6274
13 O :pz 0.7004
14 O :dxx 0.3780
15 O :dyy 0.3780
16 O :dzz -0.6479
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5306 -0.4146 1.5587 -0.2271 0.2476 1.2553
2 C :px -0.1713 -0.9204 -1.4187 1.0603 0.1244 -0.2921
3 C :dxz 0.0654 -0.0079 -0.0142 0.5155 1.1511 0.9031
4 O :px 0.8092 0.4941 -0.0490 1.1078 -1.0507 -0.4550
5 O :px -0.1061 0.4656 -0.3570 -2.1494 0.2344 -0.5958
6 O :dxz -0.0468 -0.0048 -0.0790 0.0391 -0.0933 1.2923
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5306 -0.4146 1.5587 -0.2271 0.2476 1.2553
2 C :py -0.1713 -0.9204 -1.4187 1.0603 0.1244 -0.2921
3 C :dyz 0.0654 -0.0079 -0.0142 0.5155 1.1511 0.9031
4 O :py 0.8092 0.4941 -0.0490 1.1078 -1.0507 -0.4550
5 O :py -0.1061 0.4656 -0.3570 -2.1494 0.2344 -0.5958
6 O :dyz -0.0468 -0.0048 -0.0790 0.0391 -0.0933 1.2923
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9605 -0.4174
2 O :dxy -0.1131 1.0412
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:36:51 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -112.6379448846344786
Iter. 1: Coupled cluster CC2 energy : -112.6378944443051608
Iter. 2: Coupled cluster CC2 energy : -112.6394321947060604
Iter. 3: Coupled cluster CC2 energy : -112.6396498245905491
Iter. 4: Coupled cluster CC2 energy : -112.6396237367862057
Iter. 5: Coupled cluster CC2 energy : -112.6396232698646571
Iter. 6: Coupled cluster CC2 energy : -112.6396238228194022
Iter. 7: Coupled cluster CC2 energy : -112.6396237719084468
Iter. 8: Coupled cluster CC2 energy : -112.6396237639542619
CC2 energy converged to within 0.10D-07 is -112.639623763954
Final 2-norm of the CC vector function: 8.60916090D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.3847034167
Total MP2 energy: -112.6379448846
Total CC2 energy: -112.6396237640
+--------------------------------------------+
! 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. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5792999545 15.7635536344
2 0.6603395184 17.9687523448
3 0.7707446776 20.9730295496
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.060323809464009
@@ 1 2 -111.979284245532142
@@ 1 3 -111.868879086368722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0869 %
Double Excitation Contribution : 2.9131 %
||T1||/||T2|| : 5.7730
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 | | 0.977400 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.091408 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.046509 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.057215 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.046509 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.057215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197065
Printed all double excitations greater than 0.034136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9219 %
Double Excitation Contribution : 2.0781 %
||T1||/||T2|| : 6.8645
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 | | 0.683490 |
| 3 3 | 1 1 | 61 | | -0.683490 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.042972 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.042972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0922 %
Double Excitation Contribution : 2.9078 %
||T1||/||T2|| : 5.7785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.534104 |
| 1 1 | 2 5 | 46 | | -0.357807 |
| 2 2 | 1 1 | 56 | | 0.514009 |
| 3 3 | 1 1 | 61 | | 0.514009 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.036434 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.036434 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.037153 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.060385 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.037153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197071
Printed all double excitations greater than 0.034104
--------------------------
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. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5496006866 14.9553954441
2 0.5847657010 15.9122841624
3 0.6201316824 16.8746414701
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.090023077393923
@@ 1 2 -112.054858062965351
@@ 1 3 -112.019492081571315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2500 %
Double Excitation Contribution (+/-): 0.2019 % / 0.5482 %
||T1||/||T2|| : 11.5033
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 | | 0.978165 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.033101 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.020501 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.019996 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.027445 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.020501 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.019996 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.027445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4110 %
Double Excitation Contribution (+/-): 0.2260 % / 0.3631 %
||T1||/||T2|| : 12.9910
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 | | 0.662986 |
| 3 3 | 1 1 | 61 | | 0.662986 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.027145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3736 %
Double Excitation Contribution (+/-): 0.1596 % / 0.4668 %
||T1||/||T2|| : 12.5956
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 | | -0.679391 |
| 3 3 | 1 1 | 61 | | 0.679391 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.032872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015829
*******************************************************************************
--------------------------
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 0.4457425652 12.1292722007
2 0.6642125365 18.0741425288
3 0.7717889991 21.0014469837
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.193881198741536
@@ 2 2 -111.975411227416828
@@ 2 3 -111.867834764848425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2373 %
Double Excitation Contribution : 2.7627 %
||T1||/||T2|| : 5.9326
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 | | 0.967861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.036973 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.061471 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.037541 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.058532 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.038267 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.042308 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.036888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8299 %
Double Excitation Contribution : 4.1701 %
||T1||/||T2|| : 4.7938
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 | | 0.952916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.102181 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.084559 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.043041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0467 %
Double Excitation Contribution : 1.9533 %
||T1||/||T2|| : 7.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.977061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.085001 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031644 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.033475 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.028769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.027952
*******************************************************************************
--------------------------
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 0.3447895989 9.3822022478
2 0.6174715683 16.8022560850
3 0.7308820157 19.8883113411
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.294834165035255
@@ 2 2 -112.022152195607546
@@ 2 3 -111.908741748264006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5203 %
Double Excitation Contribution (+/-): 0.1133 % / 0.3664 %
||T1||/||T2|| : 14.4040
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 | | 0.969127 |
| 2 1 | 2 5 | 22 | | -0.209054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021324 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.014401 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.019791 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.016288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7827 %
Double Excitation Contribution (+/-): 0.3690 % / 0.8483 %
||T1||/||T2|| : 9.0084
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 | | 0.961058 |
| 2 1 | 2 4 | 17 | | -0.218792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.022394 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034530 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032754 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.041016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5777 %
Double Excitation Contribution (+/-): 0.1079 % / 0.3144 %
||T1||/||T2|| : 15.3562
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 | | 0.208927 |
| 2 1 | 2 5 | 22 | | 0.965121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.015542 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.013292 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.016969 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022927 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.013280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199577
Printed all double excitations greater than 0.012997
*******************************************************************************
--------------------------
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 0.4457425652 12.1292722007
2 0.6642125365 18.0741425288
3 0.7717889991 21.0014469837
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.193881198741536
@@ 3 2 -111.975411227416828
@@ 3 3 -111.867834764848411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2373 %
Double Excitation Contribution : 2.7627 %
||T1||/||T2|| : 5.9326
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 | | 0.967861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.036973 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.061471 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.037541 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.042308 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.036888 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.058532 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.038267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8299 %
Double Excitation Contribution : 4.1701 %
||T1||/||T2|| : 4.7938
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 | | 0.952916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.084559 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.102181 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.043041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0467 %
Double Excitation Contribution : 1.9533 %
||T1||/||T2|| : 7.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.977061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.085001 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031644 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.033475 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.028769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.027952
*******************************************************************************
--------------------------
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 0.3447895989 9.3822022478
2 0.6174715683 16.8022560850
3 0.7308820157 19.8883113411
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.294834165035240
@@ 3 2 -112.022152195607532
@@ 3 3 -111.908741748263992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5203 %
Double Excitation Contribution (+/-): 0.1133 % / 0.3664 %
||T1||/||T2|| : 14.4040
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 | | 0.969127 |
| 3 1 | 2 5 | 22 | | -0.209054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021324 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.019791 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.016288 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.014401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7827 %
Double Excitation Contribution (+/-): 0.3690 % / 0.8483 %
||T1||/||T2|| : 9.0084
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 | | 0.961058 |
| 3 1 | 2 4 | 17 | | -0.218792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.022394 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.041016 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034530 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5777 %
Double Excitation Contribution (+/-): 0.1079 % / 0.3144 %
||T1||/||T2|| : 15.3562
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 | | 0.208927 |
| 3 1 | 2 5 | 22 | | 0.965121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.015542 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.013292 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.013280 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.016969 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.022927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199577
Printed all double excitations greater than 0.012997
*******************************************************************************
--------------------------
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. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6518429018 17.7375476450
2 0.6603397926 17.9687598063
3 1.0258717892 27.9153914063
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.987780862169288
@@ 4 2 -111.979283971327703
@@ 4 3 -111.613751974744616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8129 %
Double Excitation Contribution : 2.1871 %
||T1||/||T2|| : 6.6876
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 | | -0.679961 |
| 3 2 | 1 1 | 11 | | 0.679966 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.038112 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.038112 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.038111 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.038112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197801
Printed all double excitations greater than 0.029577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3645 %
Double Excitation Contribution : 2.6355 %
||T1||/||T2|| : 6.0781
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 | | 0.681542 |
| 3 2 | 1 1 | 11 | | 0.681540 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.042475 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.045107 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.040588 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.040588 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.045107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.032469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6517 %
Double Excitation Contribution : 3.3483 %
||T1||/||T2|| : 5.3727
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 | | 0.683136 |
| 3 2 | 2 1 | 12 | | 0.683091 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.049202 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.046620 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.046624 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.049206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036597
*******************************************************************************
--------------------------
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. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6201304103 16.8746068552
2 0.6498468224 17.6832315613
3 1.0082085209 27.4347494263
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.019493353644904
@@ 4 2 -111.989776941578754
@@ 4 3 -111.631415243042170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3736 %
Double Excitation Contribution (+/-): 0.1596 % / 0.4668 %
||T1||/||T2|| : 12.5952
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 | | 0.679386 |
| 3 2 | 1 1 | 11 | | 0.679395 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.017568 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.017567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1960 %
Double Excitation Contribution (+/-): 0.1875 % / 0.6165 %
||T1||/||T2|| : 11.1078
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 | | -0.684516 |
| 3 2 | 1 1 | 11 | | 0.684516 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.020781 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.021427 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.021427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0698 %
Double Excitation Contribution (+/-): 0.2006 % / 0.7296 %
||T1||/||T2|| : 10.3202
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 | | 0.685694 |
| 3 2 | 2 1 | 12 | | 0.685663 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.022932 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.021643 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.021640 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.022930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019289
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 : -112.6396237639542619
Iter. 1: Coupled cluster CCSD energy : -112.6461803182719166
Iter. 2: Coupled cluster CCSD energy : -112.6509851704921203
Iter. 3: Coupled cluster CCSD energy : -112.6509302603641629
Iter. 4: Coupled cluster CCSD energy : -112.6509596093584378
Iter. 5: Coupled cluster CCSD energy : -112.6509662407778194
Iter. 6: Coupled cluster CCSD energy : -112.6509652473285854
Iter. 7: Coupled cluster CCSD energy : -112.6509654499531194
Iter. 8: Coupled cluster CCSD energy : -112.6509654660724493
Iter. 9: Coupled cluster CCSD energy : -112.6509654524300146
Iter. 10: Coupled cluster CCSD energy : -112.6509654474428004
CCSD energy converged to within 0.10D-07 is -112.650965447443
Final 2-norm of the CC vector function: 1.28660863D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.3847034167
Total RSTAR energy: -112.6396237640
Total CCSD energy: -112.6509654474
+--------------------------------------------+
! 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 0.5746582304 15.6372458980
2 0.6503912581 17.6980464102
3 0.7682333462 20.9046927452
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.076307216998487
@@ 1 2 -112.000574189371520
@@ 1 3 -111.882732101284020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1641 %
Double Excitation Contribution : 4.8359 %
||T1||/||T2|| : 4.4361
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 | | 0.967743 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.116646 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.058817 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.072242 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.058817 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.072242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.043981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8453 %
Double Excitation Contribution : 4.1547 %
||T1||/||T2|| : 4.8030
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 | | 0.674583 |
| 3 3 | 1 1 | 61 | | -0.674583 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.053360 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.053360 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.065497 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.043395 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.065497 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.043395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195801
Printed all double excitations greater than 0.040766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4835 %
Double Excitation Contribution : 4.5165 %
||T1||/||T2|| : 4.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.513320 |
| 1 1 | 2 5 | 46 | | -0.383816 |
| 2 2 | 1 1 | 56 | | 0.505697 |
| 3 3 | 1 1 | 61 | | 0.505697 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.054812 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.042820 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.062136 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.042820 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.062136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195431
Printed all double excitations greater than 0.042504
--------------------------
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 0.5468190258 14.8797026056
2 0.5785689816 15.7436628513
3 0.6159547476 16.7609812931
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.104146421597463
@@ 1 2 -112.072396465807003
@@ 1 3 -112.035010699834928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8477 %
Double Excitation Contribution (+/-): 0.1893 % / 0.9630 %
||T1||/||T2|| : 9.2619
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 | | 0.981183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043808 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027781 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.035766 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027781 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.035766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2351 %
Double Excitation Contribution (+/-): 0.2471 % / 0.5178 %
||T1||/||T2|| : 11.3901
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 | | 0.664182 |
| 3 3 | 1 1 | 61 | | 0.664182 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.028968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1916 %
Double Excitation Contribution (+/-): 0.1443 % / 0.6641 %
||T1||/||T2|| : 11.0771
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 | | -0.677845 |
| 3 3 | 1 1 | 61 | | 0.677845 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.037581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017982
*******************************************************************************
--------------------------
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 0.4407471449 11.9933399001
2 0.6646480299 18.0859929057
3 0.7654566998 20.8291363542
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.210218302512985
@@ 2 2 -111.986317417555625
@@ 2 3 -111.885508747648387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2075 %
Double Excitation Contribution : 4.7925 %
||T1||/||T2|| : 4.4571
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 | | 0.959104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.044648 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.082892 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.049166 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.091899 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.049284 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.054096 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.045078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195149
Printed all double excitations greater than 0.043784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5847 %
Double Excitation Contribution : 5.4153 %
||T1||/||T2|| : 4.1793
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 | | 0.945177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.115555 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.083545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194509
Printed all double excitations greater than 0.046542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5188 %
Double Excitation Contribution : 4.4812 %
||T1||/||T2|| : 4.6169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.964309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147987 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.053017 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.047999 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.045061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042338
*******************************************************************************
--------------------------
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 0.3449385750 9.3862560941
2 0.6181395599 16.8204330588
3 0.7261901119 19.7606381453
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.306026872408808
@@ 2 2 -112.032825887580756
@@ 2 3 -111.924775335507576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2668 %
Double Excitation Contribution (+/-): 0.1098 % / 0.6234 %
||T1||/||T2|| : 11.6354
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 | | 0.968292 |
| 2 1 | 2 5 | 22 | | -0.206956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029813 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.028915 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021582 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.019739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6615 %
Double Excitation Contribution (+/-): 0.3005 % / 1.0380 %
||T1||/||T2|| : 8.5855
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 | | 0.957278 |
| 2 1 | 2 4 | 17 | | -0.229690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.023388 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.033342 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.029241 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0825 %
Double Excitation Contribution (+/-): 0.1454 % / 0.7721 %
||T1||/||T2|| : 10.3917
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 | | 0.204671 |
| 2 1 | 2 5 | 22 | | 0.965411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.021017 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026397 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020075 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.020505 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.043399 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.020355 |
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.022818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019158
*******************************************************************************
--------------------------
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 0.4407471449 11.9933399001
2 0.6646480299 18.0859929057
3 0.7654566998 20.8291363542
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.210218302512985
@@ 3 2 -111.986317417555625
@@ 3 3 -111.885508747648387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2075 %
Double Excitation Contribution : 4.7925 %
||T1||/||T2|| : 4.4571
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 | | 0.959104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.044648 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.082892 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.049166 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.054096 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.045078 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.091899 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.049284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195149
Printed all double excitations greater than 0.043784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5847 %
Double Excitation Contribution : 5.4153 %
||T1||/||T2|| : 4.1793
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 | | 0.945177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.083545 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.115555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194509
Printed all double excitations greater than 0.046542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5188 %
Double Excitation Contribution : 4.4812 %
||T1||/||T2|| : 4.6169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.964309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147987 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.053017 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.047999 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.045061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042338
*******************************************************************************
--------------------------
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 0.3449385750 9.3862560941
2 0.6181395599 16.8204330588
3 0.7261901119 19.7606381453
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.306026872408808
@@ 3 2 -112.032825887580756
@@ 3 3 -111.924775335507547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2668 %
Double Excitation Contribution (+/-): 0.1098 % / 0.6234 %
||T1||/||T2|| : 11.6354
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 | | 0.968292 |
| 3 1 | 2 5 | 22 | | -0.206956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029813 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.028915 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021582 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.019739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6615 %
Double Excitation Contribution (+/-): 0.3005 % / 1.0380 %
||T1||/||T2|| : 8.5855
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 | | 0.957278 |
| 3 1 | 2 4 | 17 | | -0.229690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.023388 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043654 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.033342 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.029241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0825 %
Double Excitation Contribution (+/-): 0.1454 % / 0.7721 %
||T1||/||T2|| : 10.3917
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 | | 0.204671 |
| 3 1 | 2 5 | 22 | | 0.965411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.021017 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026397 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020075 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020355 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.020505 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.043399 |
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.022818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019158
*******************************************************************************
--------------------------
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 0.6481201955 17.6362476537
2 0.6503909419 17.6980378060
3 0.9973909967 27.1403896198
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.002845251952152
@@ 4 2 -112.000574505569517
@@ 4 3 -111.653574450704710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9146 %
Double Excitation Contribution : 3.0854 %
||T1||/||T2|| : 5.6045
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 | | -0.675823 |
| 3 2 | 1 1 | 11 | | 0.675823 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.045282 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.045282 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.045282 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.045282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3556 %
Double Excitation Contribution : 5.6444 %
||T1||/||T2|| : 4.0886
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 | | 0.669321 |
| 3 2 | 1 1 | 11 | | 0.669321 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.129974 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.056934 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.048954 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.048954 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.056934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194274
Printed all double excitations greater than 0.047516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9537 %
Double Excitation Contribution : 95.0463 %
||T1||/||T2|| : 0.2283
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 | | 0.094573 |
| 3 2 | 1 1 | 11 | | 0.094574 |
| 4 1 | 1 5 | 9 | | 0.168358 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.205833 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.205832 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.837597 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.239448 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.239448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.044514
Printed all double excitations greater than 0.194983
*******************************************************************************
--------------------------
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 0.6159548652 16.7609844933
2 0.6391501513 17.3921603343
3 0.9664188539 26.2975947406
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.035010582231109
@@ 4 2 -112.011815296165693
@@ 4 3 -111.684546593564221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1916 %
Double Excitation Contribution (+/-): 0.1443 % / 0.6641 %
||T1||/||T2|| : 11.0772
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 | | 0.677844 |
| 3 2 | 1 1 | 11 | | 0.677844 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.021623 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.021623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3893 %
Double Excitation Contribution (+/-): 0.1706 % / 1.4400 %
||T1||/||T2|| : 7.8158
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 | | -0.680343 |
| 3 2 | 1 1 | 11 | | 0.680344 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.068787 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.027572 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.027572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6358 %
Double Excitation Contribution (+/-): 5.7181 % / 88.6461 %
||T1||/||T2|| : 0.2444
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 | | -0.153135 |
| 2 3 | 2 1 | 17 | | 0.062449 |
| 3 2 | 1 1 | 11 | | 0.153135 |
| 3 2 | 2 1 | 12 | | -0.062449 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.264283 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.207243 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.264283 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.771330 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.215212 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.215212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.047480
Printed all double excitations greater than 0.194282
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 : -112.6509654474428004
Iter. 1: Coupled cluster CC3 energy : -112.6567136861134628
Iter. 2: Coupled cluster CC3 energy : -112.6567430695078258
Iter. 3: Coupled cluster CC3 energy : -112.6569114666321951
Iter. 4: Coupled cluster CC3 energy : -112.6569298209849990
Iter. 5: Coupled cluster CC3 energy : -112.6569277091659558
Iter. 6: Coupled cluster CC3 energy : -112.6569279273189608
Iter. 7: Coupled cluster CC3 energy : -112.6569279048996748
Iter. 8: Coupled cluster CC3 energy : -112.6569279045897645
CC3 energy converged to within 0.10D-07 is -112.656927904590
Final 2-norm of the CC vector function: 4.25714860D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.3847034167
Total RSTAR energy: -112.6509654474
Total CC3 energy: -112.6569279046
+--------------------------------------------+
! 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= 0.768233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5725343008 15.5794508311
2 0.6478863603 17.6298846748
3 0.7664922581 20.8573153283
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.084393603839374
@@ 1 2 -112.009041544278418
@@ 1 3 -111.890435646521411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4227 %
Double Excitation Contribution : 5.5773 %
||T1||/||T2|| : 4.1146
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 | | 0.964143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123476 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.065201 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077718 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.065201 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194343
Printed all double excitations greater than 0.047232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8725 %
Double Excitation Contribution : 5.1275 %
||T1||/||T2|| : 4.3015
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 | | 0.671199 |
| 3 3 | 1 1 | 61 | | -0.671199 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.058388 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.058388 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.082122 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.050202 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.082122 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.050202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194805
Printed all double excitations greater than 0.045288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2542 %
Double Excitation Contribution : 5.7458 %
||T1||/||T2|| : 4.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.478962 |
| 1 1 | 2 5 | 46 | | -0.380209 |
| 2 2 | 1 1 | 56 | | 0.517671 |
| 3 3 | 1 1 | 61 | | 0.517671 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.065389 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.059725 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.071877 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.059725 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.071877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194169
Printed all double excitations greater than 0.047941
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= 0.766492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572536 15.579503
2 0.647888 17.629925
3 0.766491 20.857280
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.890436939591211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4227 %
Double Excitation Contribution : 5.5773 %
||T1||/||T2|| : 4.1146
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 | | 0.964143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123476 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.065201 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077718 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.065201 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194343
Printed all double excitations greater than 0.047232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8725 %
Double Excitation Contribution : 5.1275 %
||T1||/||T2|| : 4.3015
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 | | 0.671199 |
| 3 3 | 1 1 | 61 | | -0.671199 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.058388 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.058388 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.082122 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.050202 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.082122 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.050202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194805
Printed all double excitations greater than 0.045288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2542 %
Double Excitation Contribution : 5.7458 %
||T1||/||T2|| : 4.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.478962 |
| 1 1 | 2 5 | 46 | | -0.380209 |
| 2 2 | 1 1 | 56 | | 0.517671 |
| 3 3 | 1 1 | 61 | | 0.517671 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.065389 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.059725 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.071877 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.059725 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.071877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194169
Printed all double excitations greater than 0.047941
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= 0.647888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572703 15.584035
2 0.648078 17.635109
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= 0.648078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572703 15.584030
2 0.648078 17.635105
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.008849706188713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4495 %
Double Excitation Contribution : 5.5505 %
||T1||/||T2|| : 4.1251
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 | | 0.964278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123176 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.065006 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077535 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.065006 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194370
Printed all double excitations greater than 0.047119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9207 %
Double Excitation Contribution : 5.0793 %
||T1||/||T2|| : 4.3229
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 | | 0.671371 |
| 3 3 | 1 1 | 61 | | -0.671371 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.058162 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.058162 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.081279 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.049900 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.081279 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.049900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194855
Printed all double excitations greater than 0.045075
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.572703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572801 15.586710
Converged root to diff. -0.000098 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.084126828552257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4663 %
Double Excitation Contribution : 5.5337 %
||T1||/||T2|| : 4.1317
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 | | 0.964358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.123014 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.064874 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077422 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.064874 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194388
Printed all double excitations greater than 0.047048
--------------------------
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= 0.615955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5450046487 14.8303308921
2 0.5792889478 15.7632541266
3 0.6161832773 16.7671999037
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.111923255884236
@@ 1 2 -112.077638956810546
@@ 1 3 -112.040744627242290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6745 %
Double Excitation Contribution (+/-): 0.2117 % / 1.1138 %
||T1||/||T2|| : 8.6280
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 | | 0.982837 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046006 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030907 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038393 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030907 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038393 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.023913 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.023913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1517 %
Double Excitation Contribution (+/-): 0.2909 % / 0.5575 %
||T1||/||T2|| : 10.8110
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 | | 0.666342 |
| 3 3 | 1 1 | 61 | | 0.666342 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.032963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0878 %
Double Excitation Contribution (+/-): 0.1604 % / 0.7518 %
||T1||/||T2|| : 10.4225
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 | | -0.677645 |
| 3 3 | 1 1 | 61 | | 0.677645 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.042268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019102
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= 0.616183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545005 14.830328
2 0.579289 15.763257
3 0.616183 16.767202
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.040744549486533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6745 %
Double Excitation Contribution (+/-): 0.2117 % / 1.1138 %
||T1||/||T2|| : 8.6280
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 | | 0.982837 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046006 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030907 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038393 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030907 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038393 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.023913 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.023913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1517 %
Double Excitation Contribution (+/-): 0.2909 % / 0.5575 %
||T1||/||T2|| : 10.8110
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 | | 0.666342 |
| 3 3 | 1 1 | 61 | | 0.666342 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.032963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0878 %
Double Excitation Contribution (+/-): 0.1604 % / 0.7518 %
||T1||/||T2|| : 10.4225
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 | | -0.677645 |
| 3 3 | 1 1 | 61 | | 0.677645 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.042268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019102
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= 0.579289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545049 14.831549
2 0.579295 15.763417
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.077632979663122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6760 %
Double Excitation Contribution (+/-): 0.2115 % / 1.1125 %
||T1||/||T2|| : 8.6330
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 | | 0.982816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045979 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030886 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038370 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030886 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038370 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.023892 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.023892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1525 %
Double Excitation Contribution (+/-): 0.2904 % / 0.5571 %
||T1||/||T2|| : 10.8163
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 | | 0.666326 |
| 3 3 | 1 1 | 61 | | 0.666326 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.032922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018412
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.545049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545066 14.831989
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.111862321549495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6760 %
Double Excitation Contribution (+/-): 0.2115 % / 1.1125 %
||T1||/||T2|| : 8.6330
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 | | 0.982816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045979 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030886 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.038370 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030886 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.038370 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.023892 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.023892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023013
*******************************************************************************
--------------------------
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= 0.765457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4387201708 11.9381831277
2 0.6647819919 18.0896381967
3 0.7627132441 20.7544831260
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.218207733810274
@@ 2 2 -111.992145912717987
@@ 2 3 -111.894214660534303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5243 %
Double Excitation Contribution : 5.4757 %
||T1||/||T2|| : 4.1548
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 | | 0.956197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051704 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086694 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050659 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.101700 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.053494 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.060350 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.049220 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.047092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0186 %
Double Excitation Contribution : 6.9814 %
||T1||/||T2|| : 3.6502
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 | | 0.937117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.137645 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.102324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7753 %
Double Excitation Contribution : 5.2247 %
||T1||/||T2|| : 4.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.961329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162354 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.056760 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049059 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.050548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194705
Printed all double excitations greater than 0.045715
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= 0.762713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438724 11.938285
2 0.664780 18.089573
3 0.762717 20.754584
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.894210944134812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5243 %
Double Excitation Contribution : 5.4757 %
||T1||/||T2|| : 4.1548
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 | | 0.956197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051704 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086694 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050659 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.101700 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.053493 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.060350 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.049220 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.047092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0186 %
Double Excitation Contribution : 6.9814 %
||T1||/||T2|| : 3.6502
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 | | 0.937116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.137645 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.102324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7753 %
Double Excitation Contribution : 5.2247 %
||T1||/||T2|| : 4.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.961330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162353 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.056760 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049059 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.050548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194705
Printed all double excitations greater than 0.045715
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= 0.664780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438866 11.942158
2 0.664768 18.089250
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.992160175653140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5432 %
Double Excitation Contribution : 5.4568 %
||T1||/||T2|| : 4.1624
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 | | 0.956278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051425 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086575 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050625 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.101474 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.053396 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.060203 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.049113 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.046968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194467
Printed all double excitations greater than 0.046719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0767 %
Double Excitation Contribution : 6.9233 %
||T1||/||T2|| : 3.6666
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 | | 0.937406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.136833 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.101586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.192953
Printed all double excitations greater than 0.052624
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439164 11.950258
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439164 11.950249
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.217764304458100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5834 %
Double Excitation Contribution : 5.4166 %
||T1||/||T2|| : 4.1787
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 | | 0.956454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050884 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086364 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050564 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.100955 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.053186 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.059886 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.048898 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.046661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194508
Printed all double excitations greater than 0.046547
*******************************************************************************
--------------------------
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= 0.726190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3434801414 9.3465700952
2 0.6193402537 16.8531056013
3 0.7237482088 19.6941905801
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.313447763224175
@@ 2 2 -112.037587650847698
@@ 2 3 -111.933179695819945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1754 %
Double Excitation Contribution (+/-): 0.1214 % / 0.7031 %
||T1||/||T2|| : 10.9671
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 | | 0.968168 |
| 2 1 | 2 5 | 22 | | -0.205818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031152 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.032382 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.023565 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.022327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3072 %
Double Excitation Contribution (+/-): 0.3841 % / 1.3087 %
||T1||/||T2|| : 7.6207
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 | | 0.954972 |
| 2 1 | 2 4 | 17 | | -0.230107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027559 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039968 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.036179 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.052879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9479 %
Double Excitation Contribution (+/-): 0.1699 % / 0.8822 %
||T1||/||T2|| : 9.6979
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 | | 0.205107 |
| 2 1 | 2 5 | 22 | | 0.965007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.022955 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026990 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.022272 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.022054 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.047352 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021872 |
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.025256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020514
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= 0.723748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343482 9.346634
2 0.619333 16.852917
3 0.723750 19.694249
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.933177540720607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1754 %
Double Excitation Contribution (+/-): 0.1214 % / 0.7031 %
||T1||/||T2|| : 10.9671
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 | | 0.968168 |
| 2 1 | 2 5 | 22 | | -0.205818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031152 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.032382 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.023565 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.022327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3072 %
Double Excitation Contribution (+/-): 0.3841 % / 1.3087 %
||T1||/||T2|| : 7.6207
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 | | 0.954972 |
| 2 1 | 2 4 | 17 | | -0.230107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027559 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039968 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.036179 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.052879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9479 %
Double Excitation Contribution (+/-): 0.1699 % / 0.8822 %
||T1||/||T2|| : 9.6979
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 | | 0.205105 |
| 2 1 | 2 5 | 22 | | 0.965008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.022955 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026990 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.022272 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.022053 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.047352 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.021872 |
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.025256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020514
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= 0.619333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343621 9.350396
2 0.619287 16.851663
Converged root to diff. 0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.037640665876978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1775 %
Double Excitation Contribution (+/-): 0.1212 % / 0.7013 %
||T1||/||T2|| : 10.9809
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 | | 0.968177 |
| 2 1 | 2 5 | 22 | | -0.205820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031114 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.032322 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.023526 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.022283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3211 %
Double Excitation Contribution (+/-): 0.3806 % / 1.2983 %
||T1||/||T2|| : 7.6526
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 | | 0.955064 |
| 2 1 | 2 4 | 17 | | -0.230062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027388 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039694 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.035883 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.052523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025915
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343944 9.359186
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343944 9.359179
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.312984386365272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1836 %
Double Excitation Contribution (+/-): 0.1205 % / 0.6959 %
||T1||/||T2|| : 11.0220
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 | | 0.968187 |
| 2 1 | 2 5 | 22 | | -0.205889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031011 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.032109 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.023402 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.022105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018071
*******************************************************************************
--------------------------
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= 0.765457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4387201708 11.9381831277
2 0.6647819919 18.0896381967
3 0.7627132441 20.7544831260
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.218207733810260
@@ 3 2 -111.992145912717987
@@ 3 3 -111.894214660534288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5243 %
Double Excitation Contribution : 5.4757 %
||T1||/||T2|| : 4.1548
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 | | 0.956197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051704 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086694 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050659 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.060350 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.049220 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.101700 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.053494 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.047092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0186 %
Double Excitation Contribution : 6.9814 %
||T1||/||T2|| : 3.6502
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 | | 0.937117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.102324 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.137645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7753 %
Double Excitation Contribution : 5.2247 %
||T1||/||T2|| : 4.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.961329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162354 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.056760 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049059 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.050548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194705
Printed all double excitations greater than 0.045715
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= 0.762713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438724 11.938285
2 0.664780 18.089573
3 0.762717 20.754584
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.894210944134798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5243 %
Double Excitation Contribution : 5.4757 %
||T1||/||T2|| : 4.1548
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 | | 0.956197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051704 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086694 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050659 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.060350 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.049220 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.101700 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.053493 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.047092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0186 %
Double Excitation Contribution : 6.9814 %
||T1||/||T2|| : 3.6502
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 | | 0.937116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.102324 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.137645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7753 %
Double Excitation Contribution : 5.2247 %
||T1||/||T2|| : 4.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.961330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162353 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.056760 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.049059 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.050548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194705
Printed all double excitations greater than 0.045715
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= 0.664780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438866 11.942158
2 0.664768 18.089250
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.992160175653140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5432 %
Double Excitation Contribution : 5.4568 %
||T1||/||T2|| : 4.1624
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 | | 0.956278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051425 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086575 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050625 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.060203 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.049113 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.101474 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.053396 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.046968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194467
Printed all double excitations greater than 0.046719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0767 %
Double Excitation Contribution : 6.9233 %
||T1||/||T2|| : 3.6666
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 | | 0.937406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.101586 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.136833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.192953
Printed all double excitations greater than 0.052624
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439164 11.950258
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439164 11.950249
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.217764304458100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5834 %
Double Excitation Contribution : 5.4166 %
||T1||/||T2|| : 4.1787
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 | | 0.956454 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050884 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.086364 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050564 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.059886 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.048898 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.100955 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.053186 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.046661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194508
Printed all double excitations greater than 0.046547
*******************************************************************************
--------------------------
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= 0.726190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3434801414 9.3465700952
2 0.6193402537 16.8531056013
3 0.7237482088 19.6941905801
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.313447763224175
@@ 3 2 -112.037587650847684
@@ 3 3 -111.933179695819931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1754 %
Double Excitation Contribution (+/-): 0.1214 % / 0.7031 %
||T1||/||T2|| : 10.9671
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 | | 0.968168 |
| 3 1 | 2 5 | 22 | | -0.205818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031152 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032382 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.023565 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.022327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3072 %
Double Excitation Contribution (+/-): 0.3841 % / 1.3087 %
||T1||/||T2|| : 7.6207
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 | | 0.954972 |
| 3 1 | 2 4 | 17 | | -0.230107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027559 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.052879 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039968 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.036179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9479 %
Double Excitation Contribution (+/-): 0.1699 % / 0.8822 %
||T1||/||T2|| : 9.6979
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 | | 0.205107 |
| 3 1 | 2 5 | 22 | | 0.965007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.022955 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026990 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.022272 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021872 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.022054 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.047352 |
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.025256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020514
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= 0.723748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343482 9.346634
2 0.619333 16.852917
3 0.723750 19.694249
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.933177540720607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1754 %
Double Excitation Contribution (+/-): 0.1214 % / 0.7031 %
||T1||/||T2|| : 10.9671
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 | | 0.968168 |
| 3 1 | 2 5 | 22 | | -0.205818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031152 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032382 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.023565 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.022327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3072 %
Double Excitation Contribution (+/-): 0.3841 % / 1.3087 %
||T1||/||T2|| : 7.6207
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 | | 0.954972 |
| 3 1 | 2 4 | 17 | | -0.230107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027559 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.052879 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039968 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.036179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9479 %
Double Excitation Contribution (+/-): 0.1699 % / 0.8822 %
||T1||/||T2|| : 9.6979
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 | | 0.205105 |
| 3 1 | 2 5 | 22 | | 0.965008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.022955 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026990 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.022272 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021872 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.022053 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.047352 |
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.025256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020514
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= 0.619333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343621 9.350396
2 0.619287 16.851663
Converged root to diff. 0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.037640665876978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1775 %
Double Excitation Contribution (+/-): 0.1212 % / 0.7013 %
||T1||/||T2|| : 10.9809
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 | | 0.968177 |
| 3 1 | 2 5 | 22 | | -0.205820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031114 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032322 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.023526 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.022283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3211 %
Double Excitation Contribution (+/-): 0.3806 % / 1.2983 %
||T1||/||T2|| : 7.6526
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 | | 0.955064 |
| 3 1 | 2 4 | 17 | | -0.230062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027388 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.052523 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039694 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.035883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025915
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343944 9.359186
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343944 9.359179
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.312984386365272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1836 %
Double Excitation Contribution (+/-): 0.1205 % / 0.6959 %
||T1||/||T2|| : 11.0220
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 | | 0.968187 |
| 3 1 | 2 5 | 22 | | -0.205889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031011 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.032109 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.023402 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.022105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018071
*******************************************************************************
--------------------------
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= 0.997391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6472237494 17.6118541160
2 0.6474643889 17.6184022474
3 0.9167539613 24.9461442676
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.009704155143567
@@ 4 2 -112.009463515733785
@@ 4 3 -111.740173943266555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4337 %
Double Excitation Contribution : 3.5663 %
||T1||/||T2|| : 5.2000
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 | | -0.674197 |
| 3 2 | 1 1 | 11 | | 0.674197 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.051624 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.051624 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.051624 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.051624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196401
Printed all double excitations greater than 0.037769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6577 %
Double Excitation Contribution : 7.3423 %
||T1||/||T2|| : 3.5524
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 | | 0.663317 |
| 3 2 | 1 1 | 11 | | 0.663317 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.166158 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.063050 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.063050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.192518
Printed all double excitations greater than 0.054193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6187 %
Double Excitation Contribution : 95.3813 %
||T1||/||T2|| : 0.2201
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 | | 0.115522 |
| 3 2 | 1 1 | 11 | | 0.115522 |
| 4 1 | 1 5 | 9 | | 0.131349 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.230593 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.230593 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.841386 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.212510 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.212510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.042982
Printed all double excitations greater than 0.195327
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= 0.916754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647278 17.613318
2 0.647623 17.622716
3 0.918909 25.004788
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= 0.918909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647277 17.613290
2 0.647619 17.622616
3 0.918853 25.003272
Converged root to diff. 0.000056 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.738074521080975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4478 %
Double Excitation Contribution : 3.5522 %
||T1||/||T2|| : 5.2107
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 | | -0.674252 |
| 3 2 | 1 1 | 11 | | 0.674252 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.051430 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.051430 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.051430 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.051430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.196416
Printed all double excitations greater than 0.037695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7220 %
Double Excitation Contribution : 7.2780 %
||T1||/||T2|| : 3.5693
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 | | 0.663544 |
| 3 2 | 1 1 | 11 | | 0.663544 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.164804 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.062840 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.062840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.192584
Printed all double excitations greater than 0.053956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5761 %
Double Excitation Contribution : 95.4239 %
||T1||/||T2|| : 0.2190
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 | | 0.114240 |
| 3 2 | 1 1 | 11 | | 0.114240 |
| 4 1 | 1 5 | 9 | | 0.132112 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.230808 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.230808 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.840942 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.213445 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.213445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.042784
Printed all double excitations greater than 0.195370
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= 0.647619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647448 17.617959
2 0.648078 17.635095
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= 0.648078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647448 17.617954
2 0.648077 17.635078
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.008850704659324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4903 %
Double Excitation Contribution : 3.5097 %
||T1||/||T2|| : 5.2433
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 | | -0.674406 |
| 3 2 | 1 1 | 11 | | 0.674406 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.050849 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.050849 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.050849 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.050849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9090 %
Double Excitation Contribution : 7.0910 %
||T1||/||T2|| : 3.6197
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 | | 0.664219 |
| 3 2 | 1 1 | 11 | | 0.664219 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.160822 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.062230 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.062230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192779
Printed all double excitations greater than 0.053258
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647448 17.617961
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.009479736402739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4903 %
Double Excitation Contribution : 3.5097 %
||T1||/||T2|| : 5.2433
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 | | -0.674406 |
| 3 2 | 1 1 | 11 | | 0.674406 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.050849 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.050849 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.050849 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.050849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037469
*******************************************************************************
--------------------------
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= 0.966419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6160684044 16.7640740510
2 0.6359699649 17.3056230601
3 0.8831012134 24.0304064135
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.040859500217280
@@ 4 2 -112.020957939719324
@@ 4 3 -111.773826691211397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0742 %
Double Excitation Contribution (+/-): 0.1624 % / 0.7634 %
||T1||/||T2|| : 10.3449
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 | | 0.677604 |
| 3 2 | 1 1 | 11 | | 0.677604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.024627 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.024627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8370 %
Double Excitation Contribution (+/-): 0.1968 % / 1.9662 %
||T1||/||T2|| : 6.7254
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 | | -0.678538 |
| 3 2 | 1 1 | 11 | | 0.678538 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.090408 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030978 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5773 %
Double Excitation Contribution (+/-): 6.3956 % / 84.0271 %
||T1||/||T2|| : 0.3254
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 | | -0.206692 |
| 2 3 | 2 1 | 17 | | 0.065060 |
| 3 2 | 1 1 | 11 | | 0.206692 |
| 3 2 | 2 1 | 12 | | -0.065060 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.286784 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.221788 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.286784 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.741074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.061894
Printed all double excitations greater than 0.190182
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= 0.883101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616095 16.764799
2 0.636144 17.310360
3 0.885305 24.090377
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= 0.885305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616096 16.764824
2 0.636142 17.310311
3 0.885248 24.088837
Converged root to diff. 0.000057 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.771679413708057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0777 %
Double Excitation Contribution (+/-): 0.1619 % / 0.7604 %
||T1||/||T2|| : 10.3648
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 | | 0.677621 |
| 3 2 | 1 1 | 11 | | 0.677621 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.024529 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.024529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8589 %
Double Excitation Contribution (+/-): 0.1960 % / 1.9451 %
||T1||/||T2|| : 6.7606
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 | | -0.678608 |
| 3 2 | 1 1 | 11 | | 0.678608 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.089573 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030851 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.029265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3576 %
Double Excitation Contribution (+/-): 6.4103 % / 84.2320 %
||T1||/||T2|| : 0.3213
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 | | -0.204271 |
| 2 3 | 2 1 | 17 | | 0.064373 |
| 3 2 | 1 1 | 11 | | 0.204271 |
| 3 2 | 2 1 | 12 | | -0.064373 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.287133 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.222008 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.287133 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.741460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.061181
Printed all double excitations greater than 0.190413
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= 0.636142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616173 16.766923
2 0.636589 17.322475
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= 0.636589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616173 16.766927
2 0.636589 17.322473
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.020338714021605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0870 %
Double Excitation Contribution (+/-): 0.1605 % / 0.7525 %
||T1||/||T2|| : 10.4178
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 | | 0.677655 |
| 3 2 | 1 1 | 11 | | 0.677655 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.024278 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.024278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9158 %
Double Excitation Contribution (+/-): 0.1940 % / 1.8902 %
||T1||/||T2|| : 6.8543
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 | | -0.678798 |
| 3 2 | 1 1 | 11 | | 0.678798 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.087375 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030531 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028873
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.616173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.616183 16.767206
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.040744405108242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0877 %
Double Excitation Contribution (+/-): 0.1604 % / 0.7519 %
||T1||/||T2|| : 10.4217
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 | | 0.677656 |
| 3 2 | 1 1 | 11 | | 0.677656 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.024263 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.024263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019103
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.3847034167
Total MP2 energy: -112.6379448846
Total CC2 energy: -112.6396237640
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5793000 | 15.76355 | 127141.643 | 97.09 |
| ^1A1 | 2 | 0.6603395 | 17.96875 | 144927.771 | 97.92 |
| ^1A1 | 3 | 0.7707447 | 20.97303 | 169158.902 | 97.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5496007 | 14.95540 | 120623.407 | 99.25 |
| ^3A1 | 2 | 0.5847657 | 15.91228 | 128341.235 | 99.41 |
| ^3A1 | 3 | 0.6201317 | 16.87464 | 136103.171 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4457426 | 12.12927 | 97829.184 | 97.24 |
| ^1B1 | 2 | 0.6642125 | 18.07414 | 145777.800 | 95.83 |
| ^1B1 | 3 | 0.7717890 | 21.00145 | 169388.105 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3447896 | 9.38220 | 75672.569 | 99.52 |
| ^3B1 | 2 | 0.6174716 | 16.80226 | 135519.344 | 98.78 |
| ^3B1 | 3 | 0.7308820 | 19.88831 | 160410.059 | 99.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4457426 | 12.12927 | 97829.184 | 97.24 |
| ^1B2 | 2 | 0.6642125 | 18.07414 | 145777.800 | 95.83 |
| ^1B2 | 3 | 0.7717890 | 21.00145 | 169388.105 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3447896 | 9.38220 | 75672.569 | 99.52 |
| ^3B2 | 2 | 0.6174716 | 16.80226 | 135519.344 | 98.78 |
| ^3B2 | 3 | 0.7308820 | 19.88831 | 160410.059 | 99.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6518429 | 17.73755 | 143062.979 | 97.81 |
| ^1A2 | 2 | 0.6603398 | 17.96876 | 144927.831 | 97.36 |
| ^1A2 | 3 | 1.0258718 | 27.91539 | 225152.831 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6201304 | 16.87461 | 136102.892 | 99.37 |
| ^3A2 | 2 | 0.6498468 | 17.68323 | 142624.890 | 99.20 |
| ^3A2 | 3 | 1.0082085 | 27.43475 | 221276.191 | 99.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.0603238095
2 ^1A1 -111.9792842455
3 ^1A1 -111.8688790864
1 ^3A1 -112.0900230774
2 ^3A1 -112.0548580630
3 ^3A1 -112.0194920816
1 ^1B1 -112.1938811987
2 ^1B1 -111.9754112274
3 ^1B1 -111.8678347648
1 ^3B1 -112.2948341650
2 ^3B1 -112.0221521956
3 ^3B1 -111.9087417483
1 ^1B2 -112.1938811987
2 ^1B2 -111.9754112274
3 ^1B2 -111.8678347648
1 ^3B2 -112.2948341650
2 ^3B2 -112.0221521956
3 ^3B2 -111.9087417483
1 ^1A2 -111.9877808622
2 ^1A2 -111.9792839713
3 ^1A2 -111.6137519747
1 ^3A2 -112.0194933536
2 ^3A2 -111.9897769416
3 ^3A2 -111.6314152430
Total SCF energy: -112.3847034167
Total RSTAR energy: -112.6396237640
Total CCSD energy: -112.6509654474
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5746582 | 15.63725 | 126122.902 | 95.16 |
| ^1A1 | 2 | 0.6503913 | 17.69805 | 142744.380 | 95.85 |
| ^1A1 | 3 | 0.7682333 | 20.90469 | 168607.729 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5468190 | 14.87970 | 120012.903 | 98.85 |
| ^3A1 | 2 | 0.5785690 | 15.74366 | 126981.213 | 99.24 |
| ^3A1 | 3 | 0.6159547 | 16.76098 | 135186.440 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4407471 | 11.99334 | 96732.816 | 95.21 |
| ^1B1 | 2 | 0.6646480 | 18.08599 | 145873.380 | 94.58 |
| ^1B1 | 3 | 0.7654567 | 20.82914 | 167998.325 | 95.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3449386 | 9.38626 | 75705.266 | 99.27 |
| ^3B1 | 2 | 0.6181396 | 16.82043 | 135665.951 | 98.66 |
| ^3B1 | 3 | 0.7261901 | 19.76064 | 159380.306 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4407471 | 11.99334 | 96732.816 | 95.21 |
| ^1B2 | 2 | 0.6646480 | 18.08599 | 145873.380 | 94.58 |
| ^1B2 | 3 | 0.7654567 | 20.82914 | 167998.325 | 95.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3449386 | 9.38626 | 75705.266 | 99.27 |
| ^3B2 | 2 | 0.6181396 | 16.82043 | 135665.951 | 98.66 |
| ^3B2 | 3 | 0.7261901 | 19.76064 | 159380.306 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6481202 | 17.63625 | 142245.940 | 96.91 |
| ^1A2 | 2 | 0.6503909 | 17.69804 | 142744.311 | 94.36 |
| ^1A2 | 3 | 0.9973910 | 27.14039 | 218902.019 | 4.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6159549 | 16.76098 | 135186.466 | 99.19 |
| ^3A2 | 2 | 0.6391502 | 17.39216 | 140277.243 | 98.39 |
| ^3A2 | 3 | 0.9664189 | 26.29759 | 212104.420 | 5.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.0763072170
2 ^1A1 -112.0005741894
3 ^1A1 -111.8827321013
1 ^3A1 -112.1041464216
2 ^3A1 -112.0723964658
3 ^3A1 -112.0350106998
1 ^1B1 -112.2102183025
2 ^1B1 -111.9863174176
3 ^1B1 -111.8855087476
1 ^3B1 -112.3060268724
2 ^3B1 -112.0328258876
3 ^3B1 -111.9247753355
1 ^1B2 -112.2102183025
2 ^1B2 -111.9863174176
3 ^1B2 -111.8855087476
1 ^3B2 -112.3060268724
2 ^3B2 -112.0328258876
3 ^3B2 -111.9247753355
1 ^1A2 -112.0028452520
2 ^1A2 -112.0005745056
3 ^1A2 -111.6535744507
1 ^3A2 -112.0350105822
2 ^3A2 -112.0118152962
3 ^3A2 -111.6845465936
Total SCF energy: -112.3847034167
Total RSTAR energy: -112.6509654474
Total CC3 energy: -112.6569279046
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5728011 | 15.58671 | 125715.304 | 94.47 |
| ^1A1 | 2 | 0.6480782 | 17.63510 | 142236.722 | 94.92 |
| ^1A1 | 3 | 0.7664910 | 20.85728 | 168225.320 | 94.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5450656 | 14.83199 | 119628.067 | 98.68 |
| ^3A1 | 2 | 0.5792949 | 15.76342 | 127140.539 | 99.15 |
| ^3A1 | 3 | 0.6161834 | 16.76720 | 135236.613 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4391636 | 11.95025 | 96385.268 | 94.58 |
| ^1B1 | 2 | 0.6647677 | 18.08925 | 145899.651 | 93.08 |
| ^1B1 | 3 | 0.7627170 | 20.75458 | 167397.022 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3439435 | 9.35918 | 75486.876 | 99.18 |
| ^3B1 | 2 | 0.6192872 | 16.85166 | 135917.837 | 98.32 |
| ^3B1 | 3 | 0.7237504 | 19.69425 | 158844.843 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4391636 | 11.95025 | 96385.268 | 94.58 |
| ^1B2 | 2 | 0.6647677 | 18.08925 | 145899.651 | 93.08 |
| ^1B2 | 3 | 0.7627170 | 20.75458 | 167397.022 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3439435 | 9.35918 | 75486.876 | 99.18 |
| ^3B2 | 2 | 0.6192872 | 16.85166 | 135917.837 | 98.32 |
| ^3B2 | 3 | 0.7237504 | 19.69425 | 158844.843 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6474482 | 17.61796 | 142098.447 | 96.49 |
| ^1A2 | 2 | 0.6480772 | 17.63508 | 142236.503 | 92.91 |
| ^1A2 | 3 | 0.9188534 | 25.00327 | 201665.006 | 4.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6161835 | 16.76721 | 135236.645 | 99.09 |
| ^3A2 | 2 | 0.6365892 | 17.32247 | 139715.177 | 97.92 |
| ^3A2 | 3 | 0.8852485 | 24.08884 | 194289.584 | 9.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.0841268286
2 ^1A1 -112.0088497062
3 ^1A1 -111.8904369396
1 ^3A1 -112.1118623215
2 ^3A1 -112.0776329797
3 ^3A1 -112.0407445495
1 ^1B1 -112.2177643045
2 ^1B1 -111.9921601757
3 ^1B1 -111.8942109441
1 ^3B1 -112.3129843864
2 ^3B1 -112.0376406659
3 ^3B1 -111.9331775407
1 ^1B2 -112.2177643045
2 ^1B2 -111.9921601757
3 ^1B2 -111.8942109441
1 ^3B2 -112.3129843864
2 ^3B2 -112.0376406659
3 ^3B2 -111.9331775407
1 ^1A2 -112.0094797364
2 ^1A2 -112.0088507047
3 ^1A2 -111.7380745211
1 ^3A2 -112.0407444051
2 ^3A2 -112.0203387140
3 ^3A2 -111.7716794137
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1130.696 148.529
Date and time (Linux) : Wed Oct 9 14:39:19 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 51 seconds
Total wall time used in DALTON: 2 minutes 29 seconds
Date and time (Linux) : Wed Oct 9 14:39:19 2019
Host name : nazare064.cluster
Reference in New Issue Copy Permalink