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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:27:25 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.36688257 Isotope 1
5 : 0.00000000 0.00000000 -0.63311743 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6331174310
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3668825690
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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: F B 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.951850 0.000000 1.000000 0.000000
IC 1.951850 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 258923.08 MHz ( 8.636744 cm-1)
@ Nuclear repulsion energy : 45.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F 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 0.13635597 0.34658227 1.15607402
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 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
-26.415269 -7.997135 -1.717838 -0.695650 -0.260356
-0.098853
Huckel EWMO eigenvalues for symmetry : 2
-0.878475 -0.161425
Huckel EWMO eigenvalues for symmetry : 3
-0.878475 -0.161425
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:27:25 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 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 -117.775504924 7.25D+00 -1.18D+02 5 1 1 0
Virial theorem: -V/T = 1.896944
@ MULPOP B -0.43; F 0.43;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -119.282786213 2.05D+00 -1.51D+00 5 1 1 0
Virial theorem: -V/T = 1.860831
@ MULPOP B -1.06; F 1.06;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -119.411096847 5.10D-01 -1.28D-01 5 1 1 0
Virial theorem: -V/T = 1.890880
@ MULPOP B -1.58; F 1.58;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -119.422909347 8.40D-02 -1.18D-02 5 1 1 0
Virial theorem: -V/T = 1.886690
@ MULPOP B -1.55; F 1.55;
-----------------------------------------------------------------------------
@ 5 -119.423570387 1.40D-02 -6.61D-04 5 1 1 0
Virial theorem: -V/T = 1.886544
@ MULPOP B -1.57; F 1.57;
-----------------------------------------------------------------------------
@ 6 -119.423601193 3.21D-03 -3.08D-05 5 1 1 0
Virial theorem: -V/T = 1.886517
@ MULPOP B -1.57; F 1.57;
-----------------------------------------------------------------------------
@ 7 -119.423603045 7.45D-04 -1.85D-06 5 1 1 0
Virial theorem: -V/T = 1.886533
@ MULPOP B -1.57; F 1.57;
-----------------------------------------------------------------------------
@ 8 -119.423603188 9.48D-05 -1.43D-07 5 1 1 0
Virial theorem: -V/T = 1.886529
@ MULPOP B -1.57; F 1.57;
-----------------------------------------------------------------------------
@ 9 -119.423603189 1.12D-05 -9.14D-10 5 1 1 0
Virial theorem: -V/T = 1.886529
@ MULPOP B -1.57; F 1.57;
-----------------------------------------------------------------------------
@ 10 -119.423603189 1.33D-06 -1.75D-11 5 1 1 0
Virial theorem: -V/T = 1.886529
@ MULPOP B -1.57; F 1.57;
-----------------------------------------------------------------------------
@ 11 -119.423603189 2.69D-07 -2.27D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -119.423603189178 2.69D-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 -26.73166956 -8.29362583 -1.79181334 -0.73048522 -0.33738970
0.21414300 0.41986430 0.87830125 1.04957653 1.51846010
1.64029679 2.74483228 3.80752799 4.81798991 8.12759783
9.03487744
2 B1 -1.32113637 0.19673062 0.73512896 1.21038066 1.78468463
4.69633225
3 B2 -1.32113637 0.19673062 0.73512896 1.21038066 1.78468463
4.69633225
4 A2 0.87830125 3.80752799
E(LUMO) : 0.19673062 au (symmetry 2)
- E(HOMO) : -0.33738970 au (symmetry 1)
------------------------------------------
gap : 0.53412032 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.034 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -119.423603189178
@ Nuclear repulsion: 45.000000000000
@ Electronic energy: -164.423603189178
@ Final gradient norm: 0.000000269475
Date and time (Linux) : Wed Oct 9 15:27:25 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0038 1.0430 -0.0133 -0.0876 0.0598 0.0424 0.0377
2 B :s 0.0115 0.3166 1.0789 -1.6945 -0.4327 0.1661 -0.2783
3 B :s -0.0100 -0.2068 -0.6252 1.1306 -0.4228 -1.3238 1.8484
4 B :pz 0.0013 0.1375 0.6383 -1.4042 0.5317 -0.3851 0.8941
5 B :pz -0.0010 -0.0705 -0.3239 0.7339 -0.0727 -0.8438 -1.1949
6 B :dxx 0.0013 0.0025 -0.0196 -0.0003 -0.0008 0.1081 -0.2547
7 B :dyy 0.0013 0.0025 -0.0196 -0.0003 -0.0008 0.1081 -0.2547
8 B :dzz 0.0008 0.0188 0.0460 -0.1129 0.0533 0.0024 -0.2923
9 F :s 1.0031 -0.0312 0.0008 0.0011 0.0181 0.0170 -0.0289
10 F :s 0.0192 0.1434 1.0538 -0.2121 0.2743 0.2463 0.0324
11 F :s -0.0180 -0.2840 -0.7549 1.4335 -0.1890 0.7551 -0.5139
12 F :pz -0.0123 -0.1252 0.0051 1.1376 0.0158 0.1597 -0.0258
13 F :pz 0.0113 0.1087 0.0898 -0.2692 0.1262 0.1574 0.5810
14 F :dxx -0.0019 -0.0096 0.0068 -0.0019 -0.0103 -0.0094 -0.0058
15 F :dyy -0.0019 -0.0096 0.0068 -0.0019 -0.0103 -0.0094 -0.0058
16 F :dzz 0.0001 0.0122 0.0048 -0.0039 0.0185 -0.0015 -0.0057
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 -0.2278 -0.4178 0.9876 1.3820 -0.0000 -1.3928
2 B :s -0.0000 -1.5838 -1.1814 5.1430 5.8334 -0.0000 -6.5107
3 B :s -0.0000 0.4169 2.2714 -2.2911 -4.0046 0.0000 3.3613
4 B :pz 0.0000 -0.5096 0.3011 -1.3768 -1.5116 -0.0000 -4.3019
5 B :pz -0.0000 -0.1707 0.2213 0.1089 0.7525 0.0000 2.0028
6 B :dxx 0.4912 0.4629 -0.4676 -0.4709 0.4274 -0.1747 0.4672
7 B :dyy -0.4912 0.4629 -0.4676 -0.4709 0.4274 0.1747 0.4672
8 B :dzz 0.0000 -0.6398 -0.3325 -1.3054 -0.6256 -0.0000 -0.4452
9 F :s 0.0000 0.0002 0.0382 -0.0804 1.0685 -0.0000 0.6977
10 F :s 0.0000 -0.3032 0.4390 -0.4160 3.9219 -0.0000 2.4295
11 F :s -0.0000 1.5702 -0.3387 0.8470 -5.9453 0.0000 1.7300
12 F :pz -0.0000 0.4132 1.1327 -0.5429 -0.6529 0.0000 -0.5819
13 F :pz 0.0000 0.1876 -1.9091 2.3911 2.8216 -0.0000 1.0184
14 F :dxx 0.0283 0.0106 0.0690 -0.0299 0.0053 0.5206 0.3002
15 F :dyy -0.0283 0.0106 0.0690 -0.0299 0.0053 -0.5206 0.3002
16 F :dzz -0.0000 0.0001 -0.0338 0.0137 0.3858 0.0000 -0.6320
Orbital 15
1 B :s 1.0969
2 B :s 4.1920
3 B :s -2.5668
4 B :pz -0.0818
5 B :pz 0.1707
6 B :dxx 0.1760
7 B :dyy 0.1760
8 B :dzz -0.1560
9 F :s -0.1364
10 F :s -2.7699
11 F :s -2.3761
12 F :pz -0.3316
13 F :pz 1.4287
14 F :dxx 0.9487
15 F :dyy 0.9487
16 F :dzz 0.9407
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px 0.6377 -0.0450 1.4423 -1.5818 3.1161 3.6686
2 B :px -0.3123 -1.0979 -1.0725 0.0917 -1.3871 -1.6357
3 B :dxz 0.1391 -0.0587 -0.5981 -0.7474 1.6620 1.1323
4 F :px 1.0186 0.2648 -0.3245 -0.8653 -1.0613 -0.2966
5 F :px -0.4872 0.1647 -0.0551 2.8582 -1.5187 -2.2879
6 F :dxz -0.0775 -0.0214 -0.0297 0.0389 -0.0670 1.3059
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py 0.6377 -0.0450 1.4423 -1.5818 3.1161 3.6686
2 B :py -0.3123 -1.0979 -1.0725 0.0917 -1.3871 -1.6357
3 B :dyz 0.1391 -0.0587 -0.5981 -0.7474 1.6620 1.1323
4 F :py 1.0186 0.2648 -0.3245 -0.8653 -1.0613 -0.2966
5 F :py -0.4872 0.1647 -0.0551 2.8582 -1.5187 -2.2879
6 F :dyz -0.0775 -0.0214 -0.0297 0.0389 -0.0670 1.3059
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9825 -0.3495
2 F :dxy -0.0566 1.0412
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:27:25 2019
Host name : nazare063.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 : -119.6486356343913542
Iter. 1: Coupled cluster CC2 energy : -119.6485375276644731
Iter. 2: Coupled cluster CC2 energy : -119.6497886557411334
Iter. 3: Coupled cluster CC2 energy : -119.6499351218065215
Iter. 4: Coupled cluster CC2 energy : -119.6499047271405800
Iter. 5: Coupled cluster CC2 energy : -119.6499046704137328
Iter. 6: Coupled cluster CC2 energy : -119.6499063040416928
Iter. 7: Coupled cluster CC2 energy : -119.6499064684751659
Iter. 8: Coupled cluster CC2 energy : -119.6499064400858998
Iter. 9: Coupled cluster CC2 energy : -119.6499064440899787
CC2 energy converged to within 0.10D-07 is -119.649906444090
Final 2-norm of the CC vector function: 9.77217989D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.4236031892
Total MP2 energy: -119.6486356344
Total CC2 energy: -119.6499064441
+--------------------------------------------+
! 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. 46
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3150425167 8.5727429648
2 0.5041987511 13.7199459356
3 0.5482727356 14.9192600612
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.334863927375139
@@ 1 2 -119.145707692945450
@@ 1 3 -119.101633708454273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1074 %
Double Excitation Contribution : 1.8926 %
||T1||/||T2|| : 7.1998
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 | | 0.986715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.035552 |
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.051616 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.077496 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.031538 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.028918 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.028918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8378 %
Double Excitation Contribution : 2.1622 %
||T1||/||T2|| : 6.7268
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 | | -0.598503 |
| 1 1 | 2 5 | 46 | | 0.778600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.040502 |
| 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | -0.035149 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.036021 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.048886 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | 0.032206 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | 0.032206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.029409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7642 %
Double Excitation Contribution : 3.2358 %
||T1||/||T2|| : 5.4685
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 | | 0.790087 |
| 1 1 | 2 5 | 46 | | 0.577142 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.055225 |
| 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.046962 |
| 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | 0.038717 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.071393 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.038603 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.043088 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.043088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196738
Printed all double excitations greater than 0.035977
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2954403757 8.0393415740
2 0.4110877568 11.1862668934
3 0.5069416245 13.7945833158
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.354466068400441
@@ 1 2 -119.238818687322151
@@ 1 3 -119.142964819609290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5981 %
Double Excitation Contribution (+/-): 0.0818 % / 0.3201 %
||T1||/||T2|| : 15.7415
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 | | 0.989041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.031734 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.020802 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.014148 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.014148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8396 %
Double Excitation Contribution (+/-): 0.0295 % / 0.1309 %
||T1||/||T2|| : 24.9474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.991456 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.014529 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.012744 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.009883 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.009883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199840
Printed all double excitations greater than 0.008010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7512 %
Double Excitation Contribution (+/-): 0.4172 % / 0.8316 %
||T1||/||T2|| : 8.8927
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 | | 0.979543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 37 34 | (-) 700 | 0.026382 |
| 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.026881 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.030362 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.037589 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (+) 1687 | -0.022726 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.026085 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (+) 1987 | -0.022726 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.026085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022350
*******************************************************************************
--------------------------
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. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3033310288 8.2540571661
2 0.5272036156 14.3459401415
3 0.7430301484 20.2188788474
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.346575415339160
@@ 2 2 -119.122702828469869
@@ 2 3 -118.906876295699576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6841 %
Double Excitation Contribution : 2.3159 %
||T1||/||T2|| : 6.4946
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 | | 0.986913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061549 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101046 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.044197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7975 %
Double Excitation Contribution : 4.2025 %
||T1||/||T2|| : 4.7744
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 | | 0.969726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.064058 |
| 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056079 |
| 2 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.045940 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.049279 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.052324 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.042679 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.050837 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.082027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195752
Printed all double excitations greater than 0.041000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2564 %
Double Excitation Contribution : 1.7436 %
||T1||/||T2|| : 7.5068
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 | | 0.987080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.055534 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.051381 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.042174 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038166 |
| 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.038166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026409
*******************************************************************************
--------------------------
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. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2475471819 6.7361014757
2 0.5225522183 14.2193691829
3 0.6197217030 16.8634853643
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.402359262231244
@@ 2 2 -119.127354225755283
@@ 2 3 -119.030184741065042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7229 %
Double Excitation Contribution (+/-): 0.0473 % / 0.2298 %
||T1||/||T2|| : 18.9715
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 | | 0.985211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027761 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.012740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199723
Printed all double excitations greater than 0.010527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5453 %
Double Excitation Contribution (+/-): 0.4460 % / 1.0087 %
||T1||/||T2|| : 8.2305
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 | | 0.979138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.030165 |
| 2 1 1 1 | 4 5 5 3 | 24 27 | (-) 1012 | -0.028817 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.026018 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025554 |
| 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.027981 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.040964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7791 %
Double Excitation Contribution (+/-): 0.0517 % / 0.1692 %
||T1||/||T2|| : 21.2530
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 | | 0.983815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.013237 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199779
Printed all double excitations greater than 0.009400
*******************************************************************************
--------------------------
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. 22
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3033310288 8.2540571661
2 0.5272036156 14.3459401415
3 0.7430301484 20.2188788474
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.346575415339146
@@ 3 2 -119.122702828469869
@@ 3 3 -118.906876295699576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6841 %
Double Excitation Contribution : 2.3159 %
||T1||/||T2|| : 6.4946
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 | | 0.986913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061549 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101046 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.044197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7975 %
Double Excitation Contribution : 4.2025 %
||T1||/||T2|| : 4.7744
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 | | 0.969726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.064058 |
| 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056079 |
| 3 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.045940 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.042679 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.050837 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.049279 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.052324 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.082027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195752
Printed all double excitations greater than 0.041000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2564 %
Double Excitation Contribution : 1.7436 %
||T1||/||T2|| : 7.5068
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 | | 0.987080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.055534 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.051381 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.042174 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.038166 |
| 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.038166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026409
*******************************************************************************
--------------------------
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. 22
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2475471819 6.7361014757
2 0.5225522183 14.2193691829
3 0.6197217030 16.8634853643
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.402359262231244
@@ 3 2 -119.127354225755269
@@ 3 3 -119.030184741065028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7229 %
Double Excitation Contribution (+/-): 0.0473 % / 0.2298 %
||T1||/||T2|| : 18.9715
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 | | 0.985211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027761 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.012740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199723
Printed all double excitations greater than 0.010527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5453 %
Double Excitation Contribution (+/-): 0.4460 % / 1.0087 %
||T1||/||T2|| : 8.2305
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 | | 0.979138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.030165 |
| 3 1 1 1 | 4 5 5 3 | 24 27 | (-) 1012 | -0.028817 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025554 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.026018 |
| 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.027981 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.040964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7791 %
Double Excitation Contribution (+/-): 0.0517 % / 0.1692 %
||T1||/||T2|| : 21.2530
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 | | 0.983815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.013237 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199779
Printed all double excitations greater than 0.009400
*******************************************************************************
--------------------------
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.801
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.796
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8638812189 23.5074037590
2 1.0717197848 29.1629788298
3 1.0874341488 29.5905884259
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -118.786025225200220
@@ 4 2 -118.578186659283901
@@ 4 3 -118.562472295293119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5994 %
Double Excitation Contribution : 6.4006 %
||T1||/||T2|| : 3.8241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.967108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.216679 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.051395 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.051392 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.052574 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | 0.054043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.193494
Printed all double excitations greater than 0.050599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3105 %
Double Excitation Contribution : 84.6895 %
||T1||/||T2|| : 0.4252
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 | | -0.232014 |
| 3 2 | 1 1 | 11 | | -0.232014 |
| 4 1 | 1 5 | 9 | | 0.206864 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.917650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.078257
Printed all double excitations greater than 0.184054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5078 %
Double Excitation Contribution : 4.4922 %
||T1||/||T2|| : 4.6109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.973189 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.058466 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.058478 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.071593 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1868 | 0.047453 |
| 4 1 1 1 | 1 11 4 2 | 7 22 | 1871 | 0.051966 |
| 4 1 1 1 | 2 1 4 3 | 8 23 | 1892 | -0.048029 |
| 3 1 2 1 | 3 1 1 3 | 13 23 | 1897 | -0.048030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042390
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.796
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8164652765 22.2171503337
2 1.0629044207 28.9231005714
3 1.0858979869 29.5487873348
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -118.833441167563223
@@ 4 2 -118.587002023344368
@@ 4 3 -118.564008457174211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8225 %
Double Excitation Contribution (+/-): 0.0309 % / 0.1466 %
||T1||/||T2|| : 23.7121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.996752 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.012309 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.014116 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.012626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199822
Printed all double excitations greater than 0.008427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8703 %
Double Excitation Contribution (+/-): 0.1217 % / 75.0080 %
||T1||/||T2|| : 0.5754
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 | | -0.350120 |
| 3 2 | 1 1 | 11 | | 0.350120 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.864649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.099740
Printed all double excitations greater than 0.173355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7175 %
Double Excitation Contribution (+/-): 0.3030 % / 0.9795 %
||T1||/||T2|| : 8.7736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | -0.984752 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.028900 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.028900 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1868 | 0.024277 |
| 4 1 1 1 | 1 11 4 2 | 7 22 | (-) 1871 | 0.024776 |
| 4 1 1 1 | 2 1 4 3 | 8 23 | (-) 1892 | -0.024306 |
| 3 1 2 1 | 3 1 1 3 | 13 23 | (-) 1897 | -0.024306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022649
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 : -119.6499064440899787
Iter. 1: Coupled cluster CCSD energy : -119.6586418836111392
Iter. 2: Coupled cluster CCSD energy : -119.6621791683508036
Iter. 3: Coupled cluster CCSD energy : -119.6620716516601135
Iter. 4: Coupled cluster CCSD energy : -119.6620539560735779
Iter. 5: Coupled cluster CCSD energy : -119.6620551577029659
Iter. 6: Coupled cluster CCSD energy : -119.6620537396814399
Iter. 7: Coupled cluster CCSD energy : -119.6620537463709297
CCSD energy converged to within 0.10D-07 is -119.662053746371
Final 2-norm of the CC vector function: 6.74719612D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.4236031892
Total RSTAR energy: -119.6499064441
Total CCSD energy: -119.6620537464
+--------------------------------------------+
! 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 0.3143096117 8.5527996038
2 0.5021522085 13.6642566781
3 0.5506410955 14.9837064116
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.347744134708222
@@ 1 2 -119.159901537845158
@@ 1 3 -119.111412650866910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7735 %
Double Excitation Contribution : 3.2265 %
||T1||/||T2|| : 5.4766
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 | | 0.980666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.042177 |
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.058808 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.113295 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.053321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196747
Printed all double excitations greater than 0.035925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5309 %
Double Excitation Contribution : 3.4691 %
||T1||/||T2|| : 5.2750
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 | | -0.523222 |
| 1 1 | 2 5 | 46 | | 0.825020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.040058 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.090746 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.058612 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.058612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196500
Printed all double excitations greater than 0.037251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7829 %
Double Excitation Contribution : 4.2171 %
||T1||/||T2|| : 4.7658
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 | | 0.834547 |
| 1 1 | 2 5 | 46 | | 0.499429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.051029 |
| 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.044295 |
| 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | 0.048764 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.091103 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.057306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195737
Printed all double excitations greater than 0.041071
--------------------------
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 0.2961796660 8.0594586873
2 0.4143640640 11.2754197496
3 0.5090741995 13.8526136351
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.365874080349400
@@ 1 2 -119.247689682322971
@@ 1 3 -119.152979546829897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3297 %
Double Excitation Contribution (+/-): 0.0856 % / 0.5847 %
||T1||/||T2|| : 12.1731
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 | | 0.988591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048048 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.028886 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.017789 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.017789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6851 %
Double Excitation Contribution (+/-): 0.0309 % / 0.2840 %
||T1||/||T2|| : 17.7911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.991153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.025870 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.011285 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.015971 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.018330 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.018330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199685
Printed all double excitations greater than 0.011224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6011 %
Double Excitation Contribution (+/-): 0.4283 % / 0.9705 %
||T1||/||T2|| : 8.3956
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 | | 0.978997 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 37 34 | (-) 700 | 0.024177 |
| 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.026692 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.039126 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.049052 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.024093 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.024093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023655
*******************************************************************************
--------------------------
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 0.2992488167 8.1429745268
2 0.5326006374 14.4928005745
3 0.7335727338 19.9615295059
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.362804929626250
@@ 2 2 -119.129453108979817
@@ 2 3 -118.928481012551373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3390 %
Double Excitation Contribution : 4.6610 %
||T1||/||T2|| : 4.5227
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 | | 0.975160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081027 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.158318 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.066411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1681 %
Double Excitation Contribution : 4.8319 %
||T1||/||T2|| : 4.4380
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 | | 0.965828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.053601 |
| 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.048597 |
| 2 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.048335 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.047394 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.044926 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.106616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195108
Printed all double excitations greater than 0.043963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5949 %
Double Excitation Contribution : 11.4051 %
||T1||/||T2|| : 2.7871
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 | | 0.935228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.218617 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.159300 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.104529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.188250
Printed all double excitations greater than 0.067543
*******************************************************************************
--------------------------
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 0.2492105991 6.7813653615
2 0.5271627065 14.3448269466
3 0.6211884649 16.9033979846
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.412843147265505
@@ 2 2 -119.134891039911096
@@ 2 3 -119.040865281491904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4828 %
Double Excitation Contribution (+/-): 0.0485 % / 0.4687 %
||T1||/||T2|| : 13.8690
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 | | 0.984536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.016311 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.045658 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3213 %
Double Excitation Contribution (+/-): 0.4164 % / 1.2623 %
||T1||/||T2|| : 7.6531
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 | | 0.977048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.033843 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.028105 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.054480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4727 %
Double Excitation Contribution (+/-): 0.0739 % / 0.4534 %
||T1||/||T2|| : 13.7344
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 | | 0.983421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.031444 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028223 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.015653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014524
*******************************************************************************
--------------------------
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 0.2992488167 8.1429745268
2 0.5326006374 14.4928005745
3 0.7335727338 19.9615295059
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.362804929626250
@@ 3 2 -119.129453108979817
@@ 3 3 -118.928481012551373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3390 %
Double Excitation Contribution : 4.6610 %
||T1||/||T2|| : 4.5227
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 | | 0.975160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081027 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.158318 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.066411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1681 %
Double Excitation Contribution : 4.8319 %
||T1||/||T2|| : 4.4380
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 | | 0.965828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.053601 |
| 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.048597 |
| 3 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.048335 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.044926 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.047394 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.106616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195108
Printed all double excitations greater than 0.043963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5949 %
Double Excitation Contribution : 11.4051 %
||T1||/||T2|| : 2.7871
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 | | 0.935228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.218617 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.159300 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.104529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.188250
Printed all double excitations greater than 0.067543
*******************************************************************************
--------------------------
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 0.2492105991 6.7813653615
2 0.5271627065 14.3448269466
3 0.6211884649 16.9033979846
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.412843147265505
@@ 3 2 -119.134891039911096
@@ 3 3 -119.040865281491904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4828 %
Double Excitation Contribution (+/-): 0.0485 % / 0.4687 %
||T1||/||T2|| : 13.8690
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 | | 0.984536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.016311 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.045658 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3213 %
Double Excitation Contribution (+/-): 0.4164 % / 1.2623 %
||T1||/||T2|| : 7.6531
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 | | 0.977048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.033843 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.028105 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.054480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4727 %
Double Excitation Contribution (+/-): 0.0739 % / 0.4534 %
||T1||/||T2|| : 13.7344
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 | | 0.983421 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.031444 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028223 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.015653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014524
*******************************************************************************
--------------------------
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 0.7127069088 19.3937415254
2 0.8784876351 23.9048645634
3 1.0264365098 27.9307582344
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -118.949346837535941
@@ 4 2 -118.783566111234265
@@ 4 3 -118.635617236604745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0687 %
Double Excitation Contribution : 88.9313 %
||T1||/||T2|| : 0.3528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.326723 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.874910 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.225214 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.225214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.066539
Printed all double excitations greater than 0.188607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9808 %
Double Excitation Contribution : 20.0192 %
||T1||/||T2|| : 1.9988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.892448 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.354360 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.137885 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.115667 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | 0.093532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.178864
Printed all double excitations greater than 0.089486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.0118 %
Double Excitation Contribution : 68.9882 %
||T1||/||T2|| : 0.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.541364 |
| 4 1 | 1 5 | 9 | | 0.115739 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.496167 |
| 3 2 1 1 | 1 2 5 4 | 21 17 | 629 | 0.178529 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.496165 |
| 3 2 1 1 | 2 1 4 5 | 17 21 | 777 | 0.178524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9287
Printed all single excitations greater than 0.111376
Printed all double excitations greater than 0.166118
*******************************************************************************
--------------------------
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 0.7008907084 19.0722063559
2 0.8174130310 22.2429400448
3 0.9884121127 26.8960617578
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -118.961163037956723
@@ 4 2 -118.844640715370261
@@ 4 3 -118.673641633621344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7039 %
Double Excitation Contribution (+/-): 0.2257 % / 98.0703 %
||T1||/||T2|| : 0.1317
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 | | -0.091271 |
| 3 2 | 1 1 | 11 | | 0.091271 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.934179 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.205829 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.205829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.026107
Printed all double excitations greater than 0.198289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5132 %
Double Excitation Contribution (+/-): 0.0403 % / 0.4465 %
||T1||/||T2|| : 14.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.995580 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.018023 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.018023 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.025026 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.029632 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.021971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9665 %
Double Excitation Contribution (+/-): 0.2389 % / 81.7946 %
||T1||/||T2|| : 0.4680
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 | | -0.248297 |
| 3 2 | 1 1 | 11 | | -0.248297 |
| 4 1 | 1 4 | 7 | | 0.220370 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.613502 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.613502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.084774
Printed all double excitations greater than 0.181145
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 : -119.6620537463709297
Iter. 1: Coupled cluster CC3 energy : -119.6653420346688819
Iter. 2: Coupled cluster CC3 energy : -119.6653276915979944
Iter. 3: Coupled cluster CC3 energy : -119.6654271304275881
Iter. 4: Coupled cluster CC3 energy : -119.6654345495934564
Iter. 5: Coupled cluster CC3 energy : -119.6654321240298771
Iter. 6: Coupled cluster CC3 energy : -119.6654318265598391
Iter. 7: Coupled cluster CC3 energy : -119.6654319114254008
Iter. 8: Coupled cluster CC3 energy : -119.6654319197638898
CC3 energy converged to within 0.10D-07 is -119.665431919764
Final 2-norm of the CC vector function: 5.95221745D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.4236031892
Total RSTAR energy: -119.6620537464
Total CC3 energy: -119.6654319198
+--------------------------------------------+
! 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= 0.550641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3148880964 8.5685409748
2 0.5013012565 13.6411010964
3 0.5515319537 15.0079478955
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.350543823344964
@@ 1 2 -119.164130663234658
@@ 1 3 -119.113899966087899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2918 %
Double Excitation Contribution : 3.7082 %
||T1||/||T2|| : 5.0958
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 | | 0.978302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.052353 |
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.065356 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.119030 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.054754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8470 %
Double Excitation Contribution : 4.1530 %
||T1||/||T2|| : 4.8041
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 | | -0.486432 |
| 1 1 | 2 5 | 46 | | 0.843547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.042909 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.094484 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.069911 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.069911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195803
Printed all double excitations greater than 0.040758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4443 %
Double Excitation Contribution : 5.5557 %
||T1||/||T2|| : 4.1231
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 | | 0.826407 |
| 1 1 | 2 5 | 46 | | 0.500041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.066029 |
| 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.050321 |
| 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | 0.052202 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.117674 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.058343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194365
Printed all double excitations greater than 0.047141
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= 0.551532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314888 8.568545
2 0.501301 13.641100
3 0.551533 15.007988
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 -119.113898500085455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2918 %
Double Excitation Contribution : 3.7082 %
||T1||/||T2|| : 5.0958
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 | | 0.978302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.052353 |
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.065356 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.119030 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.054754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8470 %
Double Excitation Contribution : 4.1530 %
||T1||/||T2|| : 4.8041
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 | | -0.486417 |
| 1 1 | 2 5 | 46 | | 0.843556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.042908 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.094485 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.069912 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.069912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195803
Printed all double excitations greater than 0.040758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4443 %
Double Excitation Contribution : 5.5557 %
||T1||/||T2|| : 4.1231
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 | | 0.826410 |
| 1 1 | 2 5 | 46 | | 0.500036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.066029 |
| 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.050321 |
| 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | 0.052202 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.117674 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.058342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194365
Printed all double excitations greater than 0.047141
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= 0.501301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314892 8.568638
2 0.501335 13.642014
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -119.164097101370245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2990 %
Double Excitation Contribution : 3.7010 %
||T1||/||T2|| : 5.1010
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 | | 0.978338 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.052194 |
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.065260 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.118947 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.054751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196264
Printed all double excitations greater than 0.038476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8593 %
Double Excitation Contribution : 4.1407 %
||T1||/||T2|| : 4.8115
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 | | -0.486645 |
| 1 1 | 2 5 | 46 | | 0.843493 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.042868 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.094468 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.069745 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.069745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040697
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314897 8.568781
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -119.350535000442534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3265 %
Double Excitation Contribution : 3.6735 %
||T1||/||T2|| : 5.1207
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 | | 0.978474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.051550 |
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.064883 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.118631 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.054679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196292
Printed all double excitations greater than 0.038333
--------------------------
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= 0.509074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2971945444 8.0870749336
2 0.4155641978 11.3080770505
3 0.5120781399 13.9343550097
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.368237375333592
@@ 1 2 -119.249867721952953
@@ 1 3 -119.153353779886203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2490 %
Double Excitation Contribution (+/-): 0.0973 % / 0.6537 %
||T1||/||T2|| : 11.4959
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 | | 0.987966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050611 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.029614 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.018998 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.018998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6506 %
Double Excitation Contribution (+/-): 0.0348 % / 0.3146 %
||T1||/||T2|| : 16.8879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.991122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.027609 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.016029 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.019198 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.019198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199650
Printed all double excitations greater than 0.011822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1264 %
Double Excitation Contribution (+/-): 0.5908 % / 1.2828 %
||T1||/||T2|| : 7.2369
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 | | 0.976490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 37 34 | (-) 700 | 0.028174 |
| 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.028854 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.050318 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.061973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198118
Printed all double excitations greater than 0.027376
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= 0.512078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297196 8.087110
2 0.415565 11.308099
3 0.512088 13.934623
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -119.153343934933645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2490 %
Double Excitation Contribution (+/-): 0.0973 % / 0.6537 %
||T1||/||T2|| : 11.4959
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 | | 0.987966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050611 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.029614 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.018998 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.018998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6506 %
Double Excitation Contribution (+/-): 0.0348 % / 0.3146 %
||T1||/||T2|| : 16.8879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.991122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.027609 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.016029 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.019198 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.019198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199650
Printed all double excitations greater than 0.011822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1264 %
Double Excitation Contribution (+/-): 0.5908 % / 1.2828 %
||T1||/||T2|| : 7.2369
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 | | 0.976490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 37 34 | (-) 700 | 0.028174 |
| 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.028854 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.050318 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.061973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198118
Printed all double excitations greater than 0.027376
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= 0.415565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297187 8.086876
2 0.415549 11.307654
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -119.249883261917901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2510 %
Double Excitation Contribution (+/-): 0.0969 % / 0.6521 %
||T1||/||T2|| : 11.5113
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 | | 0.987986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050551 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.029599 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.018972 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.018972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6513 %
Double Excitation Contribution (+/-): 0.0347 % / 0.3141 %
||T1||/||T2|| : 16.9043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.991125 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.027579 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.016028 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.019187 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.019187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199651
Printed all double excitations greater than 0.011811
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297182 8.086745
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -119.368249483226307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2538 %
Double Excitation Contribution (+/-): 0.0965 % / 0.6497 %
||T1||/||T2|| : 11.5332
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 | | 0.988002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050460 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.029578 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.018936 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.018936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017276
*******************************************************************************
--------------------------
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= 0.733573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2998233756 8.1586090692
2 0.5337260092 14.5234234995
3 0.7218753337 19.6432270557
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.365608544139931
@@ 2 2 -119.131705910553762
@@ 2 3 -118.943556586111256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8340 %
Double Excitation Contribution : 5.1660 %
||T1||/||T2|| : 4.2845
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 | | 0.972609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089891 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.165183 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.194765
Printed all double excitations greater than 0.045458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3337 %
Double Excitation Contribution : 6.6663 %
||T1||/||T2|| : 3.7418
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 | | 0.956339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.071276 |
| 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056963 |
| 2 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.052360 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051847 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051704 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.137900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193219
Printed all double excitations greater than 0.051638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4990 %
Double Excitation Contribution : 44.5010 %
||T1||/||T2|| : 1.1168
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 | | 0.736041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.577994 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.173948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.148995
Printed all double excitations greater than 0.133418
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= 0.721875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299822 8.158561
2 0.533730 14.523523
3 0.721975 19.645948
Converged root to diff. -0.000100 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -118.943456601105950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8343 %
Double Excitation Contribution : 5.1657 %
||T1||/||T2|| : 4.2847
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 | | 0.972611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089869 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.165185 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.194766
Printed all double excitations greater than 0.045456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3412 %
Double Excitation Contribution : 6.6588 %
||T1||/||T2|| : 3.7440
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 | | 0.956380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.071190 |
| 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056927 |
| 2 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.052347 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051806 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051685 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.137800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193227
Printed all double excitations greater than 0.051609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.8062 %
Double Excitation Contribution : 44.1938 %
||T1||/||T2|| : 1.1237
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 | | 0.738132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.575742 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.173278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.149407
Printed all double excitations greater than 0.132957
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= 0.533730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299802 8.158014
2 0.533783 14.524972
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -119.131648996377052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8649 %
Double Excitation Contribution : 5.1351 %
||T1||/||T2|| : 4.2981
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 | | 0.972766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089325 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.164803 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.045321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4723 %
Double Excitation Contribution : 6.5277 %
||T1||/||T2|| : 3.7841
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 | | 0.957050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.069882 |
| 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056500 |
| 2 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.052165 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051282 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051517 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.135470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193362
Printed all double excitations greater than 0.051099
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299784 8.157537
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -119.365647940467881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8965 %
Double Excitation Contribution : 5.1035 %
||T1||/||T2|| : 4.3121
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 | | 0.972927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088760 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.164400 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.194830
Printed all double excitations greater than 0.045182
*******************************************************************************
--------------------------
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= 0.621188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2504964107 6.8163540750
2 0.5285064334 14.3813916162
3 0.6200557395 16.8725749602
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.414935509054246
@@ 2 2 -119.136925486380477
@@ 2 3 -119.045376180223300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4270 %
Double Excitation Contribution (+/-): 0.0555 % / 0.5175 %
||T1||/||T2|| : 13.1725
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 | | 0.984075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017626 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047253 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6236 %
Double Excitation Contribution (+/-): 0.5893 % / 1.7871 %
||T1||/||T2|| : 6.4094
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 | | 0.973429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.034020 |
| 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.044033 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.038387 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.069915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3165 %
Double Excitation Contribution (+/-): 0.1111 % / 0.5725 %
||T1||/||T2|| : 12.0539
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 | | 0.982152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.019330 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023585 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.016780 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035722 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016535
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= 0.620056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250496 6.816339
2 0.528502 14.381284
3 0.620056 16.872584
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -119.045375836682197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4270 %
Double Excitation Contribution (+/-): 0.0555 % / 0.5175 %
||T1||/||T2|| : 13.1725
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 | | 0.984075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017626 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047253 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6236 %
Double Excitation Contribution (+/-): 0.5893 % / 1.7871 %
||T1||/||T2|| : 6.4094
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 | | 0.973429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.034020 |
| 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.044033 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.038387 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.069915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3165 %
Double Excitation Contribution (+/-): 0.1111 % / 0.5725 %
||T1||/||T2|| : 12.0539
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 | | 0.982153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.019330 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023585 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.016780 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035722 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016535
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= 0.528502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250474 6.815749
2 0.528529 14.382002
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -119.136903047827033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4285 %
Double Excitation Contribution (+/-): 0.0553 % / 0.5162 %
||T1||/||T2|| : 13.1903
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 | | 0.984089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017599 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047211 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6494 %
Double Excitation Contribution (+/-): 0.5825 % / 1.7681 %
||T1||/||T2|| : 6.4454
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 | | 0.973554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.033715 |
| 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.043620 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.038041 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.069360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030663
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250418 6.814219
Converged root to diff. 0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -119.415013983488024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4332 %
Double Excitation Contribution (+/-): 0.0547 % / 0.5122 %
||T1||/||T2|| : 13.2446
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 | | 0.984128 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017500 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047080 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015058
*******************************************************************************
--------------------------
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= 0.733573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2998233756 8.1586090692
2 0.5337260092 14.5234234995
3 0.7218753337 19.6432270557
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.365608544139945
@@ 3 2 -119.131705910553762
@@ 3 3 -118.943556586111256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8340 %
Double Excitation Contribution : 5.1660 %
||T1||/||T2|| : 4.2845
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 | | 0.972609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089891 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.165183 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.194765
Printed all double excitations greater than 0.045458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3337 %
Double Excitation Contribution : 6.6663 %
||T1||/||T2|| : 3.7418
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 | | 0.956339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.071276 |
| 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056963 |
| 3 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.052360 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051847 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051704 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.137900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193219
Printed all double excitations greater than 0.051638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4990 %
Double Excitation Contribution : 44.5010 %
||T1||/||T2|| : 1.1168
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 | | 0.736041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.577994 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.173948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.148995
Printed all double excitations greater than 0.133418
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= 0.721875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299822 8.158561
2 0.533730 14.523523
3 0.721975 19.645948
Converged root to diff. -0.000100 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -118.943456601105950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8343 %
Double Excitation Contribution : 5.1657 %
||T1||/||T2|| : 4.2847
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 | | 0.972611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089869 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.165185 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.194766
Printed all double excitations greater than 0.045456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3412 %
Double Excitation Contribution : 6.6588 %
||T1||/||T2|| : 3.7440
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 | | 0.956380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.071190 |
| 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056927 |
| 3 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.052347 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051806 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051685 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.137800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193227
Printed all double excitations greater than 0.051609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.8062 %
Double Excitation Contribution : 44.1938 %
||T1||/||T2|| : 1.1237
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 | | 0.738132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.575742 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.173278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.149407
Printed all double excitations greater than 0.132957
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= 0.533730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299802 8.158014
2 0.533783 14.524972
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -119.131648996377052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8649 %
Double Excitation Contribution : 5.1351 %
||T1||/||T2|| : 4.2981
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 | | 0.972766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089325 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.164803 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.045321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4723 %
Double Excitation Contribution : 6.5277 %
||T1||/||T2|| : 3.7841
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 | | 0.957050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.069882 |
| 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.056500 |
| 3 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.052165 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051282 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051517 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.135470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193362
Printed all double excitations greater than 0.051099
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299784 8.157537
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -119.365647940467881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8965 %
Double Excitation Contribution : 5.1035 %
||T1||/||T2|| : 4.3121
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 | | 0.972927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088760 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.164400 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.067337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.194830
Printed all double excitations greater than 0.045182
*******************************************************************************
--------------------------
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= 0.621188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2504964107 6.8163540750
2 0.5285064334 14.3813916162
3 0.6200557395 16.8725749602
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.414935509054246
@@ 3 2 -119.136925486380477
@@ 3 3 -119.045376180223315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4270 %
Double Excitation Contribution (+/-): 0.0555 % / 0.5175 %
||T1||/||T2|| : 13.1725
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 | | 0.984075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017626 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047253 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6236 %
Double Excitation Contribution (+/-): 0.5893 % / 1.7871 %
||T1||/||T2|| : 6.4094
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 | | 0.973429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.034020 |
| 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.044033 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.038387 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.069915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3165 %
Double Excitation Contribution (+/-): 0.1111 % / 0.5725 %
||T1||/||T2|| : 12.0539
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 | | 0.982152 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.019330 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023585 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.016780 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035722 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016535
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= 0.620056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250496 6.816339
2 0.528502 14.381284
3 0.620056 16.872584
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -119.045375836682211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4270 %
Double Excitation Contribution (+/-): 0.0555 % / 0.5175 %
||T1||/||T2|| : 13.1725
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 | | 0.984075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017626 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047253 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6236 %
Double Excitation Contribution (+/-): 0.5893 % / 1.7871 %
||T1||/||T2|| : 6.4094
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 | | 0.973429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.034020 |
| 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.044033 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.038387 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.069915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3165 %
Double Excitation Contribution (+/-): 0.1111 % / 0.5725 %
||T1||/||T2|| : 12.0539
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 | | 0.982153 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.019330 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.023585 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.016780 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035722 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.029191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016535
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= 0.528502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250474 6.815749
2 0.528529 14.382002
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -119.136903047827033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4285 %
Double Excitation Contribution (+/-): 0.0553 % / 0.5162 %
||T1||/||T2|| : 13.1903
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 | | 0.984089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017599 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047211 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6494 %
Double Excitation Contribution (+/-): 0.5825 % / 1.7681 %
||T1||/||T2|| : 6.4454
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 | | 0.973554 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.033715 |
| 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | -0.043620 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.038041 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.069360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197635
Printed all double excitations greater than 0.030663
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250418 6.814219
Converged root to diff. 0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -119.415013983488024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4332 %
Double Excitation Contribution (+/-): 0.0547 % / 0.5122 %
||T1||/||T2|| : 13.2446
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 | | 0.984128 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017500 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.047080 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015058
*******************************************************************************
--------------------------
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= 1.026437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6677063850 18.1692149803
2 0.8659359066 23.5633146549
3 0.9089149912 24.7328350400
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -118.997725534812830
@@ 4 2 -118.799496013191373
@@ 4 3 -118.756516928555740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4273 %
Double Excitation Contribution : 93.5727 %
||T1||/||T2|| : 0.2621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.247225 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.898639 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.203475 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.203475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.050704
Printed all double excitations greater than 0.193466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9363 %
Double Excitation Contribution : 28.0637 %
||T1||/||T2|| : 1.6010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.843500 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.241227 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.241226 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.231071 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.160580 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.160574 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.140465 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.115119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.169631
Printed all double excitations greater than 0.105950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3241 %
Double Excitation Contribution : 86.6759 %
||T1||/||T2|| : 0.3921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.182254 |
| 4 1 | 1 5 | 9 | | 0.315701 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.582939 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.582929 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.245763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.073004
Printed all double excitations greater than 0.186200
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= 0.908915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669737 18.224472
2 0.867008 23.592480
3 0.913773 24.865034
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= 0.913773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669658 18.222324
2 0.866969 23.591416
3 0.913580 24.859788
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= 0.913580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669661 18.222409
2 0.866970 23.591459
3 0.913588 24.859998
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -118.751843792645388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5794 %
Double Excitation Contribution : 93.4206 %
||T1||/||T2|| : 0.2654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.250226 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.898095 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.205078 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.205077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.051301
Printed all double excitations greater than 0.193309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7653 %
Double Excitation Contribution : 26.2347 %
||T1||/||T2|| : 1.6768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.854759 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.217758 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.217758 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.244455 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.156934 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.156934 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.141987 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.116604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.171773
Printed all double excitations greater than 0.102440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7429 %
Double Excitation Contribution : 88.2571 %
||T1||/||T2|| : 0.3648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.191718 |
| 4 1 | 1 5 | 9 | | 0.283432 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.590589 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.590577 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.231965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.068536
Printed all double excitations greater than 0.187891
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= 0.866970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670404 18.242631
2 0.867331 23.601287
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= 0.867331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670399 18.242478
2 0.867329 23.601215
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -118.798103217374418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6383 %
Double Excitation Contribution : 93.3617 %
||T1||/||T2|| : 0.2667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.251381 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.897894 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.205615 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.205615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.051530
Printed all double excitations greater than 0.193248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.3409 %
Double Excitation Contribution : 25.6591 %
||T1||/||T2|| : 1.7021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.858281 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.209658 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.209659 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.249017 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.155626 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.155628 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.142437 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.117056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.172442
Printed all double excitations greater than 0.101310
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673206 18.318881
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.673206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673170 18.317884
Converged root to diff. 0.000037 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -118.992262049608883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8636 %
Double Excitation Contribution : 93.1364 %
||T1||/||T2|| : 0.2715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | -0.255739 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.896974 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.207758 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.207758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.052397
Printed all double excitations greater than 0.193014
*******************************************************************************
--------------------------
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= 0.988412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6511227531 17.7179514030
2 0.8169797735 22.2311505082
3 0.8369350454 22.7741610801
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.014309166642676
@@ 4 2 -118.848452146275008
@@ 4 3 -118.828496874328181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2005 %
Double Excitation Contribution (+/-): 0.3884 % / 98.4110 %
||T1||/||T2|| : 0.1102
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 | | -0.076619 |
| 3 2 | 1 1 | 11 | | 0.076619 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.930164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.021914
Printed all double excitations greater than 0.198796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3811 %
Double Excitation Contribution (+/-): 0.0503 % / 0.5687 %
||T1||/||T2|| : 12.6718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.994973 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.016408 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.016408 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.021372 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.021372 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.026972 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.030454 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.022202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3086 %
Double Excitation Contribution (+/-): 52.2014 % / 47.4900 %
||T1||/||T2|| : 0.0556
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 | | -0.038737 |
| 3 2 | 1 1 | 11 | | 0.038737 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.426888 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.680551 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.426888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9114
Printed all single excitations greater than 0.011111
Printed all double excitations greater than 0.199691
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= 0.836935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653886 17.793135
2 0.817038 22.232746
3 0.844289 22.974259
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= 0.844289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653761 17.789745
2 0.817038 22.232723
3 0.843954 22.965161
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= 0.843954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653767 17.789898
2 0.817038 22.232724
3 0.843969 22.965574
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -118.821462567079863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2240 %
Double Excitation Contribution (+/-): 0.3799 % / 98.3961 %
||T1||/||T2|| : 0.1113
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 | | -0.077361 |
| 3 2 | 1 1 | 11 | | 0.077361 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.930782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.022127
Printed all double excitations greater than 0.198772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4006 %
Double Excitation Contribution (+/-): 0.0491 % / 0.5503 %
||T1||/||T2|| : 12.8780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.995080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.021230 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.021230 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.026910 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.030423 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.022207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3097 %
Double Excitation Contribution (+/-): 51.1005 % / 48.5898 %
||T1||/||T2|| : 0.0557
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 | | -0.038790 |
| 3 2 | 1 1 | 11 | | 0.038790 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.432197 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.671283 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.432197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9095
Printed all single excitations greater than 0.011130
Printed all double excitations greater than 0.199690
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= 0.817038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654220 17.802220
2 0.817041 22.232808
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -118.848391223041745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2281 %
Double Excitation Contribution (+/-): 0.3791 % / 98.3928 %
||T1||/||T2|| : 0.1115
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 | | -0.077490 |
| 3 2 | 1 1 | 11 | | 0.077490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.930867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.022164
Printed all double excitations greater than 0.198768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4006 %
Double Excitation Contribution (+/-): 0.0491 % / 0.5503 %
||T1||/||T2|| : 12.8780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.995080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.021230 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.021230 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.026910 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.030423 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.022207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015484
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.654220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656735 17.870674
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656699 17.869702
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -119.008732429988953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2505 %
Double Excitation Contribution (+/-): 0.3695 % / 98.3800 %
||T1||/||T2|| : 0.1125
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 | | -0.078188 |
| 3 2 | 1 1 | 11 | | 0.078188 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.931371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.022365
Printed all double excitations greater than 0.198746
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -119.4236031892
Total MP2 energy: -119.6486356344
Total CC2 energy: -119.6499064441
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3150425 | 8.57274 | 69143.840 | 98.11 |
| ^1A1 | 2 | 0.5041988 | 13.71995 | 110658.834 | 97.84 |
| ^1A1 | 3 | 0.5482727 | 14.91926 | 120331.955 | 96.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2954404 | 8.03934 | 64841.667 | 99.60 |
| ^3A1 | 2 | 0.4110878 | 11.18627 | 90223.333 | 99.84 |
| ^3A1 | 3 | 0.5069416 | 13.79458 | 111260.825 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3033310 | 8.25406 | 66573.465 | 97.68 |
| ^1B1 | 2 | 0.5272036 | 14.34594 | 115707.818 | 95.80 |
| ^1B1 | 3 | 0.7430301 | 20.21888 | 163076.266 | 98.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2475472 | 6.73610 | 54330.326 | 99.72 |
| ^3B1 | 2 | 0.5225522 | 14.21937 | 114686.954 | 98.55 |
| ^3B1 | 3 | 0.6197217 | 16.86349 | 136013.191 | 99.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3033310 | 8.25406 | 66573.465 | 97.68 |
| ^1B2 | 2 | 0.5272036 | 14.34594 | 115707.818 | 95.80 |
| ^1B2 | 3 | 0.7430301 | 20.21888 | 163076.266 | 98.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2475472 | 6.73610 | 54330.326 | 99.72 |
| ^3B2 | 2 | 0.5225522 | 14.21937 | 114686.954 | 98.55 |
| ^3B2 | 3 | 0.6197217 | 16.86349 | 136013.191 | 99.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8638812 | 23.50740 | 189600.010 | 93.60 |
| ^1A2 | 2 | 1.0717198 | 29.16298 | 235215.303 | 15.31 |
| ^1A2 | 3 | 1.0874341 | 29.59059 | 238664.207 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8164653 | 22.21715 | 179193.414 | 99.82 |
| ^3A2 | 2 | 1.0629044 | 28.92310 | 233280.554 | 24.87 |
| ^3A2 | 3 | 1.0858980 | 29.54879 | 238327.058 | 98.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.3348639274
2 ^1A1 -119.1457076929
3 ^1A1 -119.1016337085
1 ^3A1 -119.3544660684
2 ^3A1 -119.2388186873
3 ^3A1 -119.1429648196
1 ^1B1 -119.3465754153
2 ^1B1 -119.1227028285
3 ^1B1 -118.9068762957
1 ^3B1 -119.4023592622
2 ^3B1 -119.1273542258
3 ^3B1 -119.0301847411
1 ^1B2 -119.3465754153
2 ^1B2 -119.1227028285
3 ^1B2 -118.9068762957
1 ^3B2 -119.4023592622
2 ^3B2 -119.1273542258
3 ^3B2 -119.0301847411
1 ^1A2 -118.7860252252
2 ^1A2 -118.5781866593
3 ^1A2 -118.5624722953
1 ^3A2 -118.8334411676
2 ^3A2 -118.5870020233
3 ^3A2 -118.5640084572
Total SCF energy: -119.4236031892
Total RSTAR energy: -119.6499064441
Total CCSD energy: -119.6620537464
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3143096 | 8.55280 | 68982.986 | 96.77 |
| ^1A1 | 2 | 0.5021522 | 13.66426 | 110209.670 | 96.53 |
| ^1A1 | 3 | 0.5506411 | 14.98371 | 120851.750 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2961797 | 8.05946 | 65003.922 | 99.33 |
| ^3A1 | 2 | 0.4143641 | 11.27542 | 90942.399 | 99.69 |
| ^3A1 | 3 | 0.5090742 | 13.85261 | 111728.871 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2992488 | 8.14297 | 65677.523 | 95.34 |
| ^1B1 | 2 | 0.5326006 | 14.49280 | 116892.327 | 95.17 |
| ^1B1 | 3 | 0.7335727 | 19.96153 | 161000.604 | 88.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2492106 | 6.78137 | 54695.404 | 99.48 |
| ^3B1 | 2 | 0.5271627 | 14.34483 | 115698.840 | 98.32 |
| ^3B1 | 3 | 0.6211885 | 16.90340 | 136335.108 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2992488 | 8.14297 | 65677.523 | 95.34 |
| ^1B2 | 2 | 0.5326006 | 14.49280 | 116892.327 | 95.17 |
| ^1B2 | 3 | 0.7335727 | 19.96153 | 161000.604 | 88.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2492106 | 6.78137 | 54695.404 | 99.48 |
| ^3B2 | 2 | 0.5271627 | 14.34483 | 115698.840 | 98.32 |
| ^3B2 | 3 | 0.6211885 | 16.90340 | 136335.108 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7127069 | 19.39374 | 156421.085 | 11.07 |
| ^1A2 | 2 | 0.8784876 | 23.90486 | 192805.748 | 79.98 |
| ^1A2 | 3 | 1.0264365 | 27.93076 | 225276.773 | 31.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7008907 | 19.07221 | 153827.728 | 1.70 |
| ^3A2 | 2 | 0.8174130 | 22.24294 | 179401.422 | 99.51 |
| ^3A2 | 3 | 0.9884121 | 26.89606 | 216931.382 | 17.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.3477441347
2 ^1A1 -119.1599015378
3 ^1A1 -119.1114126509
1 ^3A1 -119.3658740803
2 ^3A1 -119.2476896823
3 ^3A1 -119.1529795468
1 ^1B1 -119.3628049296
2 ^1B1 -119.1294531090
3 ^1B1 -118.9284810126
1 ^3B1 -119.4128431473
2 ^3B1 -119.1348910399
3 ^3B1 -119.0408652815
1 ^1B2 -119.3628049296
2 ^1B2 -119.1294531090
3 ^1B2 -118.9284810126
1 ^3B2 -119.4128431473
2 ^3B2 -119.1348910399
3 ^3B2 -119.0408652815
1 ^1A2 -118.9493468375
2 ^1A2 -118.7835661112
3 ^1A2 -118.6356172366
1 ^3A2 -118.9611630380
2 ^3A2 -118.8446407154
3 ^3A2 -118.6736416336
Total SCF energy: -119.4236031892
Total RSTAR energy: -119.6620537464
Total CC3 energy: -119.6654319198
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3148969 | 8.56878 | 69111.885 | 96.33 |
| ^1A1 | 2 | 0.5013348 | 13.64201 | 110030.273 | 95.86 |
| ^1A1 | 3 | 0.5515334 | 15.00799 | 121047.593 | 94.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2971824 | 8.08675 | 65224.005 | 99.25 |
| ^3A1 | 2 | 0.4155487 | 11.30765 | 91202.388 | 99.65 |
| ^3A1 | 3 | 0.5120880 | 13.93462 | 112390.321 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2997840 | 8.15754 | 65794.978 | 94.90 |
| ^1B1 | 2 | 0.5337829 | 14.52497 | 117151.809 | 93.47 |
| ^1B1 | 3 | 0.7219753 | 19.64595 | 158455.265 | 55.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2504179 | 6.81422 | 54960.384 | 99.43 |
| ^3B1 | 2 | 0.5285289 | 14.38200 | 115998.678 | 97.65 |
| ^3B1 | 3 | 0.6200561 | 16.87258 | 136086.579 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2997840 | 8.15754 | 65794.978 | 94.90 |
| ^1B2 | 2 | 0.5337829 | 14.52497 | 117151.809 | 93.47 |
| ^1B2 | 3 | 0.7219753 | 19.64595 | 158455.265 | 55.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2504179 | 6.81422 | 54960.384 | 99.43 |
| ^3B2 | 2 | 0.5285289 | 14.38200 | 115998.678 | 97.65 |
| ^3B2 | 3 | 0.6200561 | 16.87258 | 136086.579 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6731699 | 18.31788 | 147743.708 | 6.86 |
| ^1A2 | 2 | 0.8673287 | 23.60121 | 190356.645 | 74.34 |
| ^1A2 | 3 | 0.9135881 | 24.86000 | 200509.416 | 11.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6566995 | 17.86970 | 144128.877 | 1.25 |
| ^3A2 | 2 | 0.8170407 | 22.23281 | 179319.704 | 99.40 |
| ^3A2 | 3 | 0.8439694 | 22.96557 | 185229.861 | 0.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.3505350004
2 ^1A1 -119.1640971014
3 ^1A1 -119.1138985001
1 ^3A1 -119.3682494832
2 ^3A1 -119.2498832619
3 ^3A1 -119.1533439349
1 ^1B1 -119.3656479405
2 ^1B1 -119.1316489964
3 ^1B1 -118.9434566011
1 ^3B1 -119.4150139835
2 ^3B1 -119.1369030478
3 ^3B1 -119.0453758367
1 ^1B2 -119.3656479405
2 ^1B2 -119.1316489964
3 ^1B2 -118.9434566011
1 ^3B2 -119.4150139835
2 ^3B2 -119.1369030478
3 ^3B2 -119.0453758367
1 ^1A2 -118.9922620496
2 ^1A2 -118.7981032174
3 ^1A2 -118.7518437926
1 ^3A2 -119.0087324300
2 ^3A2 -118.8483912230
3 ^3A2 -118.8214625671
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1287.858 171.417
Date and time (Linux) : Wed Oct 9 15:30:16 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 minutes 28 seconds
Total wall time used in DALTON: 2 minutes 51 seconds
Date and time (Linux) : Wed Oct 9 15:30:16 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink