loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/CO/DZ-FC/co_co-25.out

8247 lines
327 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:40:35 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.07162319 Isotope 1
6 : 0.00000000 0.00000000 -1.42837681 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4283768141
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0716231859
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.999587 0.000000 1.000000 0.000000
IC 11.999587 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 42116.37 MHz ( 1.404851 cm-1)
@ Nuclear repulsion energy : 19.200000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00272460 0.00692525 0.02310014
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
-20.683393 -11.342837 -1.494063 -0.803798 -0.487967
-0.192842
Huckel EWMO eigenvalues for symmetry : 2
-0.683880 -0.339220
Huckel EWMO eigenvalues for symmetry : 3
-0.683880 -0.339220
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:40:35 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.478260104 1.76D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.005827
@ MULPOP C 0.48; O -0.48;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.646238859 6.58D-01 -1.68D-01 5 1 1 0
Virial theorem: -V/T = 2.011749
@ MULPOP C 0.03; O -0.03;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.665654039 3.38D-01 -1.94D-02 5 1 1 0
Virial theorem: -V/T = 2.004619
@ MULPOP C 0.34; O -0.34;
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 4 -112.670883812 5.57D-02 -5.23D-03 5 1 1 0
Virial theorem: -V/T = 2.007811
@ MULPOP C 0.28; O -0.28;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.671236487 1.51D-02 -3.53D-04 5 1 1 0
Virial theorem: -V/T = 2.007803
@ MULPOP C 0.27; O -0.27;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.671280693 8.11D-03 -4.42D-05 5 1 1 0
Virial theorem: -V/T = 2.007755
@ MULPOP C 0.28; O -0.28;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.671289047 1.10D-03 -8.35D-06 5 1 1 0
Virial theorem: -V/T = 2.007775
@ MULPOP C 0.28; O -0.28;
-----------------------------------------------------------------------------
@ 8 -112.671289234 9.74D-05 -1.88D-07 5 1 1 0
Virial theorem: -V/T = 2.007778
@ MULPOP C 0.28; O -0.28;
-----------------------------------------------------------------------------
@ 9 -112.671289236 6.78D-06 -1.42D-09 5 1 1 0
Virial theorem: -V/T = 2.007778
@ MULPOP C 0.28; O -0.28;
-----------------------------------------------------------------------------
@ 10 -112.671289236 8.66D-07 -5.91D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.671289235871 8.66D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.66820185 -11.44179808 -1.39968849 -0.78934042 -0.55934075
0.35277197 0.62281675 0.74358046 1.10127141 1.33539290
1.82009788 1.97653122 2.61323781 2.92980560 3.62349145
5.91015945
2 B1 -0.56101390 0.08199351 0.66401756 1.24344438 1.44335129
3.25237391
3 B2 -0.56101390 0.08199351 0.66401756 1.24344438 1.44335129
3.25237391
4 A2 1.33539290 2.92980560
E(LUMO) : 0.08199351 au (symmetry 2)
- E(HOMO) : -0.55934075 au (symmetry 1)
------------------------------------------
gap : 0.64133426 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.671289235871
@ Nuclear repulsion: 19.200000000000
@ Electronic energy: -131.871289235871
@ Final gradient norm: 0.000000865526
Date and time (Linux) : Wed Oct 9 14:40:35 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0000 -0.0058 0.0175 -0.0035 -0.0695 0.5840
2 C :s 0.0004 0.0019 0.3677 0.7970 0.4957 -0.0089 2.4991
3 C :s 0.0010 0.0024 -0.1322 -0.1779 0.2004 1.3156 -3.4540
4 C :pz 0.0002 0.0035 0.2417 0.0909 -0.6928 0.2556 -0.5345
5 C :pz 0.0006 -0.0014 -0.0940 -0.0824 0.1535 1.4355 0.4847
6 C :dxx -0.0000 -0.0011 -0.0086 -0.0021 0.0061 -0.0109 0.1659
7 C :dyy -0.0000 -0.0011 -0.0086 -0.0021 0.0061 -0.0109 0.1659
8 C :dzz -0.0002 -0.0001 0.0244 0.0125 -0.0279 0.0024 0.1838
9 O :s 1.0004 0.0001 -0.0045 -0.0023 -0.0019 0.0597 0.0173
10 O :s 0.0030 0.0010 0.8526 -0.4500 0.0345 -0.2115 0.1301
11 O :s -0.0016 -0.0024 -0.0688 -0.0968 0.0553 -1.4105 0.1088
12 O :pz -0.0019 -0.0004 -0.1576 -0.5677 0.5214 0.2986 0.1099
13 O :pz 0.0018 0.0014 0.0382 0.0426 -0.0058 0.5870 -0.0854
14 O :dxx -0.0006 0.0001 -0.0021 -0.0022 0.0018 0.0229 0.0010
15 O :dyy -0.0006 0.0001 -0.0021 -0.0022 0.0018 0.0229 0.0010
16 O :dzz -0.0005 -0.0001 0.0090 0.0138 -0.0098 0.0054 0.0001
Orbital 8 9 10 11 12 13 14
1 C :s -0.2397 -0.1715 0.0000 0.0150 0.0851 -0.1993 0.0000
2 C :s -1.2093 -0.5791 0.0000 0.1422 -0.2145 -2.6380 0.0000
3 C :s 1.3575 -0.1168 -0.0000 -1.9095 -0.7585 0.0636 -0.0000
4 C :pz -1.4651 -0.5018 0.0000 -0.5890 -0.2059 0.3064 0.0000
5 C :pz 1.6056 -0.0348 -0.0000 -1.0433 -0.4328 -0.0121 -0.0000
6 C :dxx -0.0874 0.0819 -0.4964 0.0856 0.4850 0.6883 0.0707
7 C :dyy -0.0874 0.0819 0.4964 0.0856 0.4850 0.6883 -0.0707
8 C :dzz 0.0907 -0.3095 -0.0000 -0.2821 -0.5035 0.9855 0.0000
9 O :s 0.0530 0.0747 0.0000 -0.8025 0.1013 -0.0867 0.0000
10 O :s 0.3480 0.4974 -0.0000 -3.0904 0.5362 -0.3934 0.0000
11 O :s -0.7317 0.0856 0.0000 5.8052 0.2626 0.1256 -0.0000
12 O :pz -0.5905 0.9732 -0.0000 0.0752 -1.0396 0.4522 0.0000
13 O :pz 0.1386 -1.9119 0.0000 -1.3102 0.6739 -0.0021 -0.0000
14 O :dxx 0.0324 0.0366 -0.0336 -0.1270 0.0275 -0.0077 -0.5003
15 O :dyy 0.0324 0.0366 0.0336 -0.1270 0.0275 -0.0077 0.5003
16 O :dzz -0.0456 0.0333 0.0000 -0.2360 0.0378 -0.0671 0.0000
Orbital 15
1 C :s 0.1914
2 C :s 0.7794
3 C :s 0.0889
4 C :pz 1.1459
5 C :pz -0.0257
6 C :dxx -0.0434
7 C :dyy -0.0434
8 C :dzz 0.4180
9 O :s 0.2945
10 O :s 1.0826
11 O :s -2.3789
12 O :pz 0.1371
13 O :pz 0.9234
14 O :dxx 0.3429
15 O :dyy 0.3429
16 O :dzz -0.6636
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.3894 -0.7336 -1.5458 0.0188 -0.1482 0.1866
2 C :px 0.0213 -0.3113 1.7928 -0.3742 0.3543 0.0846
3 C :dxz -0.0540 0.0111 -0.0458 0.0280 1.0265 0.5025
4 O :px -0.8045 0.4839 -0.0223 -1.4198 -0.0157 0.0760
5 O :px -0.0242 0.1823 -0.0914 1.8237 -0.5020 -0.3478
6 O :dxz 0.0252 0.0090 0.0318 0.0219 -0.1344 1.0545
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.3894 -0.7336 -1.5458 0.0188 -0.1482 0.1866
2 C :py 0.0213 -0.3113 1.7928 -0.3742 0.3543 0.0846
3 C :dyz -0.0540 0.0111 -0.0458 0.0280 1.0265 0.5025
4 O :py -0.8045 0.4839 -0.0223 -1.4198 -0.0157 0.0760
5 O :py -0.0242 0.1823 -0.0914 1.8237 -0.5020 -0.3478
6 O :dyz 0.0252 0.0090 0.0318 0.0219 -0.1344 1.0545
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9928 -0.1414
2 O :dxy -0.0673 1.0005
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 14:40:35 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6682
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4418
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -112.9978755112565381
Iter. 1: Coupled cluster CC2 energy : -112.9954414921397898
Iter. 2: Coupled cluster CC2 energy : -113.0103058774375455
Iter. 3: Coupled cluster CC2 energy : -113.0183044630430089
Iter. 4: Coupled cluster CC2 energy : -113.0179276311305898
Iter. 5: Coupled cluster CC2 energy : -113.0178806478293296
Iter. 6: Coupled cluster CC2 energy : -113.0179236532795954
Iter. 7: Coupled cluster CC2 energy : -113.0179161699097818
Iter. 8: Coupled cluster CC2 energy : -113.0179140609482573
Iter. 9: Coupled cluster CC2 energy : -113.0179142362539721
Iter. 10: Coupled cluster CC2 energy : -113.0179145240440590
Iter. 11: Coupled cluster CC2 energy : -113.0179145730971015
Iter. 12: Coupled cluster CC2 energy : -113.0179146187136752
Iter. 13: Coupled cluster CC2 energy : -113.0179146290101642
Iter. 14: Coupled cluster CC2 energy : -113.0179146319734542
CC2 energy converged to within 0.10D-07 is -113.017914631973
Final 2-norm of the CC vector function: 2.67305615D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6712892359
Total MP2 energy: -112.9978755113
Total CC2 energy: -113.0179146320
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2869691266 7.8088271609
2 0.3853287190 10.4853278208
3 0.5857492305 15.9390473620
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.730945505353404
@@ 1 2 -112.632585912937685
@@ 1 3 -112.432165401465397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5860 %
Double Excitation Contribution : 4.4140 %
||T1||/||T2|| : 4.6535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.684869 |
| 3 3 | 1 1 | 39 | | -0.684869 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.097055 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.097055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0835 %
Double Excitation Contribution : 7.9165 %
||T1||/||T2|| : 3.4105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.262474 |
| 2 2 | 1 1 | 34 | | 0.628423 |
| 3 3 | 1 1 | 39 | | 0.628423 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104227 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.172078 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.104227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191920
Printed all double excitations greater than 0.056273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7579 %
Double Excitation Contribution : 5.2421 %
||T1||/||T2|| : 4.2516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.933541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.057659 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.092040 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.092040 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.062599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.194687
Printed all double excitations greater than 0.045791
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2160476548 5.8789557437
2 0.2475779273 6.7369381023
3 0.4995936038 13.5946335023
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.801866977128014
@@ 1 2 -112.770336704648429
@@ 1 3 -112.518321028156478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8095 %
Double Excitation Contribution (+/-): 0.7186 % / 0.4719 %
||T1||/||T2|| : 9.1103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.692955 |
| 3 3 | 1 1 | 39 | | 0.692955 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.065649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6029 %
Double Excitation Contribution (+/-): 0.2640 % / 1.1331 %
||T1||/||T2|| : 8.4009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.694176 |
| 3 3 | 1 1 | 39 | | -0.694176 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.076738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7182 %
Double Excitation Contribution (+/-): 0.4053 % / 0.8765 %
||T1||/||T2|| : 8.7759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.959620 |
| 1 1 | 3 3 | 25 | | -0.242239 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.031787 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.040539 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.031787 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.040539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022643
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2640395737 7.1848822854
2 0.4742816826 12.9058610880
3 0.5882362792 16.0067234006
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.753875058316751
@@ 2 2 -112.543632949407609
@@ 2 3 -112.429678352735024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2066 %
Double Excitation Contribution : 4.7934 %
||T1||/||T2|| : 4.4567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.952879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.049687 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.096578 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.052709 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.116090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195148
Printed all double excitations greater than 0.043788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4511 %
Double Excitation Contribution : 9.5489 %
||T1||/||T2|| : 3.0777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.916123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | 0.066981 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.175408 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.139232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.190212
Printed all double excitations greater than 0.061803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1540 %
Double Excitation Contribution : 4.8460 %
||T1||/||T2|| : 4.4312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.950146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.121810 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.100621 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.047406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195094
Printed all double excitations greater than 0.044027
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1969420959 5.3590670382
2 0.3906868324 10.6311295029
3 0.5485917119 14.9279398469
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.820972536089471
@@ 2 2 -112.627227799549487
@@ 2 3 -112.469322920075442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0386 %
Double Excitation Contribution (+/-): 0.2818 % / 0.6796 %
||T1||/||T2|| : 10.1497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.978237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.029847 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039164 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.029712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6226 %
Double Excitation Contribution (+/-): 0.6580 % / 1.7194 %
||T1||/||T2|| : 6.4080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.969055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.036795 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.038002 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.040455 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.046667 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.045558 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.060950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197608
Printed all double excitations greater than 0.030838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6560 %
Double Excitation Contribution (+/-): 0.3461 % / 0.9979 %
||T1||/||T2|| : 8.5676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.957281 |
| 1 2 | 3 1 | 18 | | -0.234844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.053049 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.040915 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.047648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023186
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2640395737 7.1848822854
2 0.4742816826 12.9058610880
3 0.5882362792 16.0067234006
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.753875058316751
@@ 3 2 -112.543632949407609
@@ 3 3 -112.429678352735024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2066 %
Double Excitation Contribution : 4.7934 %
||T1||/||T2|| : 4.4567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.952879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.049687 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.116090 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.052709 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.096578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195148
Printed all double excitations greater than 0.043788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4511 %
Double Excitation Contribution : 9.5489 %
||T1||/||T2|| : 3.0777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.916123 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | 0.066981 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.139232 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.175408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.190212
Printed all double excitations greater than 0.061803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1540 %
Double Excitation Contribution : 4.8460 %
||T1||/||T2|| : 4.4312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.950146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.100621 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.121810 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.047406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195094
Printed all double excitations greater than 0.044027
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1969420959 5.3590670382
2 0.3906868324 10.6311295029
3 0.5485917119 14.9279398469
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.820972536089471
@@ 3 2 -112.627227799549487
@@ 3 3 -112.469322920075442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0386 %
Double Excitation Contribution (+/-): 0.2818 % / 0.6796 %
||T1||/||T2|| : 10.1497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.978237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.029712 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.039164 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.029847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6226 %
Double Excitation Contribution (+/-): 0.6580 % / 1.7194 %
||T1||/||T2|| : 6.4080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.969055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.040455 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.060950 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.038002 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.046667 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.045558 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.036795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197608
Printed all double excitations greater than 0.030838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6560 %
Double Excitation Contribution (+/-): 0.3461 % / 0.9979 %
||T1||/||T2|| : 8.5676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.957281 |
| 1 3 | 3 1 | 20 | | -0.234844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.047648 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.053049 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.040915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023186
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2747599415 7.4765983335
2 0.2869698557 7.8088470012
3 0.8286356188 22.5483221932
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.743154690480097
@@ 4 2 -112.730944776234068
@@ 4 3 -112.189279013176233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6987 %
Double Excitation Contribution : 5.3013 %
||T1||/||T2|| : 4.2265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.681268 |
| 3 2 | 1 1 | 7 | | -0.681260 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.086428 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.086429 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.086429 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.086430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194627
Printed all double excitations greater than 0.046049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6318 %
Double Excitation Contribution : 6.3682 %
||T1||/||T2|| : 3.8345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.677835 |
| 3 2 | 1 1 | 7 | | 0.677827 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.099640 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.092470 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.092471 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.099641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193527
Printed all double excitations greater than 0.050471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0943 %
Double Excitation Contribution : 9.9057 %
||T1||/||T2|| : 3.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.662727 |
| 3 2 | 2 1 | 8 | | 0.662628 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.123852 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.124869 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.123872 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.124891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.189836
Printed all double excitations greater than 0.062947
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2475743088 6.7368396384
2 0.2714864372 7.3875217493
3 0.8285693944 22.5465201351
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.770340323131947
@@ 4 2 -112.746428194816559
@@ 4 3 -112.189345237592477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6028 %
Double Excitation Contribution (+/-): 0.2640 % / 1.1332 %
||T1||/||T2|| : 8.4006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.694189 |
| 3 2 | 1 1 | 7 | | 0.694162 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.040182 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.036551 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.036558 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.040182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2613 %
Double Excitation Contribution (+/-): 0.2926 % / 1.4462 %
||T1||/||T2|| : 7.5175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.693971 |
| 3 2 | 1 1 | 7 | | -0.693970 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.047497 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.040187 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.040185 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.047500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9568 %
Double Excitation Contribution (+/-): 0.7199 % / 2.3234 %
||T1||/||T2|| : 5.6445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.687727 |
| 3 2 | 2 1 | 8 | | 0.687708 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.060632 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.042103 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.061163 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.042106 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.060634 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.061165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034890
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -113.0179146319734542
Iter. 1: Coupled cluster CCSD energy : -112.9764163163914219
Iter. 2: Coupled cluster CCSD energy : -112.9907944357536564
Iter. 3: Coupled cluster CCSD energy : -112.9955618019536132
Iter. 4: Coupled cluster CCSD energy : -112.9959925527739983
Iter. 5: Coupled cluster CCSD energy : -112.9959667655444235
Iter. 6: Coupled cluster CCSD energy : -112.9958787650565739
Iter. 7: Coupled cluster CCSD energy : -112.9958488225426407
Iter. 8: Coupled cluster CCSD energy : -112.9958449660443733
Iter. 9: Coupled cluster CCSD energy : -112.9958429606139134
Iter. 10: Coupled cluster CCSD energy : -112.9958433918889682
Iter. 11: Coupled cluster CCSD energy : -112.9958429525382542
Iter. 12: Coupled cluster CCSD energy : -112.9958429046947543
Iter. 13: Coupled cluster CCSD energy : -112.9958429026521287
CCSD energy converged to within 0.10D-07 is -112.995842902652
Final 2-norm of the CC vector function: 2.71611635D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6712892359
Total RSTAR energy: -113.0179146320
Total CCSD energy: -112.9958429027
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2561138235 6.9692116533
2 0.4074730737 11.0879063625
3 0.5926367312 16.1264657906
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.739729079130612
@@ 1 2 -112.588369828994743
@@ 1 3 -112.403206171416599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2493 %
Double Excitation Contribution : 6.7507 %
||T1||/||T2|| : 3.7166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.676017 |
| 3 3 | 1 1 | 39 | | -0.676017 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.128648 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.128648 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.053384 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | -0.053384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193131
Printed all double excitations greater than 0.051964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1639 %
Double Excitation Contribution : 7.8361 %
||T1||/||T2|| : 3.4295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.319167 |
| 1 1 | 3 3 | 25 | | -0.200255 |
| 2 2 | 1 1 | 34 | | 0.610306 |
| 3 3 | 1 1 | 39 | | 0.610306 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.118291 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.116209 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.118291 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.081858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1888 %
Double Excitation Contribution : 11.8112 %
||T1||/||T2|| : 2.7325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.876750 |
| 2 2 | 1 1 | 34 | | -0.201962 |
| 3 3 | 1 1 | 39 | | -0.201962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.077160 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.082830 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.082830 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.116494 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.116494 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.070746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.187818
Printed all double excitations greater than 0.068735
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1923394555 5.2338228230
2 0.2253874398 6.1331042217
3 0.4966553825 13.5146804341
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.803503447129899
@@ 1 2 -112.770455462808400
@@ 1 3 -112.499187520117431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8186 %
Double Excitation Contribution (+/-): 0.6204 % / 0.5610 %
||T1||/||T2|| : 9.1458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.692751 |
| 3 3 | 1 1 | 39 | | 0.692751 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.060475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4363 %
Double Excitation Contribution (+/-): 0.1763 % / 1.3874 %
||T1||/||T2|| : 7.9342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.693437 |
| 3 3 | 1 1 | 39 | | -0.693437 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.085804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1625 %
Double Excitation Contribution (+/-): 0.2441 % / 1.5934 %
||T1||/||T2|| : 7.3091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.950260 |
| 1 1 | 3 3 | 25 | | -0.264650 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.041022 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.041022 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.034525 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.027792 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.034525 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.027792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027111
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2592422154 7.0543395273
2 0.4506205908 12.2620100305
3 0.5657376357 15.3945041660
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.736600687227948
@@ 2 2 -112.545222311802618
@@ 2 3 -112.430105266992385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6607 %
Double Excitation Contribution : 5.3393 %
||T1||/||T2|| : 4.2106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.951004 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.053097 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080836 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.052219 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.121275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194587
Printed all double excitations greater than 0.046214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.6129 %
Double Excitation Contribution : 29.3871 %
||T1||/||T2|| : 1.5501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.814193 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.399593 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.182308 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.230081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.168063
Printed all double excitations greater than 0.108420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9417 %
Double Excitation Contribution : 15.0583 %
||T1||/||T2|| : 2.3750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.892127 |
| 1 2 | 3 1 | 18 | | -0.206265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.137626 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.084324 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.088068 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.220435 |
| 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.106046 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.142170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.184328
Printed all double excitations greater than 0.077610
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1894736119 5.1558392505
2 0.3849188028 10.4741734325
3 0.4992335591 13.5848361861
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.806369290773929
@@ 2 2 -112.610924099858465
@@ 2 3 -112.496609343590407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8181 %
Double Excitation Contribution (+/-): 0.2009 % / 0.9810 %
||T1||/||T2|| : 9.1436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.976029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.024608 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.041199 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.022017 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.032185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5475 %
Double Excitation Contribution (+/-): 0.4014 % / 3.0511 %
||T1||/||T2|| : 5.2881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.961098 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.048494 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.045396 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.099125 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.084565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3826 %
Double Excitation Contribution (+/-): 10.5993 % / 58.0181 %
||T1||/||T2|| : 0.6763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.481063 |
| 1 2 | 3 1 | 18 | | -0.150984 |
| 2 1 | 1 2 | 6 | | 0.197347 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.428553 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.293713 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.196991 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.544076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.112040
Printed all double excitations greater than 0.165671
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2592422154 7.0543395273
2 0.4506205908 12.2620100305
3 0.5657376357 15.3945041660
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.736600687227963
@@ 3 2 -112.545222311802618
@@ 3 3 -112.430105266992385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6607 %
Double Excitation Contribution : 5.3393 %
||T1||/||T2|| : 4.2106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.951004 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.053097 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.121275 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.052219 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.080836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194587
Printed all double excitations greater than 0.046214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.6129 %
Double Excitation Contribution : 29.3871 %
||T1||/||T2|| : 1.5501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.814193 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.182308 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.399593 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.230081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.168063
Printed all double excitations greater than 0.108420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9417 %
Double Excitation Contribution : 15.0583 %
||T1||/||T2|| : 2.3750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.892127 |
| 1 3 | 3 1 | 20 | | -0.206265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.084324 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.137626 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.088068 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.142170 |
| 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.106046 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.220435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.184328
Printed all double excitations greater than 0.077610
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1894736119 5.1558392505
2 0.3849188028 10.4741734325
3 0.4992335591 13.5848361861
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.806369290773929
@@ 3 2 -112.610924099858465
@@ 3 3 -112.496609343590407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8181 %
Double Excitation Contribution (+/-): 0.2009 % / 0.9810 %
||T1||/||T2|| : 9.1436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.976029 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.041199 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.032185 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.024608 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.022017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5475 %
Double Excitation Contribution (+/-): 0.4014 % / 3.0511 %
||T1||/||T2|| : 5.2881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.961098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048494 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.099125 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.045396 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.084565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3826 %
Double Excitation Contribution (+/-): 10.5993 % / 58.0181 %
||T1||/||T2|| : 0.6763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.481063 |
| 1 3 | 3 1 | 20 | | -0.150984 |
| 3 1 | 1 2 | 6 | | 0.197347 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.428553 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.293713 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.544076 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.196991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.112040
Printed all double excitations greater than 0.165671
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2521144280 6.8603825664
2 0.2561117666 6.9691556817
3 0.6084402962 16.5565026694
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.743728474608304
@@ 4 2 -112.739731136050850
@@ 4 3 -112.387402606428267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8906 %
Double Excitation Contribution : 7.1094 %
||T1||/||T2|| : 3.6147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.674473 |
| 3 2 | 1 1 | 7 | | -0.674473 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.107221 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.107221 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.107221 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.107221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192760
Printed all double excitations greater than 0.053327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0008 %
Double Excitation Contribution : 9.9992 %
||T1||/||T2|| : 3.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.664138 |
| 3 2 | 1 1 | 7 | | 0.664138 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.132223 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.120570 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.120570 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.132223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.189737
Printed all double excitations greater than 0.063243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9154 %
Double Excitation Contribution : 99.0846 %
||T1||/||T2|| : 0.0961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.030990 |
| 3 2 | 1 1 | 7 | | 0.030990 |
| 4 1 | 1 2 | 3 | | 0.020954 |
| 4 1 | 1 3 | 5 | | -0.081977 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.214846 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.939566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.019135
Printed all double excitations greater than 0.199083
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2253824826 6.1329693288
2 0.2437269054 6.6321464645
3 0.5612164003 15.2714750933
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.770460420032506
@@ 4 2 -112.752115997276007
@@ 4 3 -112.434626502360857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4362 %
Double Excitation Contribution (+/-): 0.1765 % / 1.3873 %
||T1||/||T2|| : 7.9338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.693437 |
| 3 2 | 1 1 | 7 | | 0.693437 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.048286 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.037519 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.037519 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.048286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6856 %
Double Excitation Contribution (+/-): 0.1825 % / 2.1319 %
||T1||/||T2|| : 6.4967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.691725 |
| 3 2 | 1 1 | 7 | | -0.691725 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.061381 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.044142 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044142 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9568 %
Double Excitation Contribution (+/-): 7.2322 % / 91.8110 %
||T1||/||T2|| : 0.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.068223 |
| 3 2 | 1 1 | 7 | | -0.068223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.219040 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.252897 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.898437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.019563
Printed all double excitations greater than 0.199041
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -112.9958429026521287
Iter. 1: Coupled cluster CC3 energy : -113.0207047091412704
Iter. 2: Coupled cluster CC3 energy : -113.0171485188844827
Iter. 3: Coupled cluster CC3 energy : -113.0182078472142848
Iter. 4: Coupled cluster CC3 energy : -113.0185384202423791
Iter. 5: Coupled cluster CC3 energy : -113.0185336337257382
Iter. 6: Coupled cluster CC3 energy : -113.0185566966880799
Iter. 7: Coupled cluster CC3 energy : -113.0185566752799815
Iter. 8: Coupled cluster CC3 energy : -113.0185570618014310
Iter. 9: Coupled cluster CC3 energy : -113.0185570271971756
Iter. 10: Coupled cluster CC3 energy : -113.0185569966269981
Iter. 11: Coupled cluster CC3 energy : -113.0185570071199805
Iter. 12: Coupled cluster CC3 energy : -113.0185570102844963
CC3 energy converged to within 0.10D-07 is -113.018557010284
Final 2-norm of the CC vector function: 6.66917067D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6712892359
Total RSTAR energy: -112.9958429027
Total CC3 energy: -113.0185570103
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.592637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2606309069 7.0921277458
2 0.4036229885 10.9831402155
3 0.5286070010 14.3841282011
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.757926103340566
@@ 1 2 -112.614934021806391
@@ 1 3 -112.489950009252880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1816 %
Double Excitation Contribution : 8.8184 %
||T1||/||T2|| : 3.2156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.668685 |
| 3 3 | 1 1 | 39 | | -0.668685 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.152813 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | -0.059425 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.152813 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | 0.059425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190978
Printed all double excitations greater than 0.059392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9606 %
Double Excitation Contribution : 14.0394 %
||T1||/||T2|| : 2.4744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.322490 |
| 1 1 | 3 3 | 25 | | -0.196164 |
| 2 2 | 1 1 | 34 | | 0.584288 |
| 3 3 | 1 1 | 39 | | 0.584288 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.164241 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.177721 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.164241 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.123891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.185430
Printed all double excitations greater than 0.074938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5582 %
Double Excitation Contribution : 98.4418 %
||T1||/||T2|| : 0.1258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 5 2 | 16 | | 0.030902 |
| 1 1 | 5 3 | 27 | | -0.089697 |
| 2 2 | 1 1 | 34 | | 0.056730 |
| 3 3 | 1 1 | 39 | | -0.056730 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.635246 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.635246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9069
Printed all single excitations greater than 0.024966
Printed all double excitations greater than 0.198436
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= 0.528607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260898 7.099389
2 0.403172 10.970881
3 0.530901 14.446556
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= 0.530901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260889 7.099142
2 0.403187 10.971289
3 0.530819 14.444326
Converged root to diff. 0.000082 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.487737777420833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3006 %
Double Excitation Contribution : 8.6994 %
||T1||/||T2|| : 3.2396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.669132 |
| 3 3 | 1 1 | 39 | | -0.669132 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.151358 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.151358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.191103
Printed all double excitations greater than 0.058989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4370 %
Double Excitation Contribution : 13.5630 %
||T1||/||T2|| : 2.5245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.320533 |
| 1 1 | 3 3 | 25 | | -0.195916 |
| 2 2 | 1 1 | 34 | | 0.586954 |
| 3 3 | 1 1 | 39 | | 0.586954 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.161207 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.172036 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.161207 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.122832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.185943
Printed all double excitations greater than 0.073656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5540 %
Double Excitation Contribution : 98.4460 %
||T1||/||T2|| : 0.1256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 5 2 | 16 | | 0.030927 |
| 1 1 | 5 3 | 27 | | -0.090247 |
| 2 2 | 1 1 | 34 | | 0.056107 |
| 3 3 | 1 1 | 39 | | -0.056107 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.635558 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.635558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9073
Printed all single excitations greater than 0.024932
Printed all double excitations greater than 0.198440
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= 0.403187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261385 7.112648
2 0.402618 10.955780
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= 0.402618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261386 7.112667
2 0.402616 10.955730
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.615941326534895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5123 %
Double Excitation Contribution : 8.4877 %
||T1||/||T2|| : 3.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.669922 |
| 3 3 | 1 1 | 39 | | -0.669922 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.148759 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.148759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.191324
Printed all double excitations greater than 0.058267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2201 %
Double Excitation Contribution : 12.7799 %
||T1||/||T2|| : 2.6124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.317431 |
| 1 1 | 3 3 | 25 | | -0.195516 |
| 2 2 | 1 1 | 34 | | 0.591257 |
| 3 3 | 1 1 | 39 | | 0.591257 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.156043 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.162646 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.156043 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.120737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.186783
Printed all double excitations greater than 0.071498
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261884 7.126222
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261883 7.126206
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.756673738966583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7079 %
Double Excitation Contribution : 8.2921 %
||T1||/||T2|| : 3.3256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.670651 |
| 3 3 | 1 1 | 39 | | -0.670651 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.146345 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.146345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.191528
Printed all double excitations greater than 0.057592
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a 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= 0.496655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2036011950 5.5402703428
2 0.2340423494 6.3686162923
3 0.4860857384 13.2270657873
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.814955815283938
@@ 1 2 -112.784514660835796
@@ 1 3 -112.532471271858270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3561 %
Double Excitation Contribution (+/-): 1.0186 % / 0.6253 %
||T1||/||T2|| : 7.7351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691385 |
| 3 3 | 1 1 | 39 | | 0.691385 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.083164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7917 %
Double Excitation Contribution (+/-): 0.1884 % / 2.0199 %
||T1||/||T2|| : 6.6546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691348 |
| 3 3 | 1 1 | 39 | | -0.691348 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.110968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197779
Printed all double excitations greater than 0.029721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5269 %
Double Excitation Contribution (+/-): 0.2922 % / 2.1809 %
||T1||/||T2|| : 6.2797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.948945 |
| 1 1 | 3 3 | 25 | | -0.253078 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.046769 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.046769 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.046623 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.036296 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.046623 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.036296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031452
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= 0.486086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203580 5.539681
2 0.234046 6.368720
3 0.486170 13.229345
Converged root to diff. -0.000084 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.532387503992169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3617 %
Double Excitation Contribution (+/-): 1.0134 % / 0.6249 %
||T1||/||T2|| : 7.7485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691405 |
| 3 3 | 1 1 | 39 | | 0.691405 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.082901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7987 %
Double Excitation Contribution (+/-): 0.1881 % / 2.0132 %
||T1||/||T2|| : 6.6654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691374 |
| 3 3 | 1 1 | 39 | | -0.691374 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.110712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5284 %
Double Excitation Contribution (+/-): 0.2919 % / 2.1798 %
||T1||/||T2|| : 6.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.948949 |
| 1 1 | 3 3 | 25 | | -0.253118 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.046738 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.046738 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.046613 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.036292 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.046613 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.036292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.031443
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= 0.234046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203112 5.526968
2 0.234144 6.371375
Converged root to diff. -0.000098 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.784413290220897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4653 %
Double Excitation Contribution (+/-): 0.9137 % / 0.6210 %
||T1||/||T2|| : 8.0100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691773 |
| 3 3 | 1 1 | 39 | | 0.691773 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.077434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9348 %
Double Excitation Contribution (+/-): 0.1870 % / 1.8782 %
||T1||/||T2|| : 6.8864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691873 |
| 3 3 | 1 1 | 39 | | -0.691873 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.105332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028741
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203069 5.525776
Converged root to diff. 0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.815488459848041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4750 %
Double Excitation Contribution (+/-): 0.9045 % / 0.6205 %
||T1||/||T2|| : 8.0358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691806 |
| 3 3 | 1 1 | 39 | | 0.691806 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.076918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024698
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a 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= 0.565738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2561719617 6.9707936724
2 0.4204724589 11.4416376296
3 0.5342754925 14.5383756997
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.762385048628715
@@ 2 2 -112.598084551357005
@@ 2 3 -112.484281517810246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8305 %
Double Excitation Contribution : 7.1695 %
||T1||/||T2|| : 3.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.945774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058803 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.106792 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056175 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.151164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192697
Printed all double excitations greater than 0.053552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.7789 %
Double Excitation Contribution : 49.2211 %
||T1||/||T2|| : 1.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.696877 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.519969 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.255505 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.318716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.142519
Printed all double excitations greater than 0.140315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4897 %
Double Excitation Contribution : 73.5103 %
||T1||/||T2|| : 0.6003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.328684 |
| 2 1 | 1 2 | 6 | | -0.370232 |
+-----------------------------------------------------------------------------+
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.582918 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.528248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.102936
Printed all double excitations greater than 0.171476
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= 0.534275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256365 6.976033
2 0.421147 11.460004
3 0.535206 14.563703
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= 0.535206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256359 6.975879
2 0.421125 11.459402
3 0.535182 14.563048
Converged root to diff. 0.000024 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.483374821643153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8749 %
Double Excitation Contribution : 7.1251 %
||T1||/||T2|| : 3.6104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.945927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058727 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.106105 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056144 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.150473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192743
Printed all double excitations greater than 0.053386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.0631 %
Double Excitation Contribution : 48.9369 %
||T1||/||T2|| : 1.0215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.698729 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.518436 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.253805 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.318364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.142917
Printed all double excitations greater than 0.139910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7741 %
Double Excitation Contribution : 73.2259 %
||T1||/||T2|| : 0.6047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.336629 |
| 2 1 | 1 2 | 6 | | -0.366730 |
+-----------------------------------------------------------------------------+
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.581987 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.525629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.103487
Printed all double excitations greater than 0.171144
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= 0.421125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257027 6.994059
2 0.423378 11.520710
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= 0.423378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257012 6.993649
2 0.423333 11.519468
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.595224325649241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0159 %
Double Excitation Contribution : 6.9841 %
||T1||/||T2|| : 3.6494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.946397 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058481 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.103916 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056047 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.148253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192889
Printed all double excitations greater than 0.052855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.0232 %
Double Excitation Contribution : 47.9768 %
||T1||/||T2|| : 1.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.704910 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.513209 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.248387 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.316712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.144254
Printed all double excitations greater than 0.138531
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257897 7.017734
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257893 7.017623
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.760664087733019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1891 %
Double Excitation Contribution : 6.8109 %
||T1||/||T2|| : 3.6990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.946975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058145 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.101254 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.055885 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.145492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.193069
Printed all double excitations greater than 0.052195
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a 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= 0.499234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1857137200 5.0535273874
2 0.3755606988 10.2195264704
3 0.4383747589 11.9287839926
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.832843290306030
@@ 2 2 -112.642996311438907
@@ 2 3 -112.580182251374538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3504 %
Double Excitation Contribution (+/-): 0.2855 % / 1.3642 %
||T1||/||T2|| : 7.7213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.973066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.032895 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.051999 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.028716 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.028115 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.045917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7855 %
Double Excitation Contribution (+/-): 1.3146 % / 7.8999 %
||T1||/||T2|| : 3.1389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.923619 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.078865 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.098675 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.166555 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.167870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.190563
Printed all double excitations greater than 0.060711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.5595 %
Double Excitation Contribution (+/-): 11.5776 % / 60.8629 %
||T1||/||T2|| : 0.6168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.134775 |
| 2 1 | 1 2 | 6 | | 0.475365 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.470100 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.312085 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.555947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.104994
Printed all double excitations greater than 0.170224
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= 0.438375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186173 5.066013
2 0.376180 10.236391
3 0.439966 11.972085
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= 0.439966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186164 5.065771
2 0.376185 10.236525
3 0.439929 11.971074
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.578628109078409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3649 %
Double Excitation Contribution (+/-): 0.2827 % / 1.3524 %
||T1||/||T2|| : 7.7563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.973211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.032573 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.051652 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.028605 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.027974 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.045570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0876 %
Double Excitation Contribution (+/-): 1.2482 % / 7.6642 %
||T1||/||T2|| : 3.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.925875 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.077297 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.095864 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.163687 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.165167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190880
Printed all double excitations greater than 0.059707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.0349 %
Double Excitation Contribution (+/-): 11.6982 % / 61.2669 %
||T1||/||T2|| : 0.6087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.137905 |
| 2 1 | 1 2 | 6 | | 0.468712 |
| 2 1 | 1 3 | 11 | | 0.104741 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.469757 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.313752 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.558857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.103990
Printed all double excitations greater than 0.170839
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= 0.376185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186614 5.078023
2 0.376774 10.252554
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= 0.376774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186611 5.077941
2 0.376777 10.252631
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.641779754338273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3798 %
Double Excitation Contribution (+/-): 0.2802 % / 1.3400 %
||T1||/||T2|| : 7.7923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.973358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.032256 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.051284 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.028421 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.027824 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.045203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3726 %
Double Excitation Contribution (+/-): 1.1891 % / 7.4383 %
||T1||/||T2|| : 3.2544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.927986 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.075837 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.093287 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.160975 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.162416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191178
Printed all double excitations greater than 0.058745
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187810 5.110568
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187805 5.110436
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.830751945202621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4191 %
Double Excitation Contribution (+/-): 0.2737 % / 1.3072 %
||T1||/||T2|| : 7.8902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.973727 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.031445 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.050344 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.027976 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.027418 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.044212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025147
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a 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= 0.565738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2561719617 6.9707936724
2 0.4204724589 11.4416376296
3 0.5342754925 14.5383756997
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.762385048628715
@@ 3 2 -112.598084551357005
@@ 3 3 -112.484281517810246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8305 %
Double Excitation Contribution : 7.1695 %
||T1||/||T2|| : 3.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.945774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058803 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.151164 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056175 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.106792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192697
Printed all double excitations greater than 0.053552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.7789 %
Double Excitation Contribution : 49.2211 %
||T1||/||T2|| : 1.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.696877 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.255505 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.519969 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.318716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.142519
Printed all double excitations greater than 0.140315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4897 %
Double Excitation Contribution : 73.5103 %
||T1||/||T2|| : 0.6003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.328684 |
| 3 1 | 1 2 | 6 | | -0.370232 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.528248 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.582918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.102936
Printed all double excitations greater than 0.171476
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= 0.534275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256365 6.976033
2 0.421147 11.460004
3 0.535206 14.563703
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= 0.535206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256359 6.975879
2 0.421125 11.459402
3 0.535182 14.563048
Converged root to diff. 0.000024 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.483374821643153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8749 %
Double Excitation Contribution : 7.1251 %
||T1||/||T2|| : 3.6104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.945927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058727 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.150473 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056144 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.106105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192743
Printed all double excitations greater than 0.053386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.0631 %
Double Excitation Contribution : 48.9369 %
||T1||/||T2|| : 1.0215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.698729 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.253805 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.518436 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.318364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.142917
Printed all double excitations greater than 0.139910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7741 %
Double Excitation Contribution : 73.2259 %
||T1||/||T2|| : 0.6047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.336629 |
| 3 1 | 1 2 | 6 | | -0.366730 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.525629 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.581987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.103487
Printed all double excitations greater than 0.171144
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= 0.421125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257027 6.994059
2 0.423378 11.520710
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= 0.423378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257012 6.993649
2 0.423333 11.519468
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.595224325649241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0159 %
Double Excitation Contribution : 6.9841 %
||T1||/||T2|| : 3.6494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.946397 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058481 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.148253 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056047 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.103916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192889
Printed all double excitations greater than 0.052855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.0232 %
Double Excitation Contribution : 47.9768 %
||T1||/||T2|| : 1.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.704910 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.248387 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.513209 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.316712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.144254
Printed all double excitations greater than 0.138531
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257897 7.017734
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257893 7.017623
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.760664087733019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1891 %
Double Excitation Contribution : 6.8109 %
||T1||/||T2|| : 3.6990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.946975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058145 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.145492 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.055885 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.101254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.193069
Printed all double excitations greater than 0.052195
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a 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= 0.499234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1857137200 5.0535273874
2 0.3755606988 10.2195264704
3 0.4383747589 11.9287839926
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.832843290306016
@@ 3 2 -112.642996311438907
@@ 3 3 -112.580182251374552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3504 %
Double Excitation Contribution (+/-): 0.2855 % / 1.3642 %
||T1||/||T2|| : 7.7213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.973066 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.028716 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.051999 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.045917 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.032895 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.028115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7855 %
Double Excitation Contribution (+/-): 1.3146 % / 7.8999 %
||T1||/||T2|| : 3.1389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.923619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.078865 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.166555 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.098675 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.167870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.190563
Printed all double excitations greater than 0.060711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.5595 %
Double Excitation Contribution (+/-): 11.5776 % / 60.8629 %
||T1||/||T2|| : 0.6168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.134775 |
| 3 1 | 1 2 | 6 | | 0.475365 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.470100 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.312085 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.555947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.104994
Printed all double excitations greater than 0.170224
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= 0.438375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186173 5.066013
2 0.376180 10.236391
3 0.439966 11.972085
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= 0.439966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186164 5.065771
2 0.376185 10.236525
3 0.439929 11.971074
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.578628109078409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3649 %
Double Excitation Contribution (+/-): 0.2827 % / 1.3524 %
||T1||/||T2|| : 7.7563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.973211 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.028605 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.051652 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.045570 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.032573 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.027974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0876 %
Double Excitation Contribution (+/-): 1.2482 % / 7.6642 %
||T1||/||T2|| : 3.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.925875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.077297 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.163687 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.095864 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.165167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190880
Printed all double excitations greater than 0.059707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.0349 %
Double Excitation Contribution (+/-): 11.6982 % / 61.2669 %
||T1||/||T2|| : 0.6087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.137905 |
| 3 1 | 1 2 | 6 | | 0.468712 |
| 3 1 | 1 3 | 11 | | 0.104741 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.469757 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.313752 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.558857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.103990
Printed all double excitations greater than 0.170839
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= 0.376185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186614 5.078023
2 0.376774 10.252554
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= 0.376774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186611 5.077941
2 0.376777 10.252631
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.641779754338273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3798 %
Double Excitation Contribution (+/-): 0.2802 % / 1.3400 %
||T1||/||T2|| : 7.7923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.973358 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.028421 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.051284 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.045203 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.032256 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.027824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3726 %
Double Excitation Contribution (+/-): 1.1891 % / 7.4383 %
||T1||/||T2|| : 3.2544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.927986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.075837 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.160975 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.093287 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.162416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191178
Printed all double excitations greater than 0.058745
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187810 5.110568
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187805 5.110436
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.830751945202621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4191 %
Double Excitation Contribution (+/-): 0.2737 % / 1.3072 %
||T1||/||T2|| : 7.8902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.973727 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.027976 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.050344 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.044212 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.031445 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.027418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025147
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.608440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2572270345 6.9995036646
2 0.2605628337 7.0902753776
3 0.5280200761 14.3681571617
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.761329975797850
@@ 4 2 -112.757994176621153
@@ 4 3 -112.490536934169228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7439 %
Double Excitation Contribution : 10.2561 %
||T1||/||T2|| : 2.9581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.663090 |
| 3 2 | 1 1 | 7 | | -0.663090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.134927 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.134927 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.134927 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.134927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.189467
Printed all double excitations greater than 0.064050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7324 %
Double Excitation Contribution : 13.2676 %
||T1||/||T2|| : 2.5568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.652164 |
| 3 2 | 1 1 | 7 | | 0.652164 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.156095 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.142800 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.142800 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.156095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.186261
Printed all double excitations greater than 0.072849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8431 %
Double Excitation Contribution : 99.1569 %
||T1||/||T2|| : 0.0922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.041834 |
| 3 2 | 1 1 | 7 | | 0.041834 |
| 4 1 | 1 2 | 3 | | 0.022728 |
| 4 1 | 1 3 | 5 | | -0.065847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.202157 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.934153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.018364
Printed all double excitations greater than 0.199155
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= 0.528020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257439 7.005263
2 0.260902 7.099492
3 0.530922 14.447111
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= 0.530922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257426 7.004929
2 0.260886 7.099071
3 0.530821 14.444362
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= 0.530821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257427 7.004940
2 0.260887 7.099085
3 0.530824 14.444458
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.487732916426452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9773 %
Double Excitation Contribution : 10.0227 %
||T1||/||T2|| : 2.9962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.663965 |
| 3 2 | 1 1 | 7 | | -0.663965 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.132960 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.132960 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.132960 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.132960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.189713
Printed all double excitations greater than 0.063317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9751 %
Double Excitation Contribution : 13.0249 %
||T1||/||T2|| : 2.5841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.653089 |
| 3 2 | 1 1 | 7 | | 0.653089 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.154311 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.141132 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.141132 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.154311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.186521
Printed all double excitations greater than 0.072180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8398 %
Double Excitation Contribution : 99.1602 %
||T1||/||T2|| : 0.0920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.041246 |
| 3 2 | 1 1 | 7 | | 0.041246 |
| 4 1 | 1 2 | 3 | | 0.022732 |
| 4 1 | 1 3 | 5 | | -0.066342 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.203688 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.934397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.018328
Printed all double excitations greater than 0.199158
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= 0.260887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258104 7.023365
2 0.261881 7.126147
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= 0.261881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258101 7.023281
2 0.261877 7.126042
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.756679768950221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5929 %
Double Excitation Contribution : 9.4071 %
||T1||/||T2|| : 3.1033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.666261 |
| 3 2 | 1 1 | 7 | | -0.666261 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.127687 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.127687 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.127687 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.127687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190361
Printed all double excitations greater than 0.061342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6255 %
Double Excitation Contribution : 12.3745 %
||T1||/||T2|| : 2.6610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.655553 |
| 3 2 | 1 1 | 7 | | 0.655553 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.149483 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.136600 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.136600 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.149483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.187217
Printed all double excitations greater than 0.070355
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258110 7.023517
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.760447496256106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5966 %
Double Excitation Contribution : 9.4034 %
||T1||/||T2|| : 3.1039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.666274 |
| 3 2 | 1 1 | 7 | | -0.666274 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.127655 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.127655 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.127655 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.127655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190365
Printed all double excitations greater than 0.061330
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a 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= 0.561216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2340452696 6.3686957543
2 0.2493500054 6.7851587997
3 0.4774329263 12.9916107913
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.784511740658743
@@ 4 2 -112.769207004882759
@@ 4 3 -112.541124084009894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7458 %
Double Excitation Contribution (+/-): 0.1886 % / 2.0656 %
||T1||/||T2|| : 6.5849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.691179 |
| 3 2 | 1 1 | 7 | | 0.691179 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.063289 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.049455 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.049455 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.063289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8105 %
Double Excitation Contribution (+/-): 0.2054 % / 2.9841 %
||T1||/||T2|| : 5.5093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.688809 |
| 3 2 | 1 1 | 7 | | -0.688809 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.075717 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.054717 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.054717 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.075717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196785
Printed all double excitations greater than 0.035718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5689 %
Double Excitation Contribution (+/-): 7.9259 % / 90.5052 %
||T1||/||T2|| : 0.1262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.087352 |
| 3 2 | 1 1 | 7 | | -0.087352 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.212797 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.267259 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.884486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.025051
Printed all double excitations greater than 0.198425
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= 0.477433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234046 6.368723
2 0.249575 6.791269
3 0.480585 13.077370
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= 0.480585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234059 6.369082
2 0.249585 6.791542
3 0.480470 13.074258
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= 0.480470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234059 6.369069
2 0.249584 6.791533
3 0.480474 13.074372
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.538082675203441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8045 %
Double Excitation Contribution (+/-): 0.1880 % / 2.0075 %
||T1||/||T2|| : 6.6744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.691395 |
| 3 2 | 1 1 | 7 | | 0.691395 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.062116 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.048374 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048374 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.062116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8826 %
Double Excitation Contribution (+/-): 0.2042 % / 2.9132 %
||T1||/||T2|| : 5.5747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.689076 |
| 3 2 | 1 1 | 7 | | -0.689076 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.074568 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.053706 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.053706 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.074568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5330 %
Double Excitation Contribution (+/-): 7.9143 % / 90.5527 %
||T1||/||T2|| : 0.1248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.086352 |
| 3 2 | 1 1 | 7 | | -0.086352 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.213944 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.267013 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.885057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.024763
Printed all double excitations greater than 0.198461
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= 0.249584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234134 6.371121
2 0.250159 6.807183
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= 0.250159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234136 6.371168
2 0.250161 6.807220
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.768396273948355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9279 %
Double Excitation Contribution (+/-): 0.1870 % / 1.8851 %
||T1||/||T2|| : 6.8745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.691848 |
| 3 2 | 1 1 | 7 | | 0.691848 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.059569 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.046041 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.046041 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0370 %
Double Excitation Contribution (+/-): 0.2022 % / 2.7609 %
||T1||/||T2|| : 5.7227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.689646 |
| 3 2 | 1 1 | 7 | | -0.689646 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.072028 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.051490 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.051490 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.072028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034427
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234137 6.371203
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.784419585503628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9344 %
Double Excitation Contribution (+/-): 0.1870 % / 1.8786 %
||T1||/||T2|| : 6.8856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.691870 |
| 3 2 | 1 1 | 7 | | 0.691870 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.059434 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.045910 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.045910 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028744
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6712892359
Total MP2 energy: -112.9978755113
Total CC2 energy: -113.0179146320
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2869691 | 7.80883 | 62982.443 | 95.59 |
| ^1A1 | 2 | 0.3853287 | 10.48533 | 84569.878 | 92.08 |
| ^1A1 | 3 | 0.5857492 | 15.93905 | 128557.095 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2160477 | 5.87896 | 47416.979 | 98.81 |
| ^3A1 | 2 | 0.2475779 | 6.73694 | 54337.074 | 98.60 |
| ^3A1 | 3 | 0.4995936 | 13.59463 | 109648.121 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2640396 | 7.18488 | 57949.988 | 95.21 |
| ^1B1 | 2 | 0.4742817 | 12.90586 | 104092.796 | 90.45 |
| ^1B1 | 3 | 0.5882363 | 16.00672 | 129102.939 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1969421 | 5.35907 | 43223.793 | 99.04 |
| ^3B1 | 2 | 0.3906868 | 10.63113 | 85745.848 | 97.62 |
| ^3B1 | 3 | 0.5485917 | 14.92794 | 120401.963 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2640396 | 7.18488 | 57949.988 | 95.21 |
| ^1B2 | 2 | 0.4742817 | 12.90586 | 104092.796 | 90.45 |
| ^1B2 | 3 | 0.5882363 | 16.00672 | 129102.939 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1969421 | 5.35907 | 43223.793 | 99.04 |
| ^3B2 | 2 | 0.3906868 | 10.63113 | 85745.848 | 97.62 |
| ^3B2 | 3 | 0.5485917 | 14.92794 | 120401.963 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2747599 | 7.47660 | 60302.836 | 94.70 |
| ^1A2 | 2 | 0.2869699 | 7.80885 | 62982.603 | 93.63 |
| ^1A2 | 3 | 0.8286356 | 22.54832 | 181864.495 | 90.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2475743 | 6.73684 | 54336.280 | 98.60 |
| ^3A2 | 2 | 0.2714864 | 7.38752 | 59584.385 | 98.26 |
| ^3A2 | 3 | 0.8285694 | 22.54652 | 181849.961 | 96.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7309455054
2 ^1A1 -112.6325859129
3 ^1A1 -112.4321654015
1 ^3A1 -112.8018669771
2 ^3A1 -112.7703367046
3 ^3A1 -112.5183210282
1 ^1B1 -112.7538750583
2 ^1B1 -112.5436329494
3 ^1B1 -112.4296783527
1 ^3B1 -112.8209725361
2 ^3B1 -112.6272277995
3 ^3B1 -112.4693229201
1 ^1B2 -112.7538750583
2 ^1B2 -112.5436329494
3 ^1B2 -112.4296783527
1 ^3B2 -112.8209725361
2 ^3B2 -112.6272277995
3 ^3B2 -112.4693229201
1 ^1A2 -112.7431546905
2 ^1A2 -112.7309447762
3 ^1A2 -112.1892790132
1 ^3A2 -112.7703403231
2 ^3A2 -112.7464281948
3 ^3A2 -112.1893452376
Total SCF energy: -112.6712892359
Total RSTAR energy: -113.0179146320
Total CCSD energy: -112.9958429027
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2561138 | 6.96921 | 56210.486 | 93.25 |
| ^1A1 | 2 | 0.4074731 | 11.08791 | 89430.002 | 92.16 |
| ^1A1 | 3 | 0.5926367 | 16.12647 | 130068.727 | 88.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1923395 | 5.23382 | 42213.631 | 98.82 |
| ^3A1 | 2 | 0.2253874 | 6.13310 | 49466.825 | 98.44 |
| ^3A1 | 3 | 0.4966554 | 13.51468 | 109003.256 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2592422 | 7.05434 | 56897.089 | 94.66 |
| ^1B1 | 2 | 0.4506206 | 12.26201 | 98899.787 | 70.61 |
| ^1B1 | 3 | 0.5657376 | 15.39450 | 124165.058 | 84.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1894736 | 5.15584 | 41584.651 | 98.82 |
| ^3B1 | 2 | 0.3849188 | 10.47417 | 84479.912 | 96.55 |
| ^3B1 | 3 | 0.4992336 | 13.58484 | 109569.100 | 31.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2592422 | 7.05434 | 56897.089 | 94.66 |
| ^1B2 | 2 | 0.4506206 | 12.26201 | 98899.787 | 70.61 |
| ^1B2 | 3 | 0.5657376 | 15.39450 | 124165.058 | 84.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1894736 | 5.15584 | 41584.651 | 98.82 |
| ^3B2 | 2 | 0.3849188 | 10.47417 | 84479.912 | 96.55 |
| ^3B2 | 3 | 0.4992336 | 13.58484 | 109569.100 | 31.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2521144 | 6.86038 | 55332.721 | 92.89 |
| ^1A2 | 2 | 0.2561118 | 6.96916 | 56210.035 | 90.00 |
| ^1A2 | 3 | 0.6084403 | 16.55650 | 133537.208 | 0.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2253825 | 6.13297 | 49465.737 | 98.44 |
| ^3A2 | 2 | 0.2437269 | 6.63215 | 53491.872 | 97.69 |
| ^3A2 | 3 | 0.5612164 | 15.27148 | 123172.761 | 0.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7397290791
2 ^1A1 -112.5883698290
3 ^1A1 -112.4032061714
1 ^3A1 -112.8035034471
2 ^3A1 -112.7704554628
3 ^3A1 -112.4991875201
1 ^1B1 -112.7366006872
2 ^1B1 -112.5452223118
3 ^1B1 -112.4301052670
1 ^3B1 -112.8063692908
2 ^3B1 -112.6109240999
3 ^3B1 -112.4966093436
1 ^1B2 -112.7366006872
2 ^1B2 -112.5452223118
3 ^1B2 -112.4301052670
1 ^3B2 -112.8063692908
2 ^3B2 -112.6109240999
3 ^3B2 -112.4966093436
1 ^1A2 -112.7437284746
2 ^1A2 -112.7397311361
3 ^1A2 -112.3874026064
1 ^3A2 -112.7704604200
2 ^3A2 -112.7521159973
3 ^3A2 -112.4346265024
Total SCF energy: -112.6712892359
Total RSTAR energy: -112.9958429027
Total CC3 energy: -113.0185570103
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2618833 | 7.12621 | 57476.734 | 91.71 |
| ^1A1 | 2 | 0.4026157 | 10.95573 | 88363.928 | 87.22 |
| ^1A1 | 3 | 0.5308192 | 14.44433 | 116501.354 | 1.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2030686 | 5.52578 | 44568.395 | 98.48 |
| ^3A1 | 2 | 0.2341437 | 6.37137 | 51388.606 | 97.93 |
| ^3A1 | 3 | 0.4861695 | 13.22935 | 106701.872 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2578929 | 7.01762 | 56600.954 | 93.19 |
| ^1B1 | 2 | 0.4233327 | 11.51947 | 92910.784 | 52.02 |
| ^1B1 | 3 | 0.5351822 | 14.56305 | 117458.912 | 26.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1878051 | 5.11044 | 41218.447 | 98.42 |
| ^3B1 | 2 | 0.3767773 | 10.25263 | 82693.049 | 91.37 |
| ^3B1 | 3 | 0.4399289 | 11.97107 | 96553.233 | 27.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2578929 | 7.01762 | 56600.954 | 93.19 |
| ^1B2 | 2 | 0.4233327 | 11.51947 | 92910.784 | 52.02 |
| ^1B2 | 3 | 0.5351822 | 14.56305 | 117458.912 | 26.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1878051 | 5.11044 | 41218.447 | 98.42 |
| ^3B2 | 2 | 0.3767773 | 10.25263 | 82693.049 | 91.37 |
| ^3B2 | 3 | 0.4399289 | 11.97107 | 96553.233 | 27.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2581095 | 7.02352 | 56648.490 | 90.60 |
| ^1A2 | 2 | 0.2618772 | 7.12604 | 57475.410 | 87.63 |
| ^1A2 | 3 | 0.5308241 | 14.44446 | 116502.421 | 0.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2341374 | 6.37120 | 51387.225 | 97.93 |
| ^3A2 | 2 | 0.2501607 | 6.80722 | 54903.935 | 97.04 |
| ^3A2 | 3 | 0.4804743 | 13.07437 | 105451.927 | 1.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7566737390
2 ^1A1 -112.6159413265
3 ^1A1 -112.4877377774
1 ^3A1 -112.8154884598
2 ^3A1 -112.7844132902
3 ^3A1 -112.5323875040
1 ^1B1 -112.7606640877
2 ^1B1 -112.5952243256
3 ^1B1 -112.4833748216
1 ^3B1 -112.8307519452
2 ^3B1 -112.6417797543
3 ^3B1 -112.5786281091
1 ^1B2 -112.7606640877
2 ^1B2 -112.5952243256
3 ^1B2 -112.4833748216
1 ^3B2 -112.8307519452
2 ^3B2 -112.6417797543
3 ^3B2 -112.5786281091
1 ^1A2 -112.7604474963
2 ^1A2 -112.7566797690
3 ^1A2 -112.4877329164
1 ^3A2 -112.7844195855
2 ^3A2 -112.7683962739
3 ^3A2 -112.5380826752
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1031.733 154.971
Date and time (Linux) : Wed Oct 9 14:43:10 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 12 seconds
Total wall time used in DALTON: 2 minutes 35 seconds
Date and time (Linux) : Wed Oct 9 14:43:10 2019
Host name : nazare070.cluster
Reference in New Issue Copy Permalink