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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 10:05:24 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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
----------------------------
17 : 0.00000000 0.00000000 0.08964252 Isotope 1
1 : 0.00000000 0.00000000 -3.11035748 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.1103574821
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0896425179
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.808974 0.000000 1.000000 0.000000
IC 2.808974 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179915.89 MHz ( 6.001348 cm-1)
@ Nuclear repulsion energy : 5.312500000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
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 -1.58643468 -4.03231449 -13.45035333
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254775 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.29 seconds
Total wall time used in HERMIT: 0.11 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: 9 3 3 1
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
-104.884261 -10.683930 -8.072345 -2.413481 -0.667091
-0.326678 -0.222224 -0.184797 -0.021341
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 10:05:24 2020
Host name : nazare094.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 18
@ 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 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 -459.982027589 1.21D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004062
@ MULPOP H 0.08; Cl -0.08;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.041879169 2.45D-01 -5.99D-02 5 2 2 0
Virial theorem: -V/T = 1.999978
@ MULPOP H 0.18; Cl -0.18;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.045901250 7.09D-02 -4.02D-03 5 2 2 0
Virial theorem: -V/T = 2.001150
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.046369281 1.82D-02 -4.68D-04 5 2 2 0
Virial theorem: -V/T = 2.000802
@ MULPOP H 0.20; Cl -0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.046437437 4.97D-03 -6.82D-05 5 2 2 0
Virial theorem: -V/T = 2.000830
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 6 -460.046442769 1.36D-03 -5.33D-06 5 2 2 0
Virial theorem: -V/T = 2.000835
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 7 -460.046443037 1.38D-04 -2.68D-07 5 2 2 0
Virial theorem: -V/T = 2.000838
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 8 -460.046443040 3.20D-05 -3.02D-09 5 2 2 0
Virial theorem: -V/T = 2.000838
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 9 -460.046443040 4.74D-06 -1.42D-10 5 2 2 0
Virial theorem: -V/T = 2.000838
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 10 -460.046443040 7.79D-07 -2.39D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.046443040431 7.79D-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 : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86238520 -10.58016698 -8.04665696 -1.06696740 -0.53867327
0.02775229 0.30781742 0.36935126 0.49353445 0.66663305
0.77264005 1.29908266 1.46287025 1.77919082 1.91444818
2.23547174 2.24024594 2.38732765 2.78885366 3.40500061
4.08775426 4.32924613 4.68331643 4.82050428 5.54806888
2 B1 -8.04493510 -0.46686253 0.43512651 0.57209589 0.93516632
1.73419498 2.25641808 2.38527793 2.41614210 3.69932341
3.94624965 4.36128644
3 B2 -8.04493510 -0.46686253 0.43512651 0.57209589 0.93516632
1.73419498 2.25641808 2.38527793 2.41614210 3.69932341
3.94624965 4.36128644
4 A2 0.66663305 2.24024594 2.38732765 3.40500061
E(LUMO) : 0.02775229 au (symmetry 1)
- E(HOMO) : -0.46686253 au (symmetry 2)
------------------------------------------
gap : 0.49461482 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.113 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.046443040431
@ Nuclear repulsion: 5.312500000000
@ Electronic energy: -465.358943040431
@ Final gradient norm: 0.000000778575
Date and time (Linux) : Thu Jan 16 10:05:24 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0000 -0.0003 0.1554 0.5516 0.6497 -0.0800
2 H :s -0.0000 -0.0003 0.0003 -0.0216 0.0003 -0.1875 1.7761
3 H :s -0.0000 -0.0004 -0.0000 -0.0435 -0.0654 0.8293 -1.5800
4 H :pz 0.0000 -0.0000 -0.0001 0.0044 0.0053 -0.0111 0.0056
5 H :pz -0.0000 -0.0003 0.0001 0.0133 0.0347 -0.0132 -0.0191
6 H :dxx 0.0000 0.0000 -0.0000 -0.0001 -0.0017 0.0094 -0.0732
7 H :dyy 0.0000 0.0000 -0.0000 -0.0001 -0.0017 0.0094 -0.0732
8 H :dzz -0.0000 -0.0001 -0.0000 0.0019 0.0011 0.0086 -0.0762
9 Cl :s 1.0000 0.0006 0.0002 -0.0014 0.0013 0.0078 -0.0055
10 Cl :s -0.0001 -0.9948 0.0042 -0.0132 0.0035 0.0451 -0.0547
11 Cl :s -0.0004 0.0118 -0.0017 0.9416 -0.1708 -0.1265 -0.0920
12 Cl :s 0.0000 -0.0046 -0.0011 0.0047 0.0013 0.0574 0.2148
13 Cl :s 0.0002 0.0023 0.0007 0.0074 -0.0964 -0.6960 -0.4010
14 Cl :pz -0.0000 0.0041 1.0063 -0.0016 0.0027 -0.1169 -0.0428
15 Cl :pz 0.0001 0.0017 0.0242 -0.0265 -0.7322 0.1678 0.0355
16 Cl :pz -0.0000 -0.0000 -0.0084 0.0067 0.0084 0.1698 0.0634
17 Cl :pz -0.0000 -0.0011 -0.0111 0.0070 0.0352 0.6086 0.0326
18 Cl :dxx 0.0001 -0.0012 0.0004 0.0014 -0.0067 -0.0015 0.0217
19 Cl :dyy 0.0001 -0.0012 0.0004 0.0014 -0.0067 -0.0015 0.0217
20 Cl :dzz 0.0001 -0.0017 0.0001 0.0044 0.0144 0.0221 0.0677
21 Cl :dxx 0.0000 -0.0022 0.0000 0.0016 -0.0025 0.0476 0.0954
22 Cl :dyy 0.0000 -0.0022 0.0000 0.0016 -0.0025 0.0476 0.0954
23 Cl :dzz 0.0000 -0.0016 0.0001 0.0052 0.0307 0.0769 0.2404
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0014 0.0033 0.0197 0.0076
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0014 0.0033 0.0197 0.0076
26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0006 -0.0031 0.0184 0.0076
Orbital 8 9 10 11 12 13 14
1 H :s 0.0877 -0.2265 -0.0000 -0.1999 -1.3572 0.7263 -4.8494
2 H :s -0.3787 -0.0924 0.0000 1.0474 0.7126 -0.4630 5.2364
3 H :s 0.6463 1.5489 0.0000 -0.2859 -0.7714 -0.3701 1.3509
4 H :pz -0.0023 -0.0280 -0.0000 0.0227 0.1115 -0.0250 -0.0315
5 H :pz -0.0757 0.1720 0.0000 -0.5077 -1.5495 0.3142 0.1753
6 H :dxx 0.0155 0.0085 -0.0045 -0.0434 -0.0721 0.0352 -0.3019
7 H :dyy 0.0155 0.0085 0.0045 -0.0434 -0.0721 0.0352 -0.3019
8 H :dzz 0.0129 -0.0049 -0.0000 -0.0398 -0.0645 0.0573 -0.3910
9 Cl :s 0.0198 0.0422 0.0000 0.0020 -0.0127 0.2235 -0.0050
10 Cl :s 0.0463 0.2443 0.0000 -0.0006 -0.0042 1.8700 -0.0452
11 Cl :s 0.3653 0.6184 0.0000 0.0432 0.2907 5.0286 -0.1548
12 Cl :s 1.3492 0.8251 -0.0000 0.2694 -0.8142 -2.4969 0.1970
13 Cl :s -5.8958 -4.6517 -0.0000 -0.9903 4.0468 4.1035 -0.7004
14 Cl :pz 0.4543 -1.2078 0.0000 -0.6569 0.0587 -0.4419 -2.6164
15 Cl :pz 1.8311 -4.7253 -0.0000 -2.4279 -0.1291 -1.2826 -8.2459
16 Cl :pz -0.6354 1.6852 -0.0000 0.9328 -0.1195 0.6999 4.0550
17 Cl :pz -1.1249 3.7787 0.0000 1.5020 -1.0723 0.5580 3.9632
18 Cl :dxx 0.2168 0.1005 -0.0822 0.0955 -0.1616 -0.4726 0.0471
19 Cl :dyy 0.2168 0.1005 0.0822 0.0955 -0.1616 -0.4726 0.0471
20 Cl :dzz 0.2125 0.1486 0.0000 -0.0715 -0.0735 -0.4501 -0.0294
21 Cl :dxx 0.9912 0.6323 -0.4463 0.3948 -0.8789 -1.7352 0.1639
22 Cl :dyy 0.9912 0.6323 0.4463 0.3948 -0.8789 -1.7352 0.1639
23 Cl :dzz 1.0093 0.6908 0.0000 -0.1748 -0.0704 -1.8827 0.0408
24 Cl :fxxz -0.0698 0.1779 0.0023 0.1127 -0.0298 0.0998 0.4345
25 Cl :fyyz -0.0698 0.1779 -0.0023 0.1127 -0.0298 0.0998 0.4345
26 Cl :fzzz -0.0735 0.1826 -0.0000 0.0921 -0.0132 0.0834 0.5333
Orbital 15
1 H :s -4.7033
2 H :s 5.8308
3 H :s 0.9268
4 H :pz -0.0517
5 H :pz 1.1010
6 H :dxx -0.3134
7 H :dyy -0.3134
8 H :dzz -0.3076
9 Cl :s 0.0420
10 Cl :s 0.3459
11 Cl :s 0.9107
12 Cl :s -0.5431
13 Cl :s 0.9059
14 Cl :pz 3.5736
15 Cl :pz 11.6048
16 Cl :pz -5.4485
17 Cl :pz -4.6953
18 Cl :dxx -0.0463
19 Cl :dyy -0.0463
20 Cl :dzz -0.1498
21 Cl :dxx -0.3195
22 Cl :dyy -0.3195
23 Cl :dzz -0.8660
24 Cl :fxxz -0.5838
25 Cl :fyyz -0.5838
26 Cl :fzzz -0.6325
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0016 0.0053 0.0438 -0.0818 0.0194 0.0053
2 H :px 0.0000 -0.0176 -0.0797 -0.5238 1.0039 -0.0344 0.1265
3 H :dxz 0.0000 -0.0027 0.0012 -0.0041 -0.0176 0.0175 0.0415
4 Cl :px 1.0057 0.0101 1.2763 -0.2019 0.1690 3.8555 0.0099
5 Cl :px 0.0171 -0.9416 5.0243 -0.7247 0.5787 12.1705 0.0259
6 Cl :px -0.0084 -0.0155 -1.7881 0.2837 -0.2353 -5.9543 -0.0143
7 Cl :px -0.0082 -0.0440 -3.3463 0.5979 -0.5924 -5.3740 -0.0494
8 Cl :dxz -0.0005 0.0017 0.0067 0.1314 0.1385 0.0108 -1.1571
9 Cl :dxz 0.0002 0.0078 0.0459 0.6519 0.6462 -0.0093 0.8684
10 Cl :fxxx -0.0013 -0.0007 -0.2002 0.0313 -0.0280 -0.7081 -0.0569
11 Cl :fxyy -0.0013 -0.0007 -0.2002 0.0313 -0.0280 -0.7081 -0.0569
12 Cl :fxzz -0.0012 -0.0053 -0.1987 0.0237 -0.0018 -0.7048 0.2239
Orbital 8 9 10 11 12
1 H :px -0.0267 -0.0000 0.6835 -1.0893 0.1024
2 H :px 0.2677 0.0000 -0.2423 0.8100 -0.0478
3 H :dxz -0.2634 0.0000 0.8270 0.5919 0.0323
4 Cl :px 0.2001 -0.0000 -0.2914 -0.2834 -3.0021
5 Cl :px 0.6885 -0.0000 -0.8553 -1.0724 -12.4097
6 Cl :px -0.2955 -0.0000 0.4833 0.4015 3.7931
7 Cl :px -0.3753 0.0000 0.3925 0.2865 5.0235
8 Cl :dxz -0.4410 0.0000 -0.1348 -0.1500 -0.0056
9 Cl :dxz 0.3462 -0.0000 0.2373 0.3465 0.0053
10 Cl :fxxx 0.0982 -0.2041 0.0857 0.1253 1.0708
11 Cl :fxyy 0.0982 0.6124 0.0857 0.1253 1.0708
12 Cl :fxzz -0.5861 -0.0000 -0.1844 -0.1024 1.0604
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0016 0.0053 0.0438 -0.0818 0.0194 0.0053
2 H :py 0.0000 -0.0176 -0.0797 -0.5238 1.0039 -0.0344 0.1265
3 H :dyz 0.0000 -0.0027 0.0012 -0.0041 -0.0176 0.0175 0.0415
4 Cl :py 1.0057 0.0101 1.2763 -0.2019 0.1690 3.8555 0.0099
5 Cl :py 0.0171 -0.9416 5.0243 -0.7247 0.5787 12.1705 0.0259
6 Cl :py -0.0084 -0.0155 -1.7881 0.2837 -0.2353 -5.9543 -0.0143
7 Cl :py -0.0082 -0.0440 -3.3463 0.5979 -0.5924 -5.3740 -0.0494
8 Cl :dyz -0.0005 0.0017 0.0067 0.1314 0.1385 0.0108 -1.1571
9 Cl :dyz 0.0002 0.0078 0.0459 0.6519 0.6462 -0.0093 0.8684
10 Cl :fxxy -0.0013 -0.0007 -0.2002 0.0313 -0.0280 -0.7081 -0.0569
11 Cl :fyyy -0.0013 -0.0007 -0.2002 0.0313 -0.0280 -0.7081 -0.0569
12 Cl :fyzz -0.0012 -0.0053 -0.1987 0.0237 -0.0018 -0.7048 0.2239
Orbital 8 9 10 11 12
1 H :py -0.0267 -0.0000 0.6835 -1.0893 0.1024
2 H :py 0.2677 0.0000 -0.2423 0.8100 -0.0478
3 H :dyz -0.2634 0.0000 0.8270 0.5919 0.0323
4 Cl :py 0.2001 0.0000 -0.2914 -0.2834 -3.0021
5 Cl :py 0.6885 0.0000 -0.8553 -1.0724 -12.4097
6 Cl :py -0.2955 -0.0000 0.4833 0.4015 3.7931
7 Cl :py -0.3753 -0.0000 0.3925 0.2865 5.0235
8 Cl :dyz -0.4410 0.0000 -0.1348 -0.1500 -0.0056
9 Cl :dyz 0.3462 -0.0000 0.2373 0.3465 0.0053
10 Cl :fxxy 0.0982 0.6124 0.0857 0.1253 1.0708
11 Cl :fyyy 0.0982 -0.2041 0.0857 0.1253 1.0708
12 Cl :fyzz -0.5861 -0.0000 -0.1844 -0.1024 1.0604
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0089 0.0423 -0.1022 0.9958
2 Cl :dxy 0.1645 -1.2335 -0.0277 0.0797
3 Cl :dxy 0.8926 0.8662 0.0293 -0.1025
4 Cl :fxyz -0.0046 -0.0147 0.9905 0.1420
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 10:05:24 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster MP2 energy : -460.2975815782608038
Iter. 1: Coupled cluster CC2 energy : -460.2975567434451705
Iter. 2: Coupled cluster CC2 energy : -460.2988802045070429
Iter. 3: Coupled cluster CC2 energy : -460.2990397582937021
Iter. 4: Coupled cluster CC2 energy : -460.2990179607045889
Iter. 5: Coupled cluster CC2 energy : -460.2990158437408468
Iter. 6: Coupled cluster CC2 energy : -460.2990180824498907
Iter. 7: Coupled cluster CC2 energy : -460.2990180365817992
Iter. 8: Coupled cluster CC2 energy : -460.2990179562306707
Iter. 9: Coupled cluster CC2 energy : -460.2990179720026731
Iter. 10: Coupled cluster CC2 energy : -460.2990179720142123
CC2 energy converged to within 0.10D-07 is -460.299017972014
Final 2-norm of the CC vector function: 2.17036911D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0464430404
Total MP2 energy: -460.2975815783
Total CC2 energy: -460.2990179720
+--------------------------------------------+
! 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: 22660
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3537425807 9.6258252756
2 0.5931801220 16.1412522058
3 0.5964438164 16.2300618468
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.945275391285065
@@ 1 2 -459.705837850003093
@@ 1 3 -459.702574155649529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0230 %
Double Excitation Contribution : 2.9770 %
||T1||/||T2|| : 5.7088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.961040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.064866 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.035777 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.047582 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.035362 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.035362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197000
Printed all double excitations greater than 0.034508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4944 %
Double Excitation Contribution : 3.5056 %
||T1||/||T2|| : 5.2465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.880014 |
| 1 1 | 3 5 | 87 | | 0.273911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.078965 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.042845 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.043036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.196463
Printed all double excitations greater than 0.037447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3554 %
Double Excitation Contribution : 2.6446 %
||T1||/||T2|| : 6.0673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | -0.688106 |
| 3 3 | 1 2 | 136 | | 0.688103 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.042146 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.042143 |
| 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.041280 |
| 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.041282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197338
Printed all double excitations greater than 0.032525
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1876380736 5.1058917134
2 0.5441807261 14.8079108186
3 0.5474214892 14.8960964668
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.111379898404323
@@ 1 2 -459.754837245875365
@@ 1 3 -459.751596482837954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5302 %
Double Excitation Contribution (+/-): 0.1239 % / 0.3459 %
||T1||/||T2|| : 14.5557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.958234 |
| 1 1 | 2 5 | 86 | | 0.222367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.015507 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.015163 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.015059 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.015059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2966 %
Double Excitation Contribution (+/-): 0.1827 % / 0.5206 %
||T1||/||T2|| : 11.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | -0.207182 |
| 1 1 | 2 5 | 86 | | 0.923365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.020301 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.016869 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.017783 |
| 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.017807 |
| 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.017806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3545 %
Double Excitation Contribution (+/-): 0.2437 % / 0.4019 %
||T1||/||T2|| : 12.4059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 116 | | 0.668864 |
| 3 3 | 1 2 | 136 | | 0.668886 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.018953 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.018963 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016069
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1767549436 4.8097466801
2 0.4803872251 13.0720013526
3 0.5441129307 14.8060660120
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.122263028460168
@@ 2 2 -459.818630746883059
@@ 2 3 -459.754905041271684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2400 %
Double Excitation Contribution : 4.7600 %
||T1||/||T2|| : 4.4731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.959514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.044989 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.133782 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.050083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195182
Printed all double excitations greater than 0.043635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0155 %
Double Excitation Contribution : 4.9845 %
||T1||/||T2|| : 4.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.940272 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.130659 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.075070 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.055880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.194952
Printed all double excitations greater than 0.044652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5133 %
Double Excitation Contribution : 3.4867 %
||T1||/||T2|| : 5.2612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 74 | | 0.963694 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.039675 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.047016 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.068355 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048924 |
| 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.037354 |
| 1 2 2 2 | 20 2 1 1 | 70 107 | 10670 | -0.041501 |
| 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.037354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196482
Printed all double excitations greater than 0.037346
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 74
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1573803815 4.2825380275
2 0.4652160163 12.6591717602
3 0.5271265061 14.3438418854
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.141637590536959
@@ 2 2 -459.833801955712886
@@ 2 3 -459.771891465889553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8404 %
Double Excitation Contribution (+/-): 0.2110 % / 0.9486 %
||T1||/||T2|| : 9.2323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.972096 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025626 |
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.055569 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.023621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5143 %
Double Excitation Contribution (+/-): 0.4628 % / 1.0229 %
||T1||/||T2|| : 8.1430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.916499 |
| 1 2 | 3 2 | 74 | | 0.305379 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.049172 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.059339 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.027625 |
| 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.026353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8157 %
Double Excitation Contribution (+/-): 0.3573 % / 0.8269 %
||T1||/||T2|| : 9.1345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.274731 |
| 1 2 | 3 2 | 74 | | 0.943580 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.023646 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.030833 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.030019 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.025970 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021765
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1767549436 4.8097466801
2 0.4803872251 13.0720013526
3 0.5441129307 14.8060660120
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.122263028460168
@@ 3 2 -459.818630746883059
@@ 3 3 -459.754905041271684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2400 %
Double Excitation Contribution : 4.7600 %
||T1||/||T2|| : 4.4731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.959514 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.133782 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.050083 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.044989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195182
Printed all double excitations greater than 0.043635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0155 %
Double Excitation Contribution : 4.9845 %
||T1||/||T2|| : 4.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.940272 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.055880 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.075070 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.130659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.194952
Printed all double excitations greater than 0.044652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5133 %
Double Excitation Contribution : 3.4867 %
||T1||/||T2|| : 5.2612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 82 | | 0.963694 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.037354 |
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.039675 |
| 3 2 1 2 | 10 4 3 2 | 30 119 | 11830 | -0.041501 |
| 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.037354 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.047016 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048924 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.068355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196482
Printed all double excitations greater than 0.037346
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1573803815 4.2825380275
2 0.4652160163 12.6591717602
3 0.5271265061 14.3438418854
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.141637590536959
@@ 3 2 -459.833801955712886
@@ 3 3 -459.771891465889553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8404 %
Double Excitation Contribution (+/-): 0.2110 % / 0.9486 %
||T1||/||T2|| : 9.2323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.972096 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.055569 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.023621 |
| 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5143 %
Double Excitation Contribution (+/-): 0.4628 % / 1.0229 %
||T1||/||T2|| : 8.1430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.916499 |
| 1 3 | 3 2 | 82 | | 0.305379 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.026353 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.027625 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.049172 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.059339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8157 %
Double Excitation Contribution (+/-): 0.3573 % / 0.8269 %
||T1||/||T2|| : 9.1345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.274731 |
| 1 3 | 3 2 | 82 | | 0.943580 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.023646 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.030833 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.030019 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023705 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.025970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021765
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5964430489 16.2300409642
2 0.5980916665 16.2749021307
3 0.6544938655 17.8096840364
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.702574923070586
@@ 4 2 -459.700926305483790
@@ 4 3 -459.644524106541780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9473 %
Double Excitation Contribution : 3.0527 %
||T1||/||T2|| : 5.6354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686661 |
| 3 2 | 1 2 | 31 | | 0.686661 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044524 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.042071 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.037861 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.042071 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044524 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.037861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196924
Printed all double excitations greater than 0.034944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0596 %
Double Excitation Contribution : 2.9404 %
||T1||/||T2|| : 5.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.681686 |
| 3 2 | 1 2 | 31 | | 0.681686 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.035737 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.042138 |
| 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.035737 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.042138 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.035737 |
| 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.035737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197038
Printed all double excitations greater than 0.034295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1397 %
Double Excitation Contribution : 2.8603 %
||T1||/||T2|| : 5.8276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.677810 |
| 3 2 | 2 2 | 32 | | -0.677810 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.034170 |
| 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.034170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033825
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5760585943 15.6753517381
2 0.6001433802 16.3307321007
3 0.6275011556 17.0751750379
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.722959377673249
@@ 4 2 -459.698874591775223
@@ 4 3 -459.671516816388532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1541 %
Double Excitation Contribution (+/-): 0.2368 % / 0.6091 %
||T1||/||T2|| : 10.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686870 |
| 3 2 | 1 2 | 31 | | 0.686870 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.020458 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.020458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0238 %
Double Excitation Contribution (+/-): 0.2482 % / 0.7280 %
||T1||/||T2|| : 10.0718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.690341 |
| 3 2 | 1 2 | 31 | | 0.690341 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021519 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.021348 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.021348 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2169 %
Double Excitation Contribution (+/-): 0.2173 % / 0.5657 %
||T1||/||T2|| : 11.2562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | -0.678164 |
| 3 2 | 2 2 | 32 | | -0.678164 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.018072 |
| 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.018072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017698
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.2990179720142123
Iter. 1: Coupled cluster CCSD energy : -460.3119946681259194
Iter. 2: Coupled cluster CCSD energy : -460.3183163132959521
Iter. 3: Coupled cluster CCSD energy : -460.3181509689065933
Iter. 4: Coupled cluster CCSD energy : -460.3182105583360340
Iter. 5: Coupled cluster CCSD energy : -460.3182228017890338
Iter. 6: Coupled cluster CCSD energy : -460.3182237244989210
Iter. 7: Coupled cluster CCSD energy : -460.3182235367523276
Iter. 8: Coupled cluster CCSD energy : -460.3182240105736582
Iter. 9: Coupled cluster CCSD energy : -460.3182238869147795
Iter. 10: Coupled cluster CCSD energy : -460.3182238618306883
Iter. 11: Coupled cluster CCSD energy : -460.3182238543431026
CCSD energy converged to within 0.10D-07 is -460.318223854343
Final 2-norm of the CC vector function: 5.39116160D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0464430404
Total RSTAR energy: -460.2990179720
Total CCSD energy: -460.3182238543
+--------------------------------------------+
! 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: 22660
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 0.3518156037 9.5733895646
2 0.5775227826 15.7151943285
3 0.5909226451 16.0798231332
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.966408250596544
@@ 1 2 -459.740701071699561
@@ 1 3 -459.727301209280085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5048 %
Double Excitation Contribution : 5.4952 %
||T1||/||T2|| : 4.1470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.944687 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.128125 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.058200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.194427
Printed all double excitations greater than 0.046884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8582 %
Double Excitation Contribution : 31.1418 %
||T1||/||T2|| : 1.4870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.534815 |
| 1 1 | 2 5 | 86 | | 0.525045 |
| 2 2 | 2 2 | 117 | | -0.179911 |
| 3 3 | 2 2 | 137 | | -0.179911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.299066 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.240692 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.154304 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.154304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9063
Printed all single excitations greater than 0.165962
Printed all double excitations greater than 0.111610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6279 %
Double Excitation Contribution : 19.3721 %
||T1||/||T2|| : 2.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.544813 |
| 1 1 | 2 5 | 86 | | 0.553330 |
| 1 1 | 3 5 | 87 | | 0.257539 |
| 2 2 | 1 2 | 116 | | -0.229271 |
| 3 3 | 1 2 | 136 | | -0.229266 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.142537 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.126515 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.106879 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.131244 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.131244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.179586
Printed all double excitations greater than 0.088027
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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 0.1878211064 5.1108722883
2 0.5430285132 14.7765575099
3 0.5445895078 14.8190343327
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.130402747969754
@@ 1 2 -459.775195341133156
@@ 1 3 -459.773634346570816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3630 %
Double Excitation Contribution (+/-): 0.1283 % / 0.5087 %
||T1||/||T2|| : 12.4898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.957015 |
| 1 1 | 2 5 | 86 | | 0.223995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.017698 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.018822 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.016066 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017493 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9095 %
Double Excitation Contribution (+/-): 0.1636 % / 0.9269 %
||T1||/||T2|| : 9.5239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | -0.205073 |
| 1 1 | 2 5 | 86 | | 0.896181 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.025893 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | 0.020943 |
| 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.022382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0421 %
Double Excitation Contribution (+/-): 0.2621 % / 0.6958 %
||T1||/||T2|| : 10.1686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | -0.263742 |
| 2 2 | 1 2 | 116 | | 0.650852 |
| 3 3 | 1 2 | 136 | | 0.650867 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.023225 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.023225 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.025102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019574
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.1688665550 4.5950927080
2 0.4789925265 13.0340496730
3 0.5410655769 14.7231432957
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.149357299354165
@@ 2 2 -459.839231327818197
@@ 2 3 -459.777158277446745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5691 %
Double Excitation Contribution : 9.4309 %
||T1||/||T2|| : 3.0989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.933225 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.219941 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.075899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190336
Printed all double excitations greater than 0.061420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6594 %
Double Excitation Contribution : 7.3406 %
||T1||/||T2|| : 3.5529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.911648 |
| 1 2 | 3 2 | 74 | | 0.230492 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.066775 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.064932 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.153477 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.073577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.192519
Printed all double excitations greater than 0.054187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1701 %
Double Excitation Contribution : 4.8299 %
||T1||/||T2|| : 4.4390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.207997 |
| 1 2 | 3 2 | 74 | | 0.945992 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.060818 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | 0.050869 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.078125 |
| 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.050165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195110
Printed all double excitations greater than 0.043954
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.1528991264 4.1605968726
2 0.4634056812 12.6099100375
3 0.5253770380 14.2962364373
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.165324727990253
@@ 2 2 -459.854818173096589
@@ 2 3 -459.792846816300084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8932 %
Double Excitation Contribution (+/-): 0.1530 % / 1.9538 %
||T1||/||T2|| : 6.8166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.965505 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.096451 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.037866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8466 %
Double Excitation Contribution (+/-): 0.3726 % / 1.7808 %
||T1||/||T2|| : 6.7408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.889378 |
| 1 2 | 3 2 | 74 | | 0.358623 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.051133 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.041670 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.076991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4035 %
Double Excitation Contribution (+/-): 0.2575 % / 1.3389 %
||T1||/||T2|| : 7.8510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.329176 |
| 1 2 | 3 2 | 74 | | 0.918507 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.055138 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.030476 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.025270
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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 0.1688665550 4.5950927080
2 0.4789925265 13.0340496730
3 0.5410655769 14.7231432957
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.149357299354165
@@ 3 2 -459.839231327818197
@@ 3 3 -459.777158277446745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5691 %
Double Excitation Contribution : 9.4309 %
||T1||/||T2|| : 3.0989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.933225 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.219941 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.075899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190336
Printed all double excitations greater than 0.061420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6594 %
Double Excitation Contribution : 7.3406 %
||T1||/||T2|| : 3.5529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.911648 |
| 1 3 | 3 2 | 82 | | 0.230492 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.066775 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.064932 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.073577 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.153477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.192519
Printed all double excitations greater than 0.054187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1701 %
Double Excitation Contribution : 4.8299 %
||T1||/||T2|| : 4.4390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.207997 |
| 1 3 | 3 2 | 82 | | 0.945992 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.060818 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | 0.050869 |
| 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.050165 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.078125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195110
Printed all double excitations greater than 0.043954
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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 0.1528991264 4.1605968726
2 0.4634056812 12.6099100375
3 0.5253770380 14.2962364373
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.165324727990253
@@ 3 2 -459.854818173096589
@@ 3 3 -459.792846816300084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8932 %
Double Excitation Contribution (+/-): 0.1530 % / 1.9538 %
||T1||/||T2|| : 6.8166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.965505 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.096451 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.037866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8466 %
Double Excitation Contribution (+/-): 0.3726 % / 1.7808 %
||T1||/||T2|| : 6.7408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.889378 |
| 1 3 | 3 2 | 82 | | 0.358623 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.051133 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.041670 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.076991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4035 %
Double Excitation Contribution (+/-): 0.2575 % / 1.3389 %
||T1||/||T2|| : 7.8510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.329176 |
| 1 3 | 3 2 | 82 | | 0.918507 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.055138 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.030476 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.025270
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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 0.5910258438 16.0826313129
2 0.5922537774 16.1160450856
3 0.6459885638 17.5782430043
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.727198010571215
@@ 4 2 -459.725970076981582
@@ 4 3 -459.672235290563037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2078 %
Double Excitation Contribution : 4.7922 %
||T1||/||T2|| : 4.4573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.681277 |
| 3 2 | 1 2 | 31 | | 0.681277 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.054500 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.050420 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.050420 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.054500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195149
Printed all double excitations greater than 0.043782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5008 %
Double Excitation Contribution : 4.4992 %
||T1||/||T2|| : 4.6072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.676676 |
| 3 2 | 1 2 | 31 | | 0.676676 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.051676 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.051676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.195449
Printed all double excitations greater than 0.042423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.2506 %
Double Excitation Contribution : 52.7494 %
||T1||/||T2|| : 0.9464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 52 | | 0.481437 |
| 3 2 | 2 2 | 32 | | 0.481437 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.650673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.137478
Printed all double excitations greater than 0.145258
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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 0.5722733644 15.5723503928
2 0.5922319575 16.1154513381
3 0.6024045820 16.3922625311
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.745950489907727
@@ 4 2 -459.725991896799314
@@ 4 3 -459.715819272325973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8679 %
Double Excitation Contribution (+/-): 0.2016 % / 0.9304 %
||T1||/||T2|| : 9.3453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686546 |
| 3 2 | 1 2 | 31 | | 0.686546 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.026724 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.026724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9292 %
Double Excitation Contribution (+/-): 0.2040 % / 3.8668 %
||T1||/||T2|| : 4.8544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.685379 |
| 3 2 | 1 2 | 31 | | 0.685379 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.151595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.4105 %
Double Excitation Contribution (+/-): 0.3011 % / 35.2884 %
||T1||/||T2|| : 1.3453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.514838 |
| 2 3 | 2 2 | 52 | | -0.236181 |
| 3 2 | 1 2 | 31 | | 0.514838 |
| 3 2 | 2 2 | 32 | | 0.236181 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.540482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.160512
Printed all double excitations greater than 0.119314
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 145
Number of t2 amplitudes : 22515
Total number of amplitudes in ccsd : 22660
Iter. 1: Coupled cluster RSTAR energy : -460.3182238543431026
Iter. 1: Coupled cluster CC3 energy : -460.3275810327429554
Iter. 2: Coupled cluster CC3 energy : -460.3280079918589536
Iter. 3: Coupled cluster CC3 energy : -460.3283184335692795
Iter. 4: Coupled cluster CC3 energy : -460.3283421986656663
Iter. 5: Coupled cluster CC3 energy : -460.3283345775089970
Iter. 6: Coupled cluster CC3 energy : -460.3283343012675459
Iter. 7: Coupled cluster CC3 energy : -460.3283343878906635
Iter. 8: Coupled cluster CC3 energy : -460.3283341417301813
Iter. 9: Coupled cluster CC3 energy : -460.3283341312383641
Iter. 10: Coupled cluster CC3 energy : -460.3283341273807991
CC3 energy converged to within 0.10D-07 is -460.328334127381
Final 2-norm of the CC vector function: 4.63582534D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0464430404
Total RSTAR energy: -460.3182238543
Total CC3 energy: -460.3283341274
+--------------------------------------------+
! 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: 22660
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= 0.590923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3464733125 9.4280184245
2 0.5324569918 14.4888917794
3 0.5826171857 15.8538200878
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.981860814897459
@@ 1 2 -459.795877135572823
@@ 1 3 -459.745716941664853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2742 %
Double Excitation Contribution : 6.7258 %
||T1||/||T2|| : 3.7240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.940100 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.152732 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.057406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.193157
Printed all double excitations greater than 0.051868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.0311 %
Double Excitation Contribution : 61.9689 %
||T1||/||T2|| : 0.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.504711 |
| 1 1 | 1 5 | 85 | | -0.146236 |
| 1 1 | 2 5 | 86 | | 0.201380 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.384553 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.219210 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.350821 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.350821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8711
Printed all single excitations greater than 0.123339
Printed all double excitations greater than 0.157441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2944 %
Double Excitation Contribution : 13.7056 %
||T1||/||T2|| : 2.5092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.808075 |
| 1 1 | 3 5 | 87 | | 0.293802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.086886 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.087567 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.137205 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.077423 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.112411 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.112408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8970
Printed all single excitations greater than 0.185790
Printed all double excitations greater than 0.074042
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= 0.582617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346502 9.428809
2 0.532698 14.495447
3 0.582652 15.854761
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.745682377613150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2771 %
Double Excitation Contribution : 6.7229 %
||T1||/||T2|| : 3.7249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.940115 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.152664 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.057419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.193160
Printed all double excitations greater than 0.051857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.1434 %
Double Excitation Contribution : 61.8566 %
||T1||/||T2|| : 0.7853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.505396 |
| 1 1 | 1 5 | 85 | | -0.146214 |
| 1 1 | 2 5 | 86 | | 0.201951 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.384513 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.219464 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.349969 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.349969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8710
Printed all single excitations greater than 0.123521
Printed all double excitations greater than 0.157298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3116 %
Double Excitation Contribution : 13.6884 %
||T1||/||T2|| : 2.5111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 86 | | 0.807888 |
| 1 1 | 3 5 | 87 | | 0.293789 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | 3634 | -0.087021 |
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.086979 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.136750 |
| 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.077359 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.112334 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.112328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8967
Printed all single excitations greater than 0.185808
Printed all double excitations greater than 0.073996
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= 0.532698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346692 9.433967
2 0.534092 14.533388
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= 0.534092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346688 9.433850
2 0.534065 14.532649
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.794269077947774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3035 %
Double Excitation Contribution : 6.6965 %
||T1||/||T2|| : 3.7327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.940211 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.152186 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.057455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8032 %
Double Excitation Contribution : 61.1968 %
||T1||/||T2|| : 0.7963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.509424 |
| 1 1 | 1 5 | 85 | | -0.146142 |
| 1 1 | 2 5 | 86 | | 0.205324 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.384270 |
| 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.220893 |
| 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.344955 |
| 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.344955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8703
Printed all single excitations greater than 0.124584
Printed all double excitations greater than 0.156457
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347331 9.451356
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347329 9.451310
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.981004875331053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3899 %
Double Excitation Contribution : 6.6101 %
||T1||/||T2|| : 3.7588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.940538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.150518 |
| 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.057619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.193277
Printed all double excitations greater than 0.051420
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 45175
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= 0.544590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1891352311 5.1466314414
2 0.5415165562 14.7354150659
3 0.5434515635 14.7880692934
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.139198896268113
@@ 1 2 -459.786817571214044
@@ 1 3 -459.784882563900510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2742 %
Double Excitation Contribution (+/-): 0.1462 % / 0.5797 %
||T1||/||T2|| : 11.6951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.957060 |
| 1 1 | 2 5 | 86 | | 0.222943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020055 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.020655 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017151 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019038 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5311 %
Double Excitation Contribution (+/-): 0.2032 % / 1.2657 %
||T1||/||T2|| : 8.1900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.230424 |
| 1 1 | 2 5 | 86 | | 0.888562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.028908 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.031173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9189
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7166 %
Double Excitation Contribution (+/-): 0.3171 % / 0.9663 %
||T1||/||T2|| : 8.7701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.210968 |
| 2 2 | 1 2 | 116 | | 0.667714 |
| 3 3 | 1 2 | 136 | | 0.667708 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.032684 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.032684 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.028604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022658
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= 0.543452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189135 5.146635
2 0.541517 14.735434
3 0.543451 14.788048
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.784883364383518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2742 %
Double Excitation Contribution (+/-): 0.1462 % / 0.5797 %
||T1||/||T2|| : 11.6951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.957060 |
| 1 1 | 2 5 | 86 | | 0.222943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020055 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.020655 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017151 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019038 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5311 %
Double Excitation Contribution (+/-): 0.2032 % / 1.2657 %
||T1||/||T2|| : 8.1900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.230424 |
| 1 1 | 2 5 | 86 | | 0.888562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.028908 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.031173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9189
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7165 %
Double Excitation Contribution (+/-): 0.3171 % / 0.9664 %
||T1||/||T2|| : 8.7699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | 0.211012 |
| 2 2 | 1 2 | 116 | | 0.667696 |
| 3 3 | 1 2 | 136 | | 0.667690 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.032680 |
| 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.032680 |
| 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.028603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022658
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= 0.541517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189136 5.146640
2 0.541518 14.735466
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.786815705316997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2742 %
Double Excitation Contribution (+/-): 0.1462 % / 0.5797 %
||T1||/||T2|| : 11.6951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.957060 |
| 1 1 | 2 5 | 86 | | 0.222944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020055 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.020655 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017151 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019038 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5311 %
Double Excitation Contribution (+/-): 0.2032 % / 1.2657 %
||T1||/||T2|| : 8.1900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 64 | | -0.230424 |
| 1 1 | 2 5 | 86 | | 0.888562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.028908 |
| 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.031173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9189
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024240
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189386 5.153467
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189386 5.153466
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.138947734909038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2847 %
Double Excitation Contribution (+/-): 0.1439 % / 0.5713 %
||T1||/||T2|| : 11.7817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 85 | | 0.957059 |
| 1 1 | 2 5 | 86 | | 0.223074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.019709 |
| 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.020434 |
| 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.017060 |
| 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018883 |
| 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016915
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.541066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1610326108 4.3819202422
2 0.4741044589 12.9010385869
3 0.5373955472 14.6232767067
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.167301516603743
@@ 2 2 -459.854229668476307
@@ 2 3 -459.790938580214288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5685 %
Double Excitation Contribution : 12.4315 %
||T1||/||T2|| : 2.6541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.916568 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.266017 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.086078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.187156
Printed all double excitations greater than 0.070517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2590 %
Double Excitation Contribution : 10.7410 %
||T1||/||T2|| : 2.8827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.893387 |
| 1 2 | 3 2 | 74 | | 0.216875 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.108424 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.074399 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.200909 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.188954
Printed all double excitations greater than 0.065547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6517 %
Double Excitation Contribution : 11.3483 %
||T1||/||T2|| : 2.7950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.229265 |
| 1 2 | 3 2 | 74 | | 0.903908 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.251268 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.082583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.188310
Printed all double excitations greater than 0.067375
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= 0.537396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161047 4.382309
2 0.474102 12.900983
3 0.537405 14.623526
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.790929400508560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5691 %
Double Excitation Contribution : 12.4309 %
||T1||/||T2|| : 2.6541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.916575 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.266008 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.086075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.187157
Printed all double excitations greater than 0.070515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2589 %
Double Excitation Contribution : 10.7411 %
||T1||/||T2|| : 2.8827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.893404 |
| 1 2 | 3 2 | 74 | | 0.216829 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.108421 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.074401 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.200913 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.188954
Printed all double excitations greater than 0.065547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6511 %
Double Excitation Contribution : 11.3489 %
||T1||/||T2|| : 2.7949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | -0.229150 |
| 1 2 | 3 2 | 74 | | 0.903935 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.251284 |
| 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.082586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.188309
Printed all double excitations greater than 0.067376
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= 0.474102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161311 4.389488
2 0.474224 12.904298
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= 0.474224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161310 4.389476
2 0.474224 12.904299
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.854109855263857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6674 %
Double Excitation Contribution : 12.3326 %
||T1||/||T2|| : 2.6662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.917134 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.264539 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.085814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.187262
Printed all double excitations greater than 0.070236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3904 %
Double Excitation Contribution : 10.6096 %
||T1||/||T2|| : 2.9027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 73 | | 0.894200 |
| 1 2 | 3 2 | 74 | | 0.217086 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.107040 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.074319 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.199097 |
| 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.084273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.189093
Printed all double excitations greater than 0.065145
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162474 4.421148
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162471 4.421050
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 -460.165863522937002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0477 %
Double Excitation Contribution : 11.9523 %
||T1||/||T2|| : 2.7142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.919298 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.258835 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.084766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.187668
Printed all double excitations greater than 0.069144
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.525377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1475168304 4.0141371502
2 0.4584174707 12.4741739240
3 0.5055945760 13.7579282618
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.180817296951773
@@ 2 2 -459.869916656673581
@@ 2 3 -459.822739551387144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2138 %
Double Excitation Contribution (+/-): 0.1822 % / 2.6039 %
||T1||/||T2|| : 5.9069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.961327 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.118221 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.043175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197194
Printed all double excitations greater than 0.033384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4559 %
Double Excitation Contribution (+/-): 0.7021 % / 3.8420 %
||T1||/||T2|| : 4.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.200342 |
| 1 2 | 2 2 | 73 | | 0.873574 |
| 1 2 | 3 2 | 74 | | 0.354861 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.119282 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.064243 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.107829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195403
Printed all double excitations greater than 0.042634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.9122 %
Double Excitation Contribution (+/-): 0.8554 % / 47.2324 %
||T1||/||T2|| : 1.0390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.219058 |
| 1 2 | 2 2 | 73 | | -0.505657 |
| 1 2 | 3 2 | 74 | | 0.262682 |
| 1 2 | 4 2 | 75 | | -0.160410 |
| 1 2 | 6 2 | 77 | | 0.319492 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.646913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.144100
Printed all double excitations greater than 0.138691
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= 0.505595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147580 4.015865
2 0.458472 12.475649
3 0.506074 13.770984
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= 0.506074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147580 4.015853
2 0.458472 12.475667
3 0.506066 13.770752
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.822268289851706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2209 %
Double Excitation Contribution (+/-): 0.1819 % / 2.5971 %
||T1||/||T2|| : 5.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.961376 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.117993 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.043138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197201
Printed all double excitations greater than 0.033341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5012 %
Double Excitation Contribution (+/-): 0.6965 % / 3.8023 %
||T1||/||T2|| : 4.6074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.199684 |
| 1 2 | 2 2 | 73 | | 0.873965 |
| 1 2 | 3 2 | 74 | | 0.354767 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.118158 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.063907 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.107439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195449
Printed all double excitations greater than 0.042421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1240 %
Double Excitation Contribution (+/-): 0.8532 % / 47.0228 %
||T1||/||T2|| : 1.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.218417 |
| 1 2 | 2 2 | 73 | | -0.503223 |
| 1 2 | 3 2 | 74 | | 0.271636 |
| 1 2 | 4 2 | 75 | | -0.160669 |
| 1 2 | 6 2 | 77 | | 0.319271 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.645376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.144394
Printed all double excitations greater than 0.138385
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= 0.458472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147725 4.019803
2 0.458597 12.479062
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= 0.458597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147725 4.019802
2 0.458597 12.479070
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.869736745169121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2375 %
Double Excitation Contribution (+/-): 0.1812 % / 2.5813 %
||T1||/||T2|| : 5.9329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.961492 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.117476 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.043042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6043 %
Double Excitation Contribution (+/-): 0.6838 % / 3.7119 %
||T1||/||T2|| : 4.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | -0.198152 |
| 1 2 | 2 2 | 73 | | 0.874800 |
| 1 2 | 3 2 | 74 | | 0.354639 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.115585 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.063156 |
| 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.106541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195555
Printed all double excitations greater than 0.041932
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148604 4.043723
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148604 4.043713
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.179730409236640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3278 %
Double Excitation Contribution (+/-): 0.1773 % / 2.4949 %
||T1||/||T2|| : 6.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 72 | | 0.962088 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.114657 |
| 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.042478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032694
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20600
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= 0.541066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1610326108 4.3819202422
2 0.4741044589 12.9010385869
3 0.5373955472 14.6232767067
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.167301516603743
@@ 3 2 -459.854229668476307
@@ 3 3 -459.790938580214288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5685 %
Double Excitation Contribution : 12.4315 %
||T1||/||T2|| : 2.6541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.916568 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.266017 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.086078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.187156
Printed all double excitations greater than 0.070517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2590 %
Double Excitation Contribution : 10.7410 %
||T1||/||T2|| : 2.8827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.893387 |
| 1 3 | 3 2 | 82 | | 0.216875 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.108424 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.074399 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084683 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.200909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.188954
Printed all double excitations greater than 0.065547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6517 %
Double Excitation Contribution : 11.3483 %
||T1||/||T2|| : 2.7950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.229265 |
| 1 3 | 3 2 | 82 | | 0.903908 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.251268 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.082583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.188310
Printed all double excitations greater than 0.067375
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= 0.537396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161047 4.382309
2 0.474102 12.900983
3 0.537405 14.623526
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.790929400508617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5691 %
Double Excitation Contribution : 12.4309 %
||T1||/||T2|| : 2.6541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.916575 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.266008 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.086075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.187157
Printed all double excitations greater than 0.070515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2589 %
Double Excitation Contribution : 10.7411 %
||T1||/||T2|| : 2.8827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.893404 |
| 1 3 | 3 2 | 82 | | 0.216829 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.108421 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.074401 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084684 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.200913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.188954
Printed all double excitations greater than 0.065547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6511 %
Double Excitation Contribution : 11.3489 %
||T1||/||T2|| : 2.7949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | -0.229150 |
| 1 3 | 3 2 | 82 | | 0.903935 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.251284 |
| 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.082586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.188309
Printed all double excitations greater than 0.067376
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= 0.474102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161311 4.389488
2 0.474224 12.904298
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= 0.474224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161310 4.389476
2 0.474224 12.904299
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.854109855263857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6674 %
Double Excitation Contribution : 12.3326 %
||T1||/||T2|| : 2.6662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.917134 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.264539 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.085814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.187262
Printed all double excitations greater than 0.070236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3904 %
Double Excitation Contribution : 10.6096 %
||T1||/||T2|| : 2.9027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 81 | | 0.894200 |
| 1 3 | 3 2 | 82 | | 0.217086 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.107040 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.074319 |
| 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.084273 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.199097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.189093
Printed all double excitations greater than 0.065145
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162474 4.421148
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162471 4.421050
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 -460.165863522937002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0477 %
Double Excitation Contribution : 11.9523 %
||T1||/||T2|| : 2.7142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.919298 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.258835 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.084766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.187668
Printed all double excitations greater than 0.069144
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41100
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= 0.525377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1475168304 4.0141371502
2 0.4584174707 12.4741739240
3 0.5055945760 13.7579282618
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.180817296951773
@@ 3 2 -459.869916656673581
@@ 3 3 -459.822739551387201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2138 %
Double Excitation Contribution (+/-): 0.1822 % / 2.6039 %
||T1||/||T2|| : 5.9069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.961327 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.118221 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.043175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197194
Printed all double excitations greater than 0.033384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4559 %
Double Excitation Contribution (+/-): 0.7021 % / 3.8420 %
||T1||/||T2|| : 4.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.200342 |
| 1 3 | 2 2 | 81 | | 0.873574 |
| 1 3 | 3 2 | 82 | | 0.354861 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.119282 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.064243 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.107829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195403
Printed all double excitations greater than 0.042634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.9122 %
Double Excitation Contribution (+/-): 0.8554 % / 47.2324 %
||T1||/||T2|| : 1.0390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.219058 |
| 1 3 | 2 2 | 81 | | -0.505657 |
| 1 3 | 3 2 | 82 | | 0.262682 |
| 1 3 | 4 2 | 83 | | -0.160410 |
| 1 3 | 6 2 | 85 | | 0.319492 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.646913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.144100
Printed all double excitations greater than 0.138691
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= 0.505595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147580 4.015865
2 0.458472 12.475649
3 0.506074 13.770984
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= 0.506074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147580 4.015853
2 0.458472 12.475667
3 0.506066 13.770752
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.822268289851706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2209 %
Double Excitation Contribution (+/-): 0.1819 % / 2.5971 %
||T1||/||T2|| : 5.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.961376 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.117993 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.043138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197201
Printed all double excitations greater than 0.033341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5012 %
Double Excitation Contribution (+/-): 0.6965 % / 3.8023 %
||T1||/||T2|| : 4.6074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.199684 |
| 1 3 | 2 2 | 81 | | 0.873965 |
| 1 3 | 3 2 | 82 | | 0.354767 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.118158 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.063907 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.107439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195449
Printed all double excitations greater than 0.042421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1240 %
Double Excitation Contribution (+/-): 0.8532 % / 47.0228 %
||T1||/||T2|| : 1.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.218417 |
| 1 3 | 2 2 | 81 | | -0.503223 |
| 1 3 | 3 2 | 82 | | 0.271636 |
| 1 3 | 4 2 | 83 | | -0.160669 |
| 1 3 | 6 2 | 85 | | 0.319271 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.645376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.144394
Printed all double excitations greater than 0.138385
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= 0.458472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147725 4.019803
2 0.458597 12.479062
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= 0.458597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147725 4.019802
2 0.458597 12.479070
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.869736745169121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2375 %
Double Excitation Contribution (+/-): 0.1812 % / 2.5813 %
||T1||/||T2|| : 5.9329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.961492 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.117476 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.043042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6043 %
Double Excitation Contribution (+/-): 0.6838 % / 3.7119 %
||T1||/||T2|| : 4.6636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | -0.198152 |
| 1 3 | 2 2 | 81 | | 0.874800 |
| 1 3 | 3 2 | 82 | | 0.354639 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.115585 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.063156 |
| 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.106541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195555
Printed all double excitations greater than 0.041932
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148604 4.043723
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148604 4.043713
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.179730409236640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3278 %
Double Excitation Contribution (+/-): 0.1773 % / 2.4949 %
||T1||/||T2|| : 6.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 80 | | 0.962088 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.114657 |
| 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.042478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032694
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18760
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= 0.645989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5340535682 14.5323368335
2 0.5894044386 16.0385106345
3 0.5902610052 16.0618189957
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.794280559163724
@@ 4 2 -459.738929688755888
@@ 4 3 -459.738073122214132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8685 %
Double Excitation Contribution : 99.1315 %
||T1||/||T2|| : 0.0936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.050228 |
| 2 3 | 2 2 | 52 | | 0.040755 |
| 3 2 | 1 2 | 31 | | -0.050228 |
| 3 2 | 2 2 | 32 | | 0.040755 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.935128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.018639
Printed all double excitations greater than 0.199130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9420 %
Double Excitation Contribution : 6.0580 %
||T1||/||T2|| : 3.9379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.675327 |
| 3 2 | 1 2 | 31 | | 0.675327 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.055196 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057846 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.065681 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.065681 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193847
Printed all double excitations greater than 0.049226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4042 %
Double Excitation Contribution : 5.5958 %
||T1||/||T2|| : 4.1074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.672930 |
| 3 2 | 1 2 | 31 | | 0.672930 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.065312 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.065312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.194324
Printed all double excitations greater than 0.047311
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= 0.590261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537314 14.621056
2 0.589477 16.040481
3 0.590307 16.063067
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.738027262063667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9647 %
Double Excitation Contribution : 99.0353 %
||T1||/||T2|| : 0.0987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.054109 |
| 2 3 | 2 2 | 52 | | 0.041614 |
| 3 2 | 1 2 | 31 | | -0.054109 |
| 3 2 | 2 2 | 32 | | 0.041614 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.933751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.019644
Printed all double excitations greater than 0.199033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9359 %
Double Excitation Contribution : 6.0641 %
||T1||/||T2|| : 3.9358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.675259 |
| 3 2 | 1 2 | 31 | | 0.675259 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.058214 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057712 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.065314 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.065314 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193841
Printed all double excitations greater than 0.049251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4330 %
Double Excitation Contribution : 5.5670 %
||T1||/||T2|| : 4.1186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.673038 |
| 3 2 | 1 2 | 31 | | 0.673038 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.064908 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.064908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.194353
Printed all double excitations greater than 0.047189
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= 0.589477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537358 14.622265
2 0.589477 16.040497
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.738856705520618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9658 %
Double Excitation Contribution : 99.0342 %
||T1||/||T2|| : 0.0988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.054163 |
| 2 3 | 2 2 | 52 | | 0.041605 |
| 3 2 | 1 2 | 31 | | -0.054163 |
| 3 2 | 2 2 | 32 | | 0.041605 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.933746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.019655
Printed all double excitations greater than 0.199032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9353 %
Double Excitation Contribution : 6.0647 %
||T1||/||T2|| : 3.9356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.675257 |
| 3 2 | 1 2 | 31 | | 0.675257 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.058259 |
| 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057712 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.065314 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.065314 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193840
Printed all double excitations greater than 0.049253
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540216 14.700016
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540063 14.695870
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540071 14.696092
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.788262674543148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0633 %
Double Excitation Contribution : 98.9367 %
||T1||/||T2|| : 0.1037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.057804 |
| 2 3 | 2 2 | 52 | | 0.042494 |
| 3 2 | 1 2 | 31 | | -0.057804 |
| 3 2 | 2 2 | 32 | | 0.042494 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.932512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.020623
Printed all double excitations greater than 0.198934
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37460
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= 0.602405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4848817414 13.1943033628
2 0.5707763075 15.5316134008
3 0.5925326036 16.1236323331
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.843452385939372
@@ 4 2 -459.757557819901137
@@ 4 3 -459.735801523793668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2207 %
Double Excitation Contribution (+/-): 0.2692 % / 98.5101 %
||T1||/||T2|| : 0.1112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.054175 |
| 2 3 | 2 2 | 52 | | -0.052498 |
| 3 2 | 1 2 | 31 | | -0.054175 |
| 3 2 | 2 2 | 32 | | 0.052498 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.932825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.022097
Printed all double excitations greater than 0.198776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5769 %
Double Excitation Contribution (+/-): 0.2539 % / 1.1692 %
||T1||/||T2|| : 8.3227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686444 |
| 3 2 | 1 2 | 31 | | 0.686444 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.033374 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.033374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2637 %
Double Excitation Contribution (+/-): 0.2863 % / 1.4500 %
||T1||/||T2|| : 7.5229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.688232 |
| 3 2 | 1 2 | 31 | | 0.688232 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028089 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.034019 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.034019 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026354
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= 0.592533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485466 13.210200
2 0.570767 15.531371
3 0.592524 16.123396
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.735810197920671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2340 %
Double Excitation Contribution (+/-): 0.2698 % / 98.4962 %
||T1||/||T2|| : 0.1118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.054663 |
| 2 3 | 2 2 | 52 | | -0.052611 |
| 3 2 | 1 2 | 31 | | -0.054663 |
| 3 2 | 2 2 | 32 | | 0.052611 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.932592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.022217
Printed all double excitations greater than 0.198762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5769 %
Double Excitation Contribution (+/-): 0.2539 % / 1.1692 %
||T1||/||T2|| : 8.3227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686444 |
| 3 2 | 1 2 | 31 | | 0.686444 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.033374 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.033374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2636 %
Double Excitation Contribution (+/-): 0.2863 % / 1.4501 %
||T1||/||T2|| : 7.5226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | -0.688228 |
| 3 2 | 1 2 | 31 | | 0.688228 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028089 |
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.034021 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.034021 |
| 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026355
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= 0.570767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486732 13.244649
2 0.570794 15.532102
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.757539850188152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2668 %
Double Excitation Contribution (+/-): 0.2709 % / 98.4624 %
||T1||/||T2|| : 0.1133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.055678 |
| 2 3 | 2 2 | 52 | | -0.053076 |
| 3 2 | 1 2 | 31 | | -0.055678 |
| 3 2 | 2 2 | 32 | | 0.053076 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.932098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.022510
Printed all double excitations greater than 0.198729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5802 %
Double Excitation Contribution (+/-): 0.2531 % / 1.1667 %
||T1||/||T2|| : 8.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.686453 |
| 3 2 | 1 2 | 31 | | 0.686453 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.033314 |
| 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.033314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023831
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491326 13.369653
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491087 13.363158
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491099 13.363493
Converged root to diff. -0.000012 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.837234786299518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3921 %
Double Excitation Contribution (+/-): 0.2747 % / 98.3332 %
||T1||/||T2|| : 0.1188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 51 | | 0.059774 |
| 2 3 | 2 2 | 52 | | -0.054403 |
| 3 2 | 1 2 | 31 | | -0.059774 |
| 3 2 | 2 2 | 32 | | 0.054403 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.930320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.023598
Printed all double excitations greater than 0.198603
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0464430404
Total MP2 energy: -460.2975815783
Total CC2 energy: -460.2990179720
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3537426 | 9.62583 | 77637.522 | 97.02 |
| ^1A1 | 2 | 0.5931801 | 16.14125 | 130187.987 | 96.49 |
| ^1A1 | 3 | 0.5964438 | 16.23006 | 130904.286 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1876381 | 5.10589 | 41181.797 | 99.53 |
| ^3A1 | 2 | 0.5441807 | 14.80791 | 119433.863 | 99.30 |
| ^3A1 | 3 | 0.5474215 | 14.89610 | 120145.128 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1767549 | 4.80975 | 38793.226 | 95.24 |
| ^1B1 | 2 | 0.4803872 | 13.07200 | 105432.808 | 95.02 |
| ^1B1 | 3 | 0.5441129 | 14.80607 | 119418.984 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1573804 | 4.28254 | 34541.001 | 98.84 |
| ^3B1 | 2 | 0.4652160 | 12.65917 | 102103.113 | 98.51 |
| ^3B1 | 3 | 0.5271265 | 14.34384 | 115690.895 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1767549 | 4.80975 | 38793.226 | 95.24 |
| ^1B2 | 2 | 0.4803872 | 13.07200 | 105432.808 | 95.02 |
| ^1B2 | 3 | 0.5441129 | 14.80607 | 119418.984 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1573804 | 4.28254 | 34541.001 | 98.84 |
| ^3B2 | 2 | 0.4652160 | 12.65917 | 102103.113 | 98.51 |
| ^3B2 | 3 | 0.5271265 | 14.34384 | 115690.895 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5964430 | 16.23004 | 130904.117 | 96.95 |
| ^1A2 | 2 | 0.5980917 | 16.27490 | 131265.947 | 97.06 |
| ^1A2 | 3 | 0.6544939 | 17.80968 | 143644.799 | 97.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5760586 | 15.67535 | 126430.246 | 99.15 |
| ^3A2 | 2 | 0.6001434 | 16.33073 | 131716.246 | 99.02 |
| ^3A2 | 3 | 0.6275012 | 17.07518 | 137720.584 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9452753913
2 ^1A1 -459.7058378500
3 ^1A1 -459.7025741556
1 ^3A1 -460.1113798984
2 ^3A1 -459.7548372459
3 ^3A1 -459.7515964828
1 ^1B1 -460.1222630285
2 ^1B1 -459.8186307469
3 ^1B1 -459.7549050413
1 ^3B1 -460.1416375905
2 ^3B1 -459.8338019557
3 ^3B1 -459.7718914659
1 ^1B2 -460.1222630285
2 ^1B2 -459.8186307469
3 ^1B2 -459.7549050413
1 ^3B2 -460.1416375905
2 ^3B2 -459.8338019557
3 ^3B2 -459.7718914659
1 ^1A2 -459.7025749231
2 ^1A2 -459.7009263055
3 ^1A2 -459.6445241065
1 ^3A2 -459.7229593777
2 ^3A2 -459.6988745918
3 ^3A2 -459.6715168164
Total SCF energy: -460.0464430404
Total RSTAR energy: -460.2990179720
Total CCSD energy: -460.3182238543
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3518156 | 9.57339 | 77214.599 | 94.50 |
| ^1A1 | 2 | 0.5775228 | 15.71519 | 126751.599 | 68.86 |
| ^1A1 | 3 | 0.5909226 | 16.07982 | 129692.528 | 80.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1878211 | 5.11087 | 41221.968 | 99.36 |
| ^3A1 | 2 | 0.5430285 | 14.77656 | 119180.982 | 98.91 |
| ^3A1 | 3 | 0.5445895 | 14.81903 | 119523.580 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1688666 | 4.59509 | 37061.925 | 90.57 |
| ^1B1 | 2 | 0.4789925 | 13.03405 | 105126.707 | 92.66 |
| ^1B1 | 3 | 0.5410656 | 14.72314 | 118750.167 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1528991 | 4.16060 | 33557.479 | 97.89 |
| ^3B1 | 2 | 0.4634057 | 12.60991 | 101705.790 | 97.85 |
| ^3B1 | 3 | 0.5253770 | 14.29624 | 115306.931 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1688666 | 4.59509 | 37061.925 | 90.57 |
| ^1B2 | 2 | 0.4789925 | 13.03405 | 105126.707 | 92.66 |
| ^1B2 | 3 | 0.5410656 | 14.72314 | 118750.167 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1528991 | 4.16060 | 33557.479 | 97.89 |
| ^3B2 | 2 | 0.4634057 | 12.60991 | 101705.790 | 97.85 |
| ^3B2 | 3 | 0.5253770 | 14.29624 | 115306.931 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5910258 | 16.08263 | 129715.178 | 95.21 |
| ^1A2 | 2 | 0.5922538 | 16.11605 | 129984.678 | 95.50 |
| ^1A2 | 3 | 0.6459886 | 17.57824 | 141778.101 | 47.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5722734 | 15.57235 | 125599.485 | 98.87 |
| ^3A2 | 2 | 0.5922320 | 16.11545 | 129979.889 | 95.93 |
| ^3A2 | 3 | 0.6024046 | 16.39226 | 132212.522 | 64.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9664082506
2 ^1A1 -459.7407010717
3 ^1A1 -459.7273012093
1 ^3A1 -460.1304027480
2 ^3A1 -459.7751953411
3 ^3A1 -459.7736343466
1 ^1B1 -460.1493572994
2 ^1B1 -459.8392313278
3 ^1B1 -459.7771582774
1 ^3B1 -460.1653247280
2 ^3B1 -459.8548181731
3 ^3B1 -459.7928468163
1 ^1B2 -460.1493572994
2 ^1B2 -459.8392313278
3 ^1B2 -459.7771582774
1 ^3B2 -460.1653247280
2 ^3B2 -459.8548181731
3 ^3B2 -459.7928468163
1 ^1A2 -459.7271980106
2 ^1A2 -459.7259700770
3 ^1A2 -459.6722352906
1 ^3A2 -459.7459504899
2 ^3A2 -459.7259918968
3 ^3A2 -459.7158192723
Total SCF energy: -460.0464430404
Total RSTAR energy: -460.3182238543
Total CC3 energy: -460.3283341274
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3473293 | 9.45131 | 76229.959 | 93.39 |
| ^1A1 | 2 | 0.5340650 | 14.53265 | 117213.729 | 38.80 |
| ^1A1 | 3 | 0.5826517 | 15.85476 | 127877.277 | 86.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1893864 | 5.15347 | 41565.508 | 99.28 |
| ^3A1 | 2 | 0.5415184 | 14.73547 | 118849.555 | 98.53 |
| ^3A1 | 3 | 0.5434508 | 14.78805 | 119273.655 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1624706 | 4.42105 | 35658.176 | 88.05 |
| ^1B1 | 2 | 0.4742243 | 12.90430 | 104080.196 | 89.39 |
| ^1B1 | 3 | 0.5374047 | 14.62353 | 117946.703 | 88.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1486037 | 4.04371 | 32614.746 | 97.33 |
| ^3B1 | 2 | 0.4585974 | 12.47907 | 100650.490 | 95.60 |
| ^3B1 | 3 | 0.5060658 | 13.77075 | 111068.612 | 52.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1624706 | 4.42105 | 35658.176 | 88.05 |
| ^1B2 | 2 | 0.4742243 | 12.90430 | 104080.196 | 89.39 |
| ^1B2 | 3 | 0.5374047 | 14.62353 | 117946.703 | 88.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1486037 | 4.04371 | 32614.746 | 97.33 |
| ^3B2 | 2 | 0.4585974 | 12.47907 | 100650.490 | 95.60 |
| ^3B2 | 3 | 0.5060658 | 13.77075 | 111068.612 | 52.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5400715 | 14.69609 | 118531.982 | 1.06 |
| ^1A2 | 2 | 0.5894774 | 16.04050 | 129375.339 | 93.94 |
| ^1A2 | 3 | 0.5903069 | 16.06307 | 129557.380 | 94.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4910993 | 13.36349 | 107783.846 | 1.39 |
| ^3A2 | 2 | 0.5707943 | 15.53210 | 125274.862 | 98.58 |
| ^3A2 | 3 | 0.5925239 | 16.12340 | 130043.970 | 98.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9810048753
2 ^1A1 -459.7942690779
3 ^1A1 -459.7456823776
1 ^3A1 -460.1389477349
2 ^3A1 -459.7868157053
3 ^3A1 -459.7848833644
1 ^1B1 -460.1658635229
2 ^1B1 -459.8541098553
3 ^1B1 -459.7909294005
1 ^3B1 -460.1797304092
2 ^3B1 -459.8697367452
3 ^3B1 -459.8222682899
1 ^1B2 -460.1658635229
2 ^1B2 -459.8541098553
3 ^1B2 -459.7909294005
1 ^3B2 -460.1797304092
2 ^3B2 -459.8697367452
3 ^3B2 -459.8222682899
1 ^1A2 -459.7882626745
2 ^1A2 -459.7388567055
3 ^1A2 -459.7380272621
1 ^3A2 -459.8372347863
2 ^3A2 -459.7575398502
3 ^3A2 -459.7358101979
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6450.282 1632.418
Date and time (Linux) : Thu Jan 16 10:32:36 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 47 minutes 31 seconds
Total wall time used in DALTON: 27 minutes 13 seconds
Date and time (Linux) : Thu Jan 16 10:32:36 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink