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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:22:19 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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
----------------------------
9 : 0.00000000 0.00000000 0.77045339 Isotope 1
5 : 0.00000000 0.00000000 -1.32954661 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3295466052
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7704533948
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.607659 0.000000 1.000000 0.000000
IC 8.607659 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58712.72 MHz ( 1.958445 cm-1)
@ Nuclear repulsion energy : 21.428571428571 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.28634753 0.72782277 2.42775544
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.385885 -7.715483 -1.764054 -0.793330 -0.377956
-0.148392
Huckel EWMO eigenvalues for symmetry : 2
-0.784747 -0.255153
Huckel EWMO eigenvalues for symmetry : 3
-0.784747 -0.255153
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:22:19 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.873441232 2.20D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996950
@ MULPOP B 0.36; F -0.36;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.113128767 5.01D-01 -2.40D-01 5 1 1 0
Virial theorem: -V/T = 1.992923
@ MULPOP B -0.01; F 0.01;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.127593816 1.34D-01 -1.45D-02 5 1 1 0
Virial theorem: -V/T = 1.997309
@ MULPOP B -0.05; F 0.05;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.129048356 6.00D-02 -1.45D-03 5 1 1 0
Virial theorem: -V/T = 1.995626
@ MULPOP B -0.04; F 0.04;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.129242255 1.30D-02 -1.94D-04 5 1 1 0
Virial theorem: -V/T = 1.996365
@ MULPOP B -0.05; F 0.05;
-----------------------------------------------------------------------------
@ 6 -124.129257259 2.01D-03 -1.50D-05 5 1 1 0
Virial theorem: -V/T = 1.996245
@ MULPOP B -0.05; F 0.05;
-----------------------------------------------------------------------------
@ 7 -124.129257547 1.59D-04 -2.88D-07 5 1 1 0
Virial theorem: -V/T = 1.996262
@ MULPOP B -0.05; F 0.05;
-----------------------------------------------------------------------------
@ 8 -124.129257549 2.18D-05 -2.13D-09 5 1 1 0
Virial theorem: -V/T = 1.996261
@ MULPOP B -0.05; F 0.05;
-----------------------------------------------------------------------------
@ 9 -124.129257549 3.16D-06 -5.83D-11 5 1 1 0
Virial theorem: -V/T = 1.996261
@ MULPOP B -0.05; F 0.05;
-----------------------------------------------------------------------------
@ 10 -124.129257549 8.08D-07 -2.13D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.129257549280 8.08D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.41363363 -7.67103830 -1.78715743 -0.91822038 -0.38570485
0.16514908 0.23139466 0.54186336 0.54209996 0.75807665
0.87677982 0.99299687 1.28199584 1.74964593 1.92280027
2.04441145 2.12753274 2.36328891 2.66400560 3.29476201
3.45807589 3.68686048 4.74131265 6.42984959 7.43015699
2 B1 -0.80875704 0.11096971 0.32872495 0.68295245 0.96328021
1.20169878 1.91712774 1.99159663 2.24521547 2.46687886
3.32845870 4.54647364 7.27523346 7.55897908 9.05995411
9.75293182
3 B2 -0.80875704 0.11096971 0.32872495 0.68295245 0.96328021
1.20169878 1.91712774 1.99159663 2.24521547 2.46687886
3.32845870 4.54647364 7.27523346 7.55897908 9.05995411
9.75293182
4 A2 0.54186336 1.74964593 2.04441145 2.66400560 7.43015699
8.92105615
E(LUMO) : 0.11096971 au (symmetry 3)
- E(HOMO) : -0.38570485 au (symmetry 1)
------------------------------------------
gap : 0.49667457 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.378 0.076
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.129257549280
@ Nuclear repulsion: 21.428571428571
@ Electronic energy: -145.557828977851
@ Final gradient norm: 0.000000807921
Date and time (Linux) : Wed Oct 9 16:22:19 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0015 0.9989 -0.0370 -0.0271 0.0014 0.0043 0.0597
2 B :s 0.0056 0.0034 0.2490 0.3978 0.7403 -0.0676 -0.1296
3 B :s 0.0000 0.0055 -0.0086 0.0013 -0.0298 -0.6246 -0.8265
4 B :s -0.0027 -0.0062 -0.0811 -0.1630 0.2547 2.9210 3.5272
5 B :pz -0.0001 0.0212 0.3149 0.4535 -0.5946 0.3407 0.0754
6 B :pz 0.0042 -0.0110 -0.1050 -0.1407 0.0733 -0.5543 0.9366
7 B :pz 0.0002 -0.0072 -0.1094 -0.1756 0.1146 0.9839 -1.0243
8 B :dxx -0.0001 -0.0010 -0.0126 -0.0132 0.0069 -0.0761 -0.1319
9 B :dyy -0.0001 -0.0010 -0.0126 -0.0132 0.0069 -0.0761 -0.1319
10 B :dzz 0.0001 0.0028 0.0196 0.0208 -0.0166 -0.1060 -0.0642
11 B :dxx 0.0001 0.0010 -0.0126 -0.0110 -0.0046 -0.4676 -0.6753
12 B :dyy 0.0001 0.0010 -0.0126 -0.0110 -0.0046 -0.4676 -0.6753
13 B :dzz 0.0010 0.0019 0.0056 0.0111 -0.0300 -0.4228 -0.6382
14 B :fxxz -0.0002 -0.0002 -0.0010 0.0010 0.0010 0.0458 -0.0622
15 B :fyyz -0.0002 -0.0002 -0.0010 0.0010 0.0010 0.0458 -0.0622
16 B :fzzz -0.0001 0.0010 0.0071 0.0075 -0.0024 0.0448 -0.0442
17 F :s 0.9945 -0.0005 -0.0067 -0.0011 -0.0051 -0.0202 0.0002
18 F :s -0.0184 0.0046 0.9202 -0.2552 -0.1260 -0.2647 0.0736
19 F :s 0.0074 -0.0020 -0.0005 -0.0011 0.0016 0.0833 -0.0347
20 F :s -0.0058 -0.0032 -0.1373 -0.2235 0.0008 -0.7081 0.0146
21 F :pz -0.0024 -0.0079 -0.1573 -0.9091 0.1584 -0.0834 -0.1048
22 F :pz 0.0012 0.0114 0.0222 0.0365 -0.0102 0.0543 0.1157
23 F :pz 0.0026 0.0029 0.0553 0.1058 -0.0142 -0.0999 0.1662
27 F :dxx 0.0031 -0.0011 0.0008 -0.0025 0.0028 0.0603 -0.0232
28 F :dyy 0.0031 -0.0011 0.0008 -0.0025 0.0028 0.0603 -0.0232
29 F :dzz 0.0029 -0.0018 0.0107 0.0141 -0.0004 0.0806 -0.0463
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 0.1700 -0.0981 0.3913 -0.1843 0.1408 -0.0000
2 B :s 0.0000 0.7531 -1.0118 2.1215 -1.1346 0.9647 -0.0000
3 B :s 0.0000 -0.4469 1.9700 0.1551 0.7176 -0.1837 0.0000
4 B :s 0.0000 1.1778 -3.8910 -0.9832 -1.4309 0.2134 -0.0000
5 B :pz 0.0000 0.1952 -0.0297 0.4325 2.0015 2.5432 0.0000
6 B :pz 0.0000 -1.4197 3.2178 0.8557 -4.4449 -2.9465 -0.0000
7 B :pz 0.0000 0.6880 -0.1411 -1.0055 -0.3548 -0.1682 -0.0000
8 B :dxx 0.0245 -0.0601 0.2526 0.0321 0.0888 0.0895 -0.1414
9 B :dyy -0.0245 -0.0601 0.2526 0.0321 0.0888 0.0895 0.1414
10 B :dzz 0.0000 -0.0693 0.3702 0.0008 -0.0325 -0.2835 0.0000
11 B :dxx -0.5104 -0.6245 1.0951 -0.1528 0.7665 -0.2827 0.1343
12 B :dyy 0.5104 -0.6245 1.0951 -0.1528 0.7665 -0.2827 -0.1343
13 B :dzz 0.0000 0.2278 2.3799 -0.2685 -0.1439 0.3759 -0.0000
14 B :fxxz -0.0163 0.0969 -0.1378 0.0003 0.3502 0.2777 -0.3726
15 B :fyyz 0.0163 0.0969 -0.1378 0.0003 0.3502 0.2777 0.3726
16 B :fzzz -0.0000 0.1449 -0.0478 -0.0371 0.2416 0.2275 0.0000
17 F :s 0.0000 0.0039 0.0372 0.0262 0.0583 -0.0060 -0.0000
18 F :s 0.0000 0.1145 -0.1070 -0.2994 0.3045 -0.1376 -0.0000
19 F :s 0.0000 0.0201 -0.0157 -0.4032 0.2732 0.2870 -0.0000
20 F :s -0.0000 -0.8073 -3.7006 1.3264 -0.0175 -2.0893 0.0000
21 F :pz -0.0000 -0.2842 -0.1409 0.0855 0.0577 0.6637 -0.0000
22 F :pz 0.0000 -0.0798 0.2083 -0.5853 -1.1811 0.1380 0.0000
23 F :pz 0.0000 0.1085 1.0062 1.5604 1.1679 -0.5990 0.0000
24 F :dxx -0.0037 0.0011 -0.0047 -0.0453 0.0141 0.0240 -0.0053
25 F :dyy 0.0037 0.0011 -0.0047 -0.0453 0.0141 0.0240 0.0053
26 F :dzz 0.0000 0.0004 -0.0061 -0.0279 0.0240 0.0237 0.0000
27 F :dxx -0.0097 0.0063 0.0259 -0.2885 0.1893 0.1553 -0.1883
28 F :dyy 0.0097 0.0063 0.0259 -0.2885 0.1893 0.1553 0.1883
29 F :dzz 0.0000 0.0615 -0.0976 -0.3051 0.3394 0.4168 -0.0000
30 F :fxxz 0.0006 0.0114 -0.0119 0.0367 0.0801 -0.0008 -0.0026
31 F :fyyz -0.0006 0.0114 -0.0119 0.0367 0.0801 -0.0008 0.0026
32 F :fzzz 0.0000 0.0010 -0.0002 0.0427 0.0600 -0.0202 -0.0000
Orbital 15
1 B :s 0.2943
2 B :s 0.4437
3 B :s -4.1560
4 B :s 3.2385
5 B :pz 1.7596
6 B :pz -8.3738
7 B :pz -0.4809
8 B :dxx -0.4853
9 B :dyy -0.4853
10 B :dzz -0.8993
11 B :dxx -1.2002
12 B :dyy -1.2002
13 B :dzz -2.8261
14 B :fxxz 0.2712
15 B :fyyz 0.2712
16 B :fzzz 0.1279
17 F :s -0.3436
18 F :s -1.4708
19 F :s -0.9173
20 F :s 13.6524
21 F :pz 0.1435
22 F :pz -0.6454
23 F :pz -3.2417
24 F :dxx -0.0436
25 F :dyy -0.0436
26 F :dzz -0.0645
27 F :dxx -0.7384
28 F :dyy -0.7384
29 F :dzz -0.6052
30 F :fxxz 0.0409
31 F :fyyz 0.0409
32 F :fzzz 0.0189
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.3184 -0.6394 -0.3137 0.0613 -0.9199 -4.5603 0.0000
2 B :px 0.1033 0.4624 -1.8298 0.6444 0.8859 7.2842 -0.0000
3 B :px 0.0914 -0.7612 1.2384 0.0080 -0.3465 0.7617 -0.0000
4 B :dxz -0.0418 0.0100 -0.0259 -0.0507 -0.1458 0.0356 0.0000
5 B :dxz -0.0183 -0.0108 0.1035 1.4626 -0.8253 0.5065 -0.0000
6 B :fxxx -0.0010 -0.0370 0.1139 -0.0312 -0.0913 -0.4905 -0.2040
7 B :fxyy -0.0010 -0.0370 0.1139 -0.0312 -0.0913 -0.4905 0.6121
8 B :fxzz -0.0137 -0.0341 0.1208 0.0312 -0.2126 -0.4403 0.0000
9 F :px -0.9155 0.3217 0.1748 -0.3034 -0.2022 0.1200 0.0000
10 F :px -0.0076 -0.0588 -0.0091 -0.1880 -1.1151 0.3178 -0.0000
11 F :px 0.0249 0.1669 0.1190 -0.6855 2.2994 -1.1194 0.0000
12 F :dxz 0.0063 0.0023 0.0079 -0.0125 0.0233 -0.0071 -0.0000
13 F :dxz 0.0214 0.0036 0.0251 0.0387 -0.0281 0.0942 0.0000
14 F :fxxx 0.0005 0.0049 0.0004 0.0126 0.0760 -0.0157 -0.0015
15 F :fxyy 0.0005 0.0049 0.0004 0.0126 0.0760 -0.0157 0.0044
16 F :fxzz -0.0032 0.0048 0.0012 0.0122 0.0795 -0.0329 0.0000
Orbital 8 9 10 11
1 B :px -0.3875 -0.4417 -0.2717 0.7632
2 B :px 0.3850 0.8602 5.5946 -0.2381
3 B :px -0.0413 0.1762 -0.6167 -0.0437
4 B :dxz 0.9403 0.0052 -0.0309 0.9784
5 B :dxz -0.9246 0.6155 0.2163 0.5852
6 B :fxxx -0.0615 -0.2093 -0.8631 -0.0023
7 B :fxyy -0.0615 -0.2093 -0.8631 -0.0023
8 B :fxzz -0.2037 0.8124 -0.7712 0.6775
9 F :px -0.3551 0.0278 0.1072 -1.3388
10 F :px -0.0064 -0.9232 0.0269 1.6134
11 F :px 0.9562 -0.6054 -0.4094 -1.1849
12 F :dxz -0.0126 -0.0356 -0.0001 -0.0082
13 F :dxz -0.3969 0.0073 0.0750 1.4180
14 F :fxxx -0.0030 0.0538 0.0037 -0.1330
15 F :fxyy -0.0030 0.0538 0.0037 -0.1330
16 F :fxzz -0.0078 0.0236 0.0045 -0.1449
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.3184 -0.6394 -0.3137 0.0613 -0.9199 -4.5603 0.0000
2 B :py 0.1033 0.4624 -1.8298 0.6444 0.8859 7.2842 -0.0000
3 B :py 0.0914 -0.7612 1.2384 0.0080 -0.3465 0.7617 0.0000
4 B :dyz -0.0418 0.0100 -0.0259 -0.0507 -0.1458 0.0356 0.0000
5 B :dyz -0.0183 -0.0108 0.1035 1.4626 -0.8253 0.5065 -0.0000
6 B :fxxy -0.0010 -0.0370 0.1139 -0.0312 -0.0913 -0.4905 0.6121
7 B :fyyy -0.0010 -0.0370 0.1139 -0.0312 -0.0913 -0.4905 -0.2040
8 B :fyzz -0.0137 -0.0341 0.1208 0.0312 -0.2126 -0.4403 0.0000
9 F :py -0.9155 0.3217 0.1748 -0.3034 -0.2022 0.1200 0.0000
10 F :py -0.0076 -0.0588 -0.0091 -0.1880 -1.1151 0.3178 -0.0000
11 F :py 0.0249 0.1669 0.1190 -0.6855 2.2994 -1.1194 0.0000
12 F :dyz 0.0063 0.0023 0.0079 -0.0125 0.0233 -0.0071 -0.0000
13 F :dyz 0.0214 0.0036 0.0251 0.0387 -0.0281 0.0942 -0.0000
14 F :fxxy 0.0005 0.0049 0.0004 0.0126 0.0760 -0.0157 0.0044
15 F :fyyy 0.0005 0.0049 0.0004 0.0126 0.0760 -0.0157 -0.0015
16 F :fyzz -0.0032 0.0048 0.0012 0.0122 0.0795 -0.0329 0.0000
Orbital 8 9 10 11
1 B :py -0.3875 -0.4417 -0.2717 0.7632
2 B :py 0.3850 0.8602 5.5946 -0.2381
3 B :py -0.0413 0.1762 -0.6167 -0.0437
4 B :dyz 0.9403 0.0052 -0.0309 0.9784
5 B :dyz -0.9246 0.6155 0.2163 0.5852
6 B :fxxy -0.0615 -0.2093 -0.8631 -0.0023
7 B :fyyy -0.0615 -0.2093 -0.8631 -0.0023
8 B :fyzz -0.2037 0.8124 -0.7712 0.6775
9 F :py -0.3551 0.0278 0.1072 -1.3388
10 F :py -0.0064 -0.9232 0.0269 1.6134
11 F :py 0.9562 -0.6054 -0.4094 -1.1849
12 F :dyz -0.0126 -0.0356 -0.0001 -0.0082
13 F :dyz -0.3969 0.0073 0.0750 1.4180
14 F :fxxy -0.0030 0.0538 0.0037 -0.1330
15 F :fyyy -0.0030 0.0538 0.0037 -0.1330
16 F :fyzz -0.0078 0.0236 0.0045 -0.1449
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0491 0.2829 1.1353 0.2729 0.1465 0.0652
2 B :dxy -1.0209 -0.2686 -0.5870 0.0836 -0.0283 0.0713
3 B :fxyz -0.0327 0.7451 -0.3180 0.7541 0.1902 0.1803
4 F :dxy -0.0074 0.0106 -0.0021 0.0082 -0.1482 1.1669
5 F :dxy -0.0193 0.3766 0.0466 -1.0702 -0.0314 -0.6949
6 F :fxyz 0.0012 0.0051 -0.0144 -0.0050 1.0123 0.1646
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:22:19 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4136
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6710
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.4475723290793923
Iter. 1: Coupled cluster CC2 energy : -124.4474187541172796
Iter. 2: Coupled cluster CC2 energy : -124.4506347761551268
Iter. 3: Coupled cluster CC2 energy : -124.4514842653844511
Iter. 4: Coupled cluster CC2 energy : -124.4513903518185884
Iter. 5: Coupled cluster CC2 energy : -124.4513897757655059
Iter. 6: Coupled cluster CC2 energy : -124.4513955518627739
Iter. 7: Coupled cluster CC2 energy : -124.4513956947998423
Iter. 8: Coupled cluster CC2 energy : -124.4513955865957655
Iter. 9: Coupled cluster CC2 energy : -124.4513955943783969
CC2 energy converged to within 0.10D-07 is -124.451395594378
Final 2-norm of the CC vector function: 8.52102118D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1292575493
Total MP2 energy: -124.4475723291
Total CC2 energy: -124.4513955944
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3400568491 9.2534175751
2 0.4071885237 11.0801633647
3 0.5358832010 14.5821236735
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.111338745241198
@@ 1 2 -124.044207070663305
@@ 1 3 -123.915512393401286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3341 %
Double Excitation Contribution : 2.6659 %
||T1||/||T2|| : 6.0424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.964380 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072431 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062405 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.038870 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.040540 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.037972 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.037972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.032655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7506 %
Double Excitation Contribution : 2.2494 %
||T1||/||T2|| : 6.5922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.965548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.040955 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.081769 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.046933 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.046931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197738
Printed all double excitations greater than 0.029996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3162 %
Double Excitation Contribution : 4.6838 %
||T1||/||T2|| : 4.5111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.635976 |
| 2 2 | 2 1 | 83 | | -0.256803 |
| 3 3 | 1 1 | 97 | | 0.635946 |
| 3 3 | 2 1 | 98 | | 0.256839 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.061774 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.054408 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.061769 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.054411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043284
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3047064875 8.2914853020
2 0.3519058256 9.5758446255
3 0.5016852197 13.6515492653
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.146689106900382
@@ 1 2 -124.099489768800510
@@ 1 3 -123.949710374694618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4482 %
Double Excitation Contribution (+/-): 0.1250 % / 0.4268 %
||T1||/||T2|| : 13.4249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.960618 |
| 1 1 | 4 3 | 58 | | -0.234874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.028427 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.026257 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.016812 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.016812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6811 %
Double Excitation Contribution (+/-): 0.0494 % / 0.2694 %
||T1||/||T2|| : 17.6807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.980316 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.024407 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.013376 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.016027 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.013343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199681
Printed all double excitations greater than 0.011294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5907 %
Double Excitation Contribution (+/-): 0.6610 % / 0.7483 %
||T1||/||T2|| : 8.3641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.629545 |
| 2 2 | 2 1 | 83 | | 0.277498 |
| 3 3 | 1 1 | 97 | | 0.629265 |
| 3 3 | 2 1 | 98 | | 0.277379 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.043665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023743
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2571918981 6.9985475541
2 0.4300667706 11.7027121300
3 0.6262757337 17.0418296116
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.194203696306545
@@ 2 2 -124.021328823806073
@@ 2 3 -123.825119860660934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1775 %
Double Excitation Contribution : 2.8225 %
||T1||/||T2|| : 5.8676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.950724 |
| 2 1 | 2 3 | 32 | | 0.234787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058732 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.040708 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.044637 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062426 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.036079 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.044637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0157 %
Double Excitation Contribution : 2.9843 %
||T1||/||T2|| : 5.7016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.238443 |
| 2 1 | 2 3 | 32 | | 0.945311 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.063178 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104548 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.035029 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.041926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196993
Printed all double excitations greater than 0.034550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3564 %
Double Excitation Contribution : 5.6436 %
||T1||/||T2|| : 4.0889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.266872 |
| 2 1 | 1 2 | 16 | | 0.866564 |
| 2 1 | 2 2 | 17 | | 0.319263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.083572 |
| 1 1 2 1 | 17 22 1 1 | 62 22 | 1700 | -0.053419 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.074345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194274
Printed all double excitations greater than 0.047513
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1488657965 4.0508443850
2 0.4057649913 11.0414270773
3 0.6055292225 16.4772883229
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.302529797852941
@@ 2 2 -124.045630603076845
@@ 2 3 -123.845866371913104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7050 %
Double Excitation Contribution (+/-): 0.0605 % / 0.2345 %
||T1||/||T2|| : 18.3841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.890855 |
| 2 1 | 2 3 | 32 | | 0.445665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.014572 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.016341 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.010877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199705
Printed all double excitations greater than 0.010863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5033 %
Double Excitation Contribution (+/-): 0.0792 % / 0.4175 %
||T1||/||T2|| : 14.1540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.441145 |
| 2 1 | 2 3 | 32 | | 0.887634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.016296 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.014153 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016656 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.024326 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.024883 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.018751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1054 %
Double Excitation Contribution (+/-): 0.6084 % / 1.2862 %
||T1||/||T2|| : 7.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.892992 |
| 2 1 | 2 2 | 17 | | 0.389221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.035337 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.033159 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.037593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027529
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2571918981 6.9985475541
2 0.4300667706 11.7027121300
3 0.6262757337 17.0418296116
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.194203696306545
@@ 3 2 -124.021328823806044
@@ 3 3 -123.825119860660934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1775 %
Double Excitation Contribution : 2.8225 %
||T1||/||T2|| : 5.8676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.950724 |
| 3 1 | 2 3 | 32 | | 0.234787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058732 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.040708 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.044637 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062426 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.036079 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.044637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0157 %
Double Excitation Contribution : 2.9843 %
||T1||/||T2|| : 5.7016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.238443 |
| 3 1 | 2 3 | 32 | | 0.945311 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.063178 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104548 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.035029 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.041926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196993
Printed all double excitations greater than 0.034550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3564 %
Double Excitation Contribution : 5.6436 %
||T1||/||T2|| : 4.0889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.266872 |
| 3 1 | 1 2 | 16 | | 0.866564 |
| 3 1 | 2 2 | 17 | | 0.319263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.074345 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.083572 |
| 1 1 3 1 | 11 22 1 1 | 62 22 | 1700 | -0.053419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194274
Printed all double excitations greater than 0.047513
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1488657965 4.0508443850
2 0.4057649913 11.0414270773
3 0.6055292225 16.4772883229
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.302529797852955
@@ 3 2 -124.045630603076816
@@ 3 3 -123.845866371913104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7050 %
Double Excitation Contribution (+/-): 0.0605 % / 0.2345 %
||T1||/||T2|| : 18.3841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.890855 |
| 3 1 | 2 3 | 32 | | 0.445665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.014572 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.016341 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.010877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199705
Printed all double excitations greater than 0.010863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5033 %
Double Excitation Contribution (+/-): 0.0792 % / 0.4175 %
||T1||/||T2|| : 14.1540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.441145 |
| 3 1 | 2 3 | 32 | | 0.887634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.016296 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.014153 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016656 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.024326 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.024883 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.018751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1054 %
Double Excitation Contribution (+/-): 0.6084 % / 1.2862 %
||T1||/||T2|| : 7.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.892992 |
| 3 1 | 2 2 | 17 | | 0.389221 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.037593 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.035337 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.033159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027529
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5346941735 14.5497685904
2 0.5358817219 14.5820834263
3 0.6185301367 16.8310611957
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.916701420860093
@@ 4 2 -123.915513872456700
@@ 4 3 -123.832865457660219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0000 %
Double Excitation Contribution : 5.0000 %
||T1||/||T2|| : 4.3589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.633830 |
| 2 3 | 2 1 | 35 | | 0.258394 |
| 3 2 | 1 1 | 19 | | -0.633830 |
| 3 2 | 2 1 | 20 | | -0.258394 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.056146 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.056146 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.056146 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.056146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194936
Printed all double excitations greater than 0.044721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4048 %
Double Excitation Contribution : 5.5952 %
||T1||/||T2|| : 4.1076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.632899 |
| 2 3 | 2 1 | 35 | | 0.255604 |
| 3 2 | 1 1 | 19 | | 0.632899 |
| 3 2 | 2 1 | 20 | | 0.255604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.064619 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.058322 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.064619 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.058322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194324
Printed all double excitations greater than 0.047309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0814 %
Double Excitation Contribution : 5.9186 %
||T1||/||T2|| : 3.9870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.967743 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.175034 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.060723 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.060723 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.060797 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.068839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.193991
Printed all double excitations greater than 0.048656
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5179237417 14.0934219257
2 0.5338134911 14.5258040029
3 0.6028874777 16.4054027915
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.933471852721311
@@ 4 2 -123.917582103274128
@@ 4 3 -123.848508116661250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4795 %
Double Excitation Contribution (+/-): 0.4106 % / 1.1099 %
||T1||/||T2|| : 8.0478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.630483 |
| 2 3 | 2 1 | 35 | | 0.266804 |
| 3 2 | 1 1 | 19 | | 0.630483 |
| 3 2 | 2 1 | 20 | | 0.266804 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.026415 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.026415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2104 %
Double Excitation Contribution (+/-): 0.4477 % / 1.3419 %
||T1||/||T2|| : 7.4080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.644827 |
| 2 3 | 2 1 | 35 | | -0.261649 |
| 3 2 | 1 1 | 19 | | 0.644827 |
| 3 2 | 2 1 | 20 | | 0.261649 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.031742 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.031742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198202
Printed all double excitations greater than 0.026755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5680 %
Double Excitation Contribution (+/-): 0.0675 % / 0.3646 %
||T1||/||T2|| : 15.1815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.981801 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.021284 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.020829 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.019393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199568
Printed all double excitations greater than 0.013145
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4513955943783969
Iter. 1: Coupled cluster CCSD energy : -124.4518281357900662
Iter. 2: Coupled cluster CCSD energy : -124.4594671378787609
Iter. 3: Coupled cluster CCSD energy : -124.4599262385262790
Iter. 4: Coupled cluster CCSD energy : -124.4596393740947349
Iter. 5: Coupled cluster CCSD energy : -124.4596816489325306
Iter. 6: Coupled cluster CCSD energy : -124.4596662648285275
Iter. 7: Coupled cluster CCSD energy : -124.4596666097047546
Iter. 8: Coupled cluster CCSD energy : -124.4596668176394445
Iter. 9: Coupled cluster CCSD energy : -124.4596668446886554
Iter. 10: Coupled cluster CCSD energy : -124.4596667868349016
Iter. 11: Coupled cluster CCSD energy : -124.4596667969966006
Iter. 12: Coupled cluster CCSD energy : -124.4596667960538525
CCSD energy converged to within 0.10D-07 is -124.459666796054
Final 2-norm of the CC vector function: 1.45559964D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1292575493
Total RSTAR energy: -124.4513955944
Total CCSD energy: -124.4596667961
+--------------------------------------------+
! 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: 13665
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 0.3414608486 9.2916223429
2 0.4024650919 10.9516322475
3 0.4686129155 12.7516060899
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.118205947490978
@@ 1 2 -124.057201704127181
@@ 1 3 -123.991053880536469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4470 %
Double Excitation Contribution : 4.5530 %
||T1||/||T2|| : 4.5786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.956343 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.087636 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.078686 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.078071 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.049648 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.050656 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.050656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195394
Printed all double excitations greater than 0.042675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6480 %
Double Excitation Contribution : 6.3520 %
||T1||/||T2|| : 3.8397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.944859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062090 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.112003 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.107937 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.059345 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.107937 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.059345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193544
Printed all double excitations greater than 0.050406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3088 %
Double Excitation Contribution : 68.6912 %
||T1||/||T2|| : 0.6751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.424967 |
| 2 2 | 1 1 | 82 | | 0.230496 |
| 3 3 | 1 1 | 97 | | -0.230496 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.391542 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.412875 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.391542 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.412875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.111909
Printed all double excitations greater than 0.165760
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.3087679345 8.4020028962
2 0.3571983869 9.7198625456
3 0.5018553777 13.6561795008
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.150898861597142
@@ 1 2 -124.102468409135298
@@ 1 3 -123.957811418341720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0534 %
Double Excitation Contribution (+/-): 0.1465 % / 0.8001 %
||T1||/||T2|| : 10.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.961755 |
| 1 1 | 4 3 | 58 | | -0.229749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.037336 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.037944 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023326 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3373 %
Double Excitation Contribution (+/-): 0.0513 % / 0.6114 %
||T1||/||T2|| : 12.2435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.980992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035674 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025643 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.020835 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.018305 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.024498 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.024498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3781 %
Double Excitation Contribution (+/-): 0.6247 % / 0.9972 %
||T1||/||T2|| : 7.7882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.624118 |
| 2 2 | 2 1 | 83 | | 0.284753 |
| 3 3 | 1 1 | 97 | | 0.623938 |
| 3 3 | 2 1 | 98 | | 0.284672 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.034653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025471
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2565285300 6.9804963910
2 0.4266199264 11.6089187277
3 0.6236158560 16.9694506576
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.203138266040256
@@ 2 2 -124.033046869697984
@@ 2 3 -123.836050940033132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8794 %
Double Excitation Contribution : 5.1206 %
||T1||/||T2|| : 4.3045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.938527 |
| 2 1 | 2 3 | 32 | | 0.235497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087104 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.048685 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.059302 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.099256 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.059302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.194812
Printed all double excitations greater than 0.045257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1555 %
Double Excitation Contribution : 7.8445 %
||T1||/||T2|| : 3.4275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.226657 |
| 2 1 | 2 3 | 32 | | 0.921446 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.078229 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.201226 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.060428 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.058506 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.068943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191995
Printed all double excitations greater than 0.056016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.6144 %
Double Excitation Contribution : 46.3856 %
||T1||/||T2|| : 1.0751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.638066 |
| 2 1 | 1 2 | 16 | | 0.278452 |
| 2 1 | 3 3 | 33 | | -0.158681 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.501829 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.378657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.146444
Printed all double excitations greater than 0.136214
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1539898336 4.1902765259
2 0.4079913851 11.1020103349
3 0.6141638301 16.7122479500
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.305676962475303
@@ 2 2 -124.051675410932447
@@ 2 3 -123.845502965907613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4899 %
Double Excitation Contribution (+/-): 0.0646 % / 0.4455 %
||T1||/||T2|| : 13.9654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.890266 |
| 2 1 | 2 3 | 32 | | 0.444516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024350 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.022782 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.021285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9857 %
Double Excitation Contribution (+/-): 0.0942 % / 0.9201 %
||T1||/||T2|| : 9.8790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.437662 |
| 2 1 | 2 3 | 32 | | 0.886742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021961 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.026319 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042200 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.038967 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.034526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0558 %
Double Excitation Contribution (+/-): 0.5078 % / 4.4364 %
||T1||/||T2|| : 4.3847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.501001 |
| 2 1 | 1 2 | 16 | | 0.747883 |
| 2 1 | 2 2 | 17 | | 0.336783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.134652 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.096442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194993
Printed all double excitations greater than 0.044471
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2565285300 6.9804963910
2 0.4266199264 11.6089187277
3 0.6236158560 16.9694506576
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.203138266040270
@@ 3 2 -124.033046869697998
@@ 3 3 -123.836050940033132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8794 %
Double Excitation Contribution : 5.1206 %
||T1||/||T2|| : 4.3045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.938527 |
| 3 1 | 2 3 | 32 | | 0.235497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087104 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.048685 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.059302 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.099256 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.059302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.194812
Printed all double excitations greater than 0.045257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1555 %
Double Excitation Contribution : 7.8445 %
||T1||/||T2|| : 3.4275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.226657 |
| 3 1 | 2 3 | 32 | | 0.921446 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.078229 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.201226 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.060428 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.058506 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.068943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191995
Printed all double excitations greater than 0.056016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.6144 %
Double Excitation Contribution : 46.3856 %
||T1||/||T2|| : 1.0751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.638066 |
| 3 1 | 1 2 | 16 | | 0.278452 |
| 3 1 | 3 3 | 33 | | -0.158681 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.501829 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.378657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.146444
Printed all double excitations greater than 0.136214
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1539898336 4.1902765259
2 0.4079913851 11.1020103349
3 0.6141638301 16.7122479500
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.305676962475303
@@ 3 2 -124.051675410932447
@@ 3 3 -123.845502965907613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4899 %
Double Excitation Contribution (+/-): 0.0646 % / 0.4455 %
||T1||/||T2|| : 13.9654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.890266 |
| 3 1 | 2 3 | 32 | | 0.444516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024350 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.022782 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.021285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9857 %
Double Excitation Contribution (+/-): 0.0942 % / 0.9201 %
||T1||/||T2|| : 9.8790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.437662 |
| 3 1 | 2 3 | 32 | | 0.886742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021961 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.026319 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042200 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.038967 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.034526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0558 %
Double Excitation Contribution (+/-): 0.5078 % / 4.4364 %
||T1||/||T2|| : 4.3847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.501001 |
| 3 1 | 1 2 | 16 | | 0.747883 |
| 3 1 | 2 2 | 17 | | 0.336783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.134652 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.096442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194993
Printed all double excitations greater than 0.044471
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.4686136326 12.7516256019
2 0.5377360655 14.6325426813
3 0.5480095538 14.9120985187
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.991053163484210
@@ 4 2 -123.921930730575482
@@ 4 3 -123.911657242273165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.7699 %
Double Excitation Contribution : 76.2301 %
||T1||/||T2|| : 0.5584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.200827 |
| 3 2 | 1 1 | 19 | | -0.200827 |
| 4 1 | 1 3 | 13 | | -0.370288 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.682298 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.359757 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.359757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.097509
Printed all double excitations greater than 0.174620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1358 %
Double Excitation Contribution : 5.8642 %
||T1||/||T2|| : 4.0066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.625982 |
| 2 3 | 2 1 | 35 | | 0.266270 |
| 3 2 | 1 1 | 19 | | -0.625982 |
| 3 2 | 2 1 | 20 | | -0.266270 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.048552 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.048552 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.048552 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.048552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.194047
Printed all double excitations greater than 0.048432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1450 %
Double Excitation Contribution : 13.8550 %
||T1||/||T2|| : 2.4935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.581198 |
| 2 3 | 2 1 | 35 | | 0.244483 |
| 3 2 | 1 1 | 19 | | 0.581198 |
| 3 2 | 2 1 | 20 | | 0.244483 |
| 4 1 | 1 3 | 13 | | -0.232336 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.232861 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.116215 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.116215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.185629
Printed all double excitations greater than 0.074445
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.4676389915 12.7251042702
2 0.5199112769 14.1475055121
3 0.5481737304 14.9165659914
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.992027804519807
@@ 4 2 -123.939755519105788
@@ 4 3 -123.911493065665965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1474 %
Double Excitation Contribution (+/-): 0.6281 % / 64.2245 %
||T1||/||T2|| : 0.7362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.382678 |
| 2 3 | 2 1 | 35 | | -0.164858 |
| 3 2 | 1 1 | 19 | | 0.382678 |
| 3 2 | 2 1 | 20 | | 0.164858 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.620868 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.332634 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.332634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.118571
Printed all double excitations greater than 0.161062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2875 %
Double Excitation Contribution (+/-): 0.3965 % / 1.3160 %
||T1||/||T2|| : 7.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.625842 |
| 2 3 | 2 1 | 35 | | 0.275736 |
| 3 2 | 1 1 | 19 | | 0.625842 |
| 3 2 | 2 1 | 20 | | 0.275736 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010439 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010439 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.014088 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.008962 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.007432 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | -0.009125 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005850 |
| 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | 0.005315 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | 0.005825 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.013796 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008661 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | 0.005825 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.013796 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008661 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005850 |
| 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | -0.005315 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.007432 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.014088 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | -0.009125 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.008962 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.005496 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | 0.007038 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | -0.009376 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.009785 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.011438 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.023371 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.012927 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.015025 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.011972 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.014951 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.011392 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | 0.006315 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.009813 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.007292 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.008507 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.009785 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.011438 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.018430 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.010921 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.012145 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.011703 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.023371 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.012927 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.015025 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.006718 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.008320 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.007825 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005510 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.006482 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.005509 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.015902 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.006240 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.018430 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.010921 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.009239 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.012145 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.006718 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.009882 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.007307 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006426 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.007963 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.017087 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.017010 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.005898 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.010549 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.017459 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.011949 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.005433 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.006718 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.006956 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.005657 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.007820 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.007116 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.006532 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.015902 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.006240 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.009882 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.007307 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006426 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.006482 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.005509 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.007963 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.017087 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.017010 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.005898 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.010549 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.017459 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.011949 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.005433 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.006718 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.006956 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.005657 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.007820 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.007116 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.006532 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.009878 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.011703 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.008320 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.007825 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005510 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.005496 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | 0.007038 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | -0.009376 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.011972 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.014951 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.011392 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006315 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.009813 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.007292 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.008507 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.009239 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.009878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.005235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9719 %
Double Excitation Contribution (+/-): 0.3923 % / 5.6358 %
||T1||/||T2|| : 3.9483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.624411 |
| 2 3 | 2 1 | 35 | | -0.266787 |
| 3 2 | 1 1 | 19 | | 0.624411 |
| 3 2 | 2 1 | 20 | | 0.266787 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.161697 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.081960 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.081960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.193878
Printed all double excitations greater than 0.049104
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4596667960538525
Iter. 1: Coupled cluster CC3 energy : -124.4701366441049828
Iter. 2: Coupled cluster CC3 energy : -124.4699143116030768
Iter. 3: Coupled cluster CC3 energy : -124.4703481168846793
Iter. 4: Coupled cluster CC3 energy : -124.4704492283149051
Iter. 5: Coupled cluster CC3 energy : -124.4704358124377990
Iter. 6: Coupled cluster CC3 energy : -124.4704359080843261
Iter. 7: Coupled cluster CC3 energy : -124.4704364443579436
Iter. 8: Coupled cluster CC3 energy : -124.4704362800746367
Iter. 9: Coupled cluster CC3 energy : -124.4704362963490496
Iter. 10: Coupled cluster CC3 energy : -124.4704362905888502
CC3 energy converged to within 0.10D-07 is -124.470436290589
Final 2-norm of the CC vector function: 2.72954619D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1292575493
Total RSTAR energy: -124.4596667961
Total CC3 energy: -124.4704362906
+--------------------------------------------+
! 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: 13665
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= 0.468613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3361429296 9.1469144071
2 0.3995008220 10.8709703584
3 0.4407660332 11.9938538753
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.134293360979939
@@ 1 2 -124.070935468632598
@@ 1 3 -124.029670257418559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5770 %
Double Excitation Contribution : 5.4230 %
||T1||/||T2|| : 4.1761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.952675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096497 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.081505 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.079825 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.052652 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.061253 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.061253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194501
Printed all double excitations greater than 0.046575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1799 %
Double Excitation Contribution : 7.8201 %
||T1||/||T2|| : 3.4333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.939479 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063543 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.114813 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.127164 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.063095 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.127164 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.063095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192021
Printed all double excitations greater than 0.055929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.2544 %
Double Excitation Contribution : 77.7456 %
||T1||/||T2|| : 0.5350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.377854 |
| 2 2 | 1 1 | 82 | | 0.176642 |
| 3 3 | 1 1 | 97 | | -0.176642 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.421963 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.437022 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.421963 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.437022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.094349
Printed all double excitations greater than 0.176347
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= 0.440766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336241 9.149585
2 0.399551 10.872341
3 0.441034 12.001150
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= 0.441034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336240 9.149565
2 0.399551 10.872331
3 0.441032 12.001093
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.029404240769864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5870 %
Double Excitation Contribution : 5.4130 %
||T1||/||T2|| : 4.1802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.952715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096381 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.081462 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.079815 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.052621 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.061145 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.061145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194512
Printed all double excitations greater than 0.046532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1895 %
Double Excitation Contribution : 7.8105 %
||T1||/||T2|| : 3.4356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.939491 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063508 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.114767 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.127076 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.063082 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.127076 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.063082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192031
Printed all double excitations greater than 0.055894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3043 %
Double Excitation Contribution : 77.6957 %
||T1||/||T2|| : 0.5358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.378309 |
| 2 2 | 1 1 | 82 | | 0.176812 |
| 3 3 | 1 1 | 97 | | -0.176812 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.421726 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.436975 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.421726 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.436975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.094455
Printed all double excitations greater than 0.176290
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= 0.399551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336381 9.153402
2 0.399623 10.874297
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.070813225062039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6016 %
Double Excitation Contribution : 5.3984 %
||T1||/||T2|| : 4.1862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.952772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096224 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.081398 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.079797 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.052577 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.060977 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.060977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194527
Printed all double excitations greater than 0.046469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2135 %
Double Excitation Contribution : 7.7865 %
||T1||/||T2|| : 3.4413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.939567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063482 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.114721 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.126802 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.063033 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.126802 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.063033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192056
Printed all double excitations greater than 0.055809
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336584 9.158925
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336584 9.158911
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.133852484477273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6225 %
Double Excitation Contribution : 5.3775 %
||T1||/||T2|| : 4.1948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.952865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096025 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.081327 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.079772 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.052524 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.060722 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.060722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194548
Printed all double excitations greater than 0.046379
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.501855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3038019776 8.2668723367
2 0.3560488180 9.6885811851
3 0.5006674579 13.6238545588
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.166634312972946
@@ 1 2 -124.114387472553716
@@ 1 3 -123.969768832671519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8468 %
Double Excitation Contribution (+/-): 0.1880 % / 0.9652 %
||T1||/||T2|| : 9.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.962575 |
| 1 1 | 4 3 | 58 | | -0.224786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039354 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039451 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.028197 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.028197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2320 %
Double Excitation Contribution (+/-): 0.0650 % / 0.7030 %
||T1||/||T2|| : 11.3671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.982029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037493 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025941 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.021565 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.018256 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.026727 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.026727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7014 %
Double Excitation Contribution (+/-): 0.9731 % / 1.3255 %
||T1||/||T2|| : 6.5195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.621063 |
| 2 2 | 2 1 | 83 | | 0.285527 |
| 3 3 | 1 1 | 97 | | 0.620932 |
| 3 3 | 2 1 | 98 | | 0.285468 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.048289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197688
Printed all double excitations greater than 0.030322
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= 0.500667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303805 8.266946
2 0.356050 9.688606
3 0.500664 13.623756
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.969772466843708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8468 %
Double Excitation Contribution (+/-): 0.1880 % / 0.9652 %
||T1||/||T2|| : 9.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.962575 |
| 1 1 | 4 3 | 58 | | -0.224786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039354 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039451 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.028197 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.028197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2320 %
Double Excitation Contribution (+/-): 0.0650 % / 0.7030 %
||T1||/||T2|| : 11.3671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.982028 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037493 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025941 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.021565 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.018256 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.026727 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.026727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7014 %
Double Excitation Contribution (+/-): 0.9731 % / 1.3255 %
||T1||/||T2|| : 6.5195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.621063 |
| 2 2 | 2 1 | 83 | | 0.285527 |
| 3 3 | 1 1 | 97 | | 0.620932 |
| 3 3 | 2 1 | 98 | | 0.285468 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.048289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197688
Printed all double excitations greater than 0.030322
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= 0.356050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304259 8.279319
2 0.356222 9.693289
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= 0.356222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304259 8.279310
2 0.356222 9.693286
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.114214582426882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8582 %
Double Excitation Contribution (+/-): 0.1858 % / 0.9561 %
||T1||/||T2|| : 9.3048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.962521 |
| 1 1 | 4 3 | 58 | | -0.225088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039216 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039393 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.027933 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.027933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2371 %
Double Excitation Contribution (+/-): 0.0642 % / 0.6986 %
||T1||/||T2|| : 11.4053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.981962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037397 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025931 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.021524 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.018247 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.026651 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.026651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017469
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304407 8.283341
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304407 8.283333
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 -124.166029388470818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8613 %
Double Excitation Contribution (+/-): 0.1851 % / 0.9536 %
||T1||/||T2|| : 9.3177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.962528 |
| 1 1 | 4 3 | 58 | | -0.225120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039173 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039361 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.027870 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.027870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021342
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.623616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2537509164 6.9049136806
2 0.4235409772 11.5251362586
3 0.5959963847 16.2178866132
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.216685374160335
@@ 2 2 -124.046895313412747
@@ 2 3 -123.874439905839751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1832 %
Double Excitation Contribution : 5.8168 %
||T1||/||T2|| : 4.0239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.936924 |
| 2 1 | 2 3 | 32 | | 0.227825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.096476 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050563 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.060891 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103595 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194096
Printed all double excitations greater than 0.048236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7532 %
Double Excitation Contribution : 9.2468 %
||T1||/||T2|| : 3.1328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.217746 |
| 2 1 | 2 3 | 32 | | 0.916176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088561 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.219693 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063370 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.068175 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.071408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6371 %
Double Excitation Contribution : 82.3629 %
||T1||/||T2|| : 0.4628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.334386 |
| 2 1 | 1 2 | 16 | | 0.116251 |
| 2 1 | 3 3 | 33 | | -0.197968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.690781 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.492285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.083993
Printed all double excitations greater than 0.181508
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= 0.595996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253822 6.906842
2 0.423605 11.526880
3 0.596380 16.228327
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= 0.596380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253821 6.906818
2 0.423604 11.526859
3 0.596375 16.228187
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.874061385903815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1900 %
Double Excitation Contribution : 5.8100 %
||T1||/||T2|| : 4.0264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.936939 |
| 2 1 | 2 3 | 32 | | 0.227895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.096369 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050523 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.060873 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103561 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194103
Printed all double excitations greater than 0.048208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7639 %
Double Excitation Contribution : 9.2361 %
||T1||/||T2|| : 3.1348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.217820 |
| 2 1 | 2 3 | 32 | | 0.916214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088415 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.219580 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063354 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.068175 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.071392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190540
Printed all double excitations greater than 0.060782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8163 %
Double Excitation Contribution : 82.1837 %
||T1||/||T2|| : 0.4656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.336551 |
| 2 1 | 1 2 | 16 | | 0.117103 |
| 2 1 | 3 3 | 33 | | -0.198132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.689802 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.491957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.084419
Printed all double excitations greater than 0.181310
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= 0.423604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254231 6.917969
2 0.423970 11.536802
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= 0.423970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254230 6.917950
2 0.423969 11.536785
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.046467236751354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2341 %
Double Excitation Contribution : 5.7659 %
||T1||/||T2|| : 4.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.937058 |
| 2 1 | 2 3 | 32 | | 0.228345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095773 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050439 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.060767 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103376 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8575 %
Double Excitation Contribution : 9.1425 %
||T1||/||T2|| : 3.1524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.218301 |
| 2 1 | 2 3 | 32 | | 0.916586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087572 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.218413 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063198 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.067670 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.071294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.190638
Printed all double excitations greater than 0.060473
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254583 6.927544
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254582 6.927527
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.215854331896310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2713 %
Double Excitation Contribution : 5.7287 %
||T1||/||T2|| : 4.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.937183 |
| 2 1 | 2 3 | 32 | | 0.228616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095270 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050380 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.060678 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103217 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194187
Printed all double excitations greater than 0.047869
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.614164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1535853300 4.1792694234
2 0.4052047515 11.0261821778
3 0.5903639929 16.0646214359
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.316850960597222
@@ 2 2 -124.065231539052775
@@ 2 3 -123.880072297639927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3989 %
Double Excitation Contribution (+/-): 0.0775 % / 0.5236 %
||T1||/||T2|| : 12.8588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.892600 |
| 2 1 | 2 3 | 32 | | 0.439059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027286 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023550 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8048 %
Double Excitation Contribution (+/-): 0.1236 % / 1.0716 %
||T1||/||T2|| : 9.0921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.431522 |
| 2 1 | 2 3 | 32 | | 0.888838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021922 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.033028 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045676 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039831 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.035529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.7925 %
Double Excitation Contribution (+/-): 0.8759 % / 56.3316 %
||T1||/||T2|| : 0.8649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.635451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.585025 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.167847 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.381925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.130832
Printed all double excitations greater than 0.151271
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= 0.590364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153613 4.180012
2 0.405255 11.027551
3 0.590694 16.073605
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= 0.590694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153612 4.180002
2 0.405255 11.027538
3 0.590692 16.073535
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.879744718839547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3990 %
Double Excitation Contribution (+/-): 0.0775 % / 0.5235 %
||T1||/||T2|| : 12.8600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.892575 |
| 2 1 | 2 3 | 32 | | 0.439109 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027276 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023549 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8060 %
Double Excitation Contribution (+/-): 0.1233 % / 1.0706 %
||T1||/||T2|| : 9.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.431580 |
| 2 1 | 2 3 | 32 | | 0.888817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021925 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.032986 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045657 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039825 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.035531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.1610 %
Double Excitation Contribution (+/-): 0.8673 % / 55.9717 %
||T1||/||T2|| : 0.8714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.638202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.583035 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.167388 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.380927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.131394
Printed all double excitations greater than 0.150783
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= 0.405255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153881 4.187312
2 0.405636 11.037923
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= 0.405636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153881 4.187302
2 0.405636 11.037911
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 -124.064800513445832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4048 %
Double Excitation Contribution (+/-): 0.0767 % / 0.5185 %
||T1||/||T2|| : 12.9228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.892414 |
| 2 1 | 2 3 | 32 | | 0.439482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027109 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023480 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8191 %
Double Excitation Contribution (+/-): 0.1212 % / 1.0598 %
||T1||/||T2|| : 9.1477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.432083 |
| 2 1 | 2 3 | 32 | | 0.888639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021912 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.032513 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045473 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039773 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.035493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021734
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154181 4.195489
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154181 4.195483
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 -124.316255122309386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4110 %
Double Excitation Contribution (+/-): 0.0759 % / 0.5131 %
||T1||/||T2|| : 12.9915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.892241 |
| 2 1 | 2 3 | 32 | | 0.439884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026928 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023415 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015349
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.623616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2537509164 6.9049136806
2 0.4235409772 11.5251362586
3 0.5959963847 16.2178866132
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.216685374160349
@@ 3 2 -124.046895313412747
@@ 3 3 -123.874439905839751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1832 %
Double Excitation Contribution : 5.8168 %
||T1||/||T2|| : 4.0239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.936924 |
| 3 1 | 2 3 | 32 | | 0.227825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.096476 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050563 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.060891 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103595 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194096
Printed all double excitations greater than 0.048236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7532 %
Double Excitation Contribution : 9.2468 %
||T1||/||T2|| : 3.1328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.217746 |
| 3 1 | 2 3 | 32 | | 0.916176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088561 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.219693 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063370 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.068175 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.071408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6371 %
Double Excitation Contribution : 82.3629 %
||T1||/||T2|| : 0.4628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.334386 |
| 3 1 | 1 2 | 16 | | 0.116251 |
| 3 1 | 3 3 | 33 | | -0.197968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.690781 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.492285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.083993
Printed all double excitations greater than 0.181508
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= 0.595996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253822 6.906842
2 0.423605 11.526880
3 0.596380 16.228327
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= 0.596380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253821 6.906818
2 0.423604 11.526859
3 0.596375 16.228187
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.874061385903815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1900 %
Double Excitation Contribution : 5.8100 %
||T1||/||T2|| : 4.0264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.936939 |
| 3 1 | 2 3 | 32 | | 0.227895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.096369 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050523 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.060873 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103561 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194103
Printed all double excitations greater than 0.048208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7639 %
Double Excitation Contribution : 9.2361 %
||T1||/||T2|| : 3.1348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.217820 |
| 3 1 | 2 3 | 32 | | 0.916214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088415 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.219580 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063354 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.068175 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.071392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190540
Printed all double excitations greater than 0.060782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8163 %
Double Excitation Contribution : 82.1837 %
||T1||/||T2|| : 0.4656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.336551 |
| 3 1 | 1 2 | 16 | | 0.117103 |
| 3 1 | 3 3 | 33 | | -0.198132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.689802 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.491957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.084419
Printed all double excitations greater than 0.181310
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= 0.423604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254231 6.917969
2 0.423970 11.536802
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= 0.423970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254230 6.917950
2 0.423969 11.536785
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.046467236751340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2341 %
Double Excitation Contribution : 5.7659 %
||T1||/||T2|| : 4.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.937058 |
| 3 1 | 2 3 | 32 | | 0.228345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095773 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050439 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.060767 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103376 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8575 %
Double Excitation Contribution : 9.1425 %
||T1||/||T2|| : 3.1524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.218301 |
| 3 1 | 2 3 | 32 | | 0.916586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087572 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.218413 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063198 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.067670 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.071294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.190638
Printed all double excitations greater than 0.060473
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254583 6.927544
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254582 6.927527
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.215854331896324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2713 %
Double Excitation Contribution : 5.7287 %
||T1||/||T2|| : 4.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.937183 |
| 3 1 | 2 3 | 32 | | 0.228616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095270 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050380 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.060678 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103217 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194187
Printed all double excitations greater than 0.047869
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.614164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1535853300 4.1792694234
2 0.4052047515 11.0261821778
3 0.5903639929 16.0646214359
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.316850960597236
@@ 3 2 -124.065231539052760
@@ 3 3 -123.880072297639927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3989 %
Double Excitation Contribution (+/-): 0.0775 % / 0.5236 %
||T1||/||T2|| : 12.8588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.892600 |
| 3 1 | 2 3 | 32 | | 0.439059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027286 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023550 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8048 %
Double Excitation Contribution (+/-): 0.1236 % / 1.0716 %
||T1||/||T2|| : 9.0921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.431522 |
| 3 1 | 2 3 | 32 | | 0.888838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021922 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.033028 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045676 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039831 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.035529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.7925 %
Double Excitation Contribution (+/-): 0.8759 % / 56.3316 %
||T1||/||T2|| : 0.8649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.635451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.585025 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.167847 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.381925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.130832
Printed all double excitations greater than 0.151271
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= 0.590364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153613 4.180012
2 0.405255 11.027551
3 0.590694 16.073605
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= 0.590694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153612 4.180002
2 0.405255 11.027538
3 0.590692 16.073535
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.879744718839547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3990 %
Double Excitation Contribution (+/-): 0.0775 % / 0.5235 %
||T1||/||T2|| : 12.8600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.892575 |
| 3 1 | 2 3 | 32 | | 0.439109 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027276 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023549 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8060 %
Double Excitation Contribution (+/-): 0.1233 % / 1.0706 %
||T1||/||T2|| : 9.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.431580 |
| 3 1 | 2 3 | 32 | | 0.888817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021925 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.032986 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045657 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039825 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.035531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.1610 %
Double Excitation Contribution (+/-): 0.8673 % / 55.9717 %
||T1||/||T2|| : 0.8714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.638202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.583035 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.167388 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.380927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.131394
Printed all double excitations greater than 0.150783
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= 0.405255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153881 4.187312
2 0.405636 11.037923
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= 0.405636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153881 4.187302
2 0.405636 11.037911
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 -124.064800513445817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4048 %
Double Excitation Contribution (+/-): 0.0767 % / 0.5185 %
||T1||/||T2|| : 12.9228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.892414 |
| 3 1 | 2 3 | 32 | | 0.439482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027109 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023480 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8191 %
Double Excitation Contribution (+/-): 0.1212 % / 1.0598 %
||T1||/||T2|| : 9.1477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.432083 |
| 3 1 | 2 3 | 32 | | 0.888639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021912 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.032513 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045473 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039773 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.035493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021734
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154181 4.195489
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154181 4.195483
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 -124.316255122309386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4110 %
Double Excitation Contribution (+/-): 0.0759 % / 0.5131 %
||T1||/||T2|| : 12.9915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.892241 |
| 3 1 | 2 3 | 32 | | 0.439884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026928 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023415 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015349
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.548010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4399777664 11.9724040461
2 0.5336825061 14.5222397207
3 0.5419986012 14.7485321795
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.030458524159940
@@ 4 2 -123.936753784450914
@@ 4 3 -123.928437689353800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1329 %
Double Excitation Contribution : 83.8671 %
||T1||/||T2|| : 0.4386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.150294 |
| 3 2 | 1 1 | 19 | | -0.150294 |
| 4 1 | 1 3 | 13 | | -0.321797 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.722420 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.373687 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.373687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.080332
Printed all double excitations greater than 0.183158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6481 %
Double Excitation Contribution : 8.3519 %
||T1||/||T2|| : 3.3126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.615962 |
| 2 3 | 2 1 | 35 | | 0.266833 |
| 3 2 | 1 1 | 19 | | -0.615962 |
| 3 2 | 2 1 | 20 | | -0.266833 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.063876 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.063876 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.063876 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.063876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191466
Printed all double excitations greater than 0.057799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1259 %
Double Excitation Contribution : 12.8741 %
||T1||/||T2|| : 2.6015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.593200 |
| 2 3 | 2 1 | 35 | | 0.255318 |
| 3 2 | 1 1 | 19 | | 0.593200 |
| 3 2 | 2 1 | 20 | | 0.255318 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.177615 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.084550 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.084550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.186683
Printed all double excitations greater than 0.071761
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= 0.541999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440039 11.974069
2 0.533696 14.522619
3 0.542011 14.748876
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.928425045595830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1357 %
Double Excitation Contribution : 83.8643 %
||T1||/||T2|| : 0.4386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.150344 |
| 3 2 | 1 1 | 19 | | -0.150344 |
| 4 1 | 1 3 | 13 | | -0.321784 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.722408 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.373680 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.373680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.080338
Printed all double excitations greater than 0.183155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6539 %
Double Excitation Contribution : 8.3461 %
||T1||/||T2|| : 3.3139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.615986 |
| 2 3 | 2 1 | 35 | | 0.266832 |
| 3 2 | 1 1 | 19 | | -0.615986 |
| 3 2 | 2 1 | 20 | | -0.266832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.063835 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.063835 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.063835 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.063835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191472
Printed all double excitations greater than 0.057779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1275 %
Double Excitation Contribution : 12.8725 %
||T1||/||T2|| : 2.6016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.593203 |
| 2 3 | 2 1 | 35 | | 0.255317 |
| 3 2 | 1 1 | 19 | | 0.593203 |
| 3 2 | 2 1 | 20 | | 0.255317 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.177684 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.084591 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.084591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.186684
Printed all double excitations greater than 0.071756
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= 0.533696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440123 11.976363
2 0.533713 14.523056
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.936723771272440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1528 %
Double Excitation Contribution : 83.8472 %
||T1||/||T2|| : 0.4389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.150393 |
| 3 2 | 1 1 | 19 | | -0.150393 |
| 4 1 | 1 3 | 13 | | -0.321995 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.722286 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.373692 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.373692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.080381
Printed all double excitations greater than 0.183136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6628 %
Double Excitation Contribution : 8.3372 %
||T1||/||T2|| : 3.3158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.616022 |
| 2 3 | 2 1 | 35 | | 0.266833 |
| 3 2 | 1 1 | 19 | | -0.616022 |
| 3 2 | 2 1 | 20 | | -0.266833 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.063773 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.063773 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.063773 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.063773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191481
Printed all double excitations greater than 0.057749
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441040 12.001306
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441031 12.001072
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.029404990032845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3109 %
Double Excitation Contribution : 83.6891 %
||T1||/||T2|| : 0.4415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.151136 |
| 3 2 | 1 1 | 19 | | -0.151136 |
| 4 1 | 1 3 | 13 | | -0.323588 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.721247 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.373658 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.373658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.080774
Printed all double excitations greater than 0.182963
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.548174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4337368296 11.8025795157
2 0.5174050280 14.0793070098
3 0.5406053324 14.7106194064
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.036699461010784
@@ 4 2 -123.953031262561908
@@ 4 3 -123.929830958168623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0020 %
Double Excitation Contribution (+/-): 0.9602 % / 80.0377 %
||T1||/||T2|| : 0.4844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.281156 |
| 2 3 | 2 1 | 35 | | -0.121697 |
| 3 2 | 1 1 | 19 | | 0.281156 |
| 3 2 | 2 1 | 20 | | 0.121697 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.696359 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.368759 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.368759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.087183
Printed all double excitations greater than 0.179998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5435 %
Double Excitation Contribution (+/-): 0.5599 % / 1.8967 %
||T1||/||T2|| : 6.3014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.621571 |
| 2 3 | 2 1 | 35 | | 0.277094 |
| 3 2 | 1 1 | 19 | | 0.621571 |
| 3 2 | 2 1 | 20 | | 0.277094 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010322 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010322 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.006765 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.016551 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.010617 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.009141 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | -0.010570 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | 0.006653 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.016533 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.010139 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | 0.006653 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.016533 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.010139 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.006765 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.009141 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.016551 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | -0.010570 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.010617 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006796 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | 0.008788 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | -0.011266 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.010766 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.012455 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.031127 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.017051 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.017101 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.015499 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.020282 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.013519 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | 0.007635 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.011630 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.009088 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.009712 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.010766 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.012455 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.025602 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.014893 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.014099 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.012750 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.031127 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.017051 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.017101 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.007458 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.011686 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.010403 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.006422 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.007771 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.006524 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.017166 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.007150 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.025602 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.014893 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.011427 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.014099 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.007458 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.013502 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.009712 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.007449 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.008383 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.022396 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.023892 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.007805 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.012894 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.020760 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.014858 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.007805 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.008180 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006280 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008670 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.007858 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.007216 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.017166 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.007150 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.013502 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.009712 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.007449 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.007771 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.006524 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.008383 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.022396 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.023892 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.007805 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.012894 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.020760 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.014858 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.007805 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.008180 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006280 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008670 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.007858 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.007216 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011151 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.012750 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.011686 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.010403 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.006422 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006796 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | 0.008788 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | -0.011266 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.015499 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.020282 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.013519 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.007635 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.011630 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.009088 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.009712 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.011427 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.006269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4498 %
Double Excitation Contribution (+/-): 0.5707 % / 3.9795 %
||T1||/||T2|| : 4.5801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.627840 |
| 2 3 | 2 1 | 35 | | -0.272813 |
| 3 2 | 1 1 | 19 | | 0.627840 |
| 3 2 | 2 1 | 20 | | 0.272813 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.105322 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.051695 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.051695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042662
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= 0.540605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433826 11.805013
2 0.517418 14.079663
3 0.540620 14.711014
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.929816444853969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0231 %
Double Excitation Contribution (+/-): 0.9598 % / 80.0171 %
||T1||/||T2|| : 0.4847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.281308 |
| 2 3 | 2 1 | 35 | | -0.121774 |
| 3 2 | 1 1 | 19 | | 0.281308 |
| 3 2 | 2 1 | 20 | | 0.121774 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.696253 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.368729 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.368729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.087231
Printed all double excitations greater than 0.179974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5455 %
Double Excitation Contribution (+/-): 0.5595 % / 1.8949 %
||T1||/||T2|| : 6.3041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.621582 |
| 2 3 | 2 1 | 35 | | 0.277089 |
| 3 2 | 1 1 | 19 | | 0.621582 |
| 3 2 | 2 1 | 20 | | 0.277089 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010320 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010320 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.006763 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.016544 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.010612 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.009139 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | -0.010565 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | 0.006651 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.016528 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.010136 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | 0.006651 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.016528 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.010136 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.006763 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.009139 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.016544 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | -0.010565 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.010612 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006792 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | 0.008782 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | -0.011259 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.010762 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.012450 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.031102 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.017039 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.017096 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.015498 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.020274 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.013513 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | 0.007632 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.011625 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.009084 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.009711 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.010762 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.012450 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.025576 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.014882 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.014093 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.012746 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.031102 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.017039 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.017096 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.007455 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.011677 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.010395 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.006419 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.007768 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.006522 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.017162 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.007148 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.025576 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.014882 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.011419 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.014093 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.007455 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.013493 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.009705 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.007447 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.008381 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.022394 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.023882 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.007801 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.012889 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.020750 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.014852 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.007804 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.008179 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006278 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008669 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.007856 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.007215 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.017162 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.007148 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.013493 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.009705 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.007447 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.007768 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.006522 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.008381 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.022394 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.023882 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.007801 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.012889 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.020750 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.014852 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.007804 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.008179 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006278 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008669 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.007856 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.007215 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011148 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.012746 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.011677 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.010395 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.006419 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006792 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | 0.008782 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | -0.011259 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.015498 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.020274 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.013513 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.007632 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.011625 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.009084 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.009711 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.011419 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197530
Printed all double excitations greater than 0.006267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4498 %
Double Excitation Contribution (+/-): 0.5702 % / 3.9800 %
||T1||/||T2|| : 4.5801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.627842 |
| 2 3 | 2 1 | 35 | | -0.272813 |
| 3 2 | 1 1 | 19 | | 0.627842 |
| 3 2 | 2 1 | 20 | | 0.272813 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.105392 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.051735 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.051735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042662
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= 0.517418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434091 11.812206
2 0.517444 14.080357
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.952992666208345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0726 %
Double Excitation Contribution (+/-): 0.9561 % / 79.9713 %
||T1||/||T2|| : 0.4855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.281666 |
| 2 3 | 2 1 | 35 | | -0.121956 |
| 3 2 | 1 1 | 19 | | 0.281666 |
| 3 2 | 2 1 | 20 | | 0.121956 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.695969 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.368723 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.368723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.087344
Printed all double excitations greater than 0.179919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5533 %
Double Excitation Contribution (+/-): 0.5581 % / 1.8887 %
||T1||/||T2|| : 6.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.621619 |
| 2 3 | 2 1 | 35 | | 0.277079 |
| 3 2 | 1 1 | 19 | | 0.621619 |
| 3 2 | 2 1 | 20 | | 0.277079 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010312 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010312 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.006748 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.016521 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.010596 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.009124 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | -0.010552 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | 0.006643 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.016504 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.010123 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | 0.006643 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.016504 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.010123 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.006748 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.009124 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.016521 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | -0.010552 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.010596 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006778 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | 0.008767 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | -0.011244 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.010759 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.012447 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.031012 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.016995 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.017078 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.015474 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.020231 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.013489 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | 0.007620 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.011607 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.009067 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.009703 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.010759 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.012447 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.025487 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.014836 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.014076 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.012741 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.031012 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.016995 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.017078 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.007452 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.011638 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.010372 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.006411 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.007754 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.006512 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.017156 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.007141 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.025487 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.014836 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.011401 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.014076 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.007452 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.013452 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.009682 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.007438 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.008381 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.022348 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.023820 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.007781 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.012866 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.020715 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.014822 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.007797 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.008171 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006274 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008664 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.007851 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.007211 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.017156 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.007141 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.013452 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.009682 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.007438 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.007754 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.006512 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.008381 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.022348 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.023820 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.007781 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.012866 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.020715 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.014822 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.007797 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.008171 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006274 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008664 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.007851 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.007211 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011141 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.012741 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.011638 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.010372 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.006411 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006778 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | 0.008767 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | -0.011244 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.015474 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.020231 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.013489 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.007620 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.011607 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.009067 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.009703 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.011401 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.006257
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435028 11.837706
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.435028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435020 11.837484
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.035416729760513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3334 %
Double Excitation Contribution (+/-): 0.9450 % / 79.7216 %
||T1||/||T2|| : 0.4896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.283561 |
| 2 3 | 2 1 | 35 | | -0.122849 |
| 3 2 | 1 1 | 19 | | 0.283561 |
| 3 2 | 2 1 | 20 | | 0.122849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.694660 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.368398 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.368398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.087940
Printed all double excitations greater than 0.179629
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1292575493
Total MP2 energy: -124.4475723291
Total CC2 energy: -124.4513955944
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3400568 | 9.25342 | 74633.851 | 97.33 |
| ^1A1 | 2 | 0.4071885 | 11.08016 | 89367.550 | 97.75 |
| ^1A1 | 3 | 0.5358832 | 14.58212 | 117612.767 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3047065 | 8.29149 | 66875.343 | 99.45 |
| ^3A1 | 2 | 0.3519058 | 9.57584 | 77234.401 | 99.68 |
| ^3A1 | 3 | 0.5016852 | 13.65155 | 110107.178 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2571919 | 6.99855 | 56447.096 | 97.18 |
| ^1B1 | 2 | 0.4300668 | 11.70271 | 94388.745 | 97.02 |
| ^1B1 | 3 | 0.6262757 | 17.04183 | 137451.635 | 94.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1488658 | 4.05084 | 32672.266 | 99.70 |
| ^3B1 | 2 | 0.4057650 | 11.04143 | 89055.121 | 99.50 |
| ^3B1 | 3 | 0.6055292 | 16.47729 | 132898.302 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2571919 | 6.99855 | 56447.096 | 97.18 |
| ^1B2 | 2 | 0.4300668 | 11.70271 | 94388.745 | 97.02 |
| ^1B2 | 3 | 0.6262757 | 17.04183 | 137451.635 | 94.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1488658 | 4.05084 | 32672.266 | 99.70 |
| ^3B2 | 2 | 0.4057650 | 11.04143 | 89055.121 | 99.50 |
| ^3B2 | 3 | 0.6055292 | 16.47729 | 132898.302 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5346942 | 14.54977 | 117351.806 | 95.00 |
| ^1A2 | 2 | 0.5358817 | 14.58208 | 117612.442 | 94.40 |
| ^1A2 | 3 | 0.6185301 | 16.83106 | 135751.672 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5179237 | 14.09342 | 113671.121 | 98.48 |
| ^3A2 | 2 | 0.5338135 | 14.52580 | 117158.518 | 98.21 |
| ^3A2 | 3 | 0.6028875 | 16.40540 | 132318.506 | 99.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1113387452
2 ^1A1 -124.0442070707
3 ^1A1 -123.9155123934
1 ^3A1 -124.1466891069
2 ^3A1 -124.0994897688
3 ^3A1 -123.9497103747
1 ^1B1 -124.1942036963
2 ^1B1 -124.0213288238
3 ^1B1 -123.8251198607
1 ^3B1 -124.3025297979
2 ^3B1 -124.0456306031
3 ^3B1 -123.8458663719
1 ^1B2 -124.1942036963
2 ^1B2 -124.0213288238
3 ^1B2 -123.8251198607
1 ^3B2 -124.3025297979
2 ^3B2 -124.0456306031
3 ^3B2 -123.8458663719
1 ^1A2 -123.9167014209
2 ^1A2 -123.9155138725
3 ^1A2 -123.8328654577
1 ^3A2 -123.9334718527
2 ^3A2 -123.9175821033
3 ^3A2 -123.8485081167
Total SCF energy: -124.1292575493
Total RSTAR energy: -124.4513955944
Total CCSD energy: -124.4596667961
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3414608 | 9.29162 | 74941.993 | 95.45 |
| ^1A1 | 2 | 0.4024651 | 10.95163 | 88330.877 | 93.65 |
| ^1A1 | 3 | 0.4686129 | 12.75161 | 102848.646 | 31.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3087679 | 8.40200 | 67766.728 | 99.05 |
| ^3A1 | 2 | 0.3571984 | 9.71986 | 78395.984 | 99.34 |
| ^3A1 | 3 | 0.5018554 | 13.65618 | 110144.523 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2565285 | 6.98050 | 56301.504 | 94.88 |
| ^1B1 | 2 | 0.4266199 | 11.60892 | 93632.250 | 92.16 |
| ^1B1 | 3 | 0.6236159 | 16.96945 | 136867.859 | 53.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1539898 | 4.19028 | 33796.862 | 99.49 |
| ^3B1 | 2 | 0.4079914 | 11.10201 | 89543.758 | 98.99 |
| ^3B1 | 3 | 0.6141638 | 16.71225 | 134793.379 | 95.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2565285 | 6.98050 | 56301.504 | 94.88 |
| ^1B2 | 2 | 0.4266199 | 11.60892 | 93632.250 | 92.16 |
| ^1B2 | 3 | 0.6236159 | 16.96945 | 136867.859 | 53.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1539898 | 4.19028 | 33796.862 | 99.49 |
| ^3B2 | 2 | 0.4079914 | 11.10201 | 89543.758 | 98.99 |
| ^3B2 | 3 | 0.6141638 | 16.71225 | 134793.379 | 95.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4686136 | 12.75163 | 102848.803 | 23.77 |
| ^1A2 | 2 | 0.5377361 | 14.63254 | 118019.424 | 94.14 |
| ^1A2 | 3 | 0.5480096 | 14.91210 | 120274.194 | 86.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4676390 | 12.72510 | 102634.894 | 35.15 |
| ^3A2 | 2 | 0.5199113 | 14.14751 | 114107.335 | 98.29 |
| ^3A2 | 3 | 0.5481737 | 14.91657 | 120310.226 | 93.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1182059475
2 ^1A1 -124.0572017041
3 ^1A1 -123.9910538805
1 ^3A1 -124.1508988616
2 ^3A1 -124.1024684091
3 ^3A1 -123.9578114183
1 ^1B1 -124.2031382660
2 ^1B1 -124.0330468697
3 ^1B1 -123.8360509400
1 ^3B1 -124.3056769625
2 ^3B1 -124.0516754109
3 ^3B1 -123.8455029659
1 ^1B2 -124.2031382660
2 ^1B2 -124.0330468697
3 ^1B2 -123.8360509400
1 ^3B2 -124.3056769625
2 ^3B2 -124.0516754109
3 ^3B2 -123.8455029659
1 ^1A2 -123.9910531635
2 ^1A2 -123.9219307306
3 ^1A2 -123.9116572423
1 ^3A2 -123.9920278045
2 ^3A2 -123.9397555191
3 ^3A2 -123.9114930657
Total SCF energy: -124.1292575493
Total RSTAR energy: -124.4596667961
Total CC3 energy: -124.4704362906
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3365838 | 9.15891 | 73871.606 | 94.62 |
| ^1A1 | 2 | 0.3996231 | 10.87430 | 87707.124 | 92.21 |
| ^1A1 | 3 | 0.4410320 | 12.00109 | 96795.346 | 22.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3044069 | 8.28333 | 66809.592 | 98.86 |
| ^3A1 | 2 | 0.3562217 | 9.69329 | 78181.627 | 99.24 |
| ^3A1 | 3 | 0.5006638 | 13.62376 | 109883.007 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2545820 | 6.92753 | 55874.281 | 94.27 |
| ^1B1 | 2 | 0.4239691 | 11.53678 | 93050.451 | 90.86 |
| ^1B1 | 3 | 0.5963749 | 16.22819 | 130889.161 | 17.82 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1541812 | 4.19548 | 33838.855 | 99.41 |
| ^3B1 | 2 | 0.4056358 | 11.03791 | 89026.762 | 98.82 |
| ^3B1 | 3 | 0.5906916 | 16.07354 | 129641.814 | 43.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2545820 | 6.92753 | 55874.281 | 94.27 |
| ^1B2 | 2 | 0.4239691 | 11.53678 | 93050.451 | 90.86 |
| ^1B2 | 3 | 0.5963749 | 16.22819 | 130889.161 | 17.82 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1541812 | 4.19548 | 33838.855 | 99.41 |
| ^3B2 | 2 | 0.4056358 | 11.03791 | 89026.762 | 98.82 |
| ^3B2 | 3 | 0.5906916 | 16.07354 | 129641.814 | 43.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4410313 | 12.00107 | 96795.181 | 16.31 |
| ^1A2 | 2 | 0.5337125 | 14.52306 | 117136.357 | 91.66 |
| ^1A2 | 3 | 0.5420112 | 14.74888 | 118957.717 | 87.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4350196 | 11.83748 | 95475.757 | 19.33 |
| ^3A2 | 2 | 0.5174436 | 14.08036 | 113565.748 | 97.55 |
| ^3A2 | 3 | 0.5406198 | 14.71101 | 118652.340 | 95.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1338524845
2 ^1A1 -124.0708132251
3 ^1A1 -124.0294042408
1 ^3A1 -124.1660293885
2 ^3A1 -124.1142145824
3 ^3A1 -123.9697724668
1 ^1B1 -124.2158543319
2 ^1B1 -124.0464672368
3 ^1B1 -123.8740613859
1 ^3B1 -124.3162551223
2 ^3B1 -124.0648005134
3 ^3B1 -123.8797447188
1 ^1B2 -124.2158543319
2 ^1B2 -124.0464672368
3 ^1B2 -123.8740613859
1 ^3B2 -124.3162551223
2 ^3B2 -124.0648005134
3 ^3B2 -123.8797447188
1 ^1A2 -124.0294049900
2 ^1A2 -123.9367237713
3 ^1A2 -123.9284250456
1 ^3A2 -124.0354167298
2 ^3A2 -123.9529926662
3 ^3A2 -123.9298164449
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12479.542 1289.488
Date and time (Linux) : Wed Oct 9 16:43:49 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 28 minutes 1 second
Total wall time used in DALTON: 21 minutes 30 seconds
Date and time (Linux) : Wed Oct 9 16:43:49 2019
Host name : nazare077.cluster
Reference in New Issue Copy Permalink